#------------------------------------------------------------------------------
#$Date: 2025-07-01 16:02:49 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1346 $
#$URL: svn://crystallography.net/testcod/cif/4/50/00/4500029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4500029
loop_
_publ_author_name
'Das, Uday'
'Chattopadhyay, Basab'
'Mukherjee, Monika'
'Mukherjee, Alok K.'
_publ_section_title
;
 Structure Analysis of Molecular Compounds withZ′ = 2 Using
 Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its
 Derivatives
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1021/cg201290g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C10 H12 O3'
_chemical_formula_weight         180.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2011-07-26T15:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-26T15:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.7868(33)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.8863(14)
_cell_length_b                   10.6470(13)
_cell_length_c                   13.9018(17)
_cell_measurement_temperature    293
_cell_volume                     1866.0(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2011-07-26T15:30|10|ud|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0199
_pd_meas_2theta_range_max        100.0018
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4774
_pd_phase_name
'from E:/notalldone/3-(3-Methoxyphenyl)propionic acid_d/gsas_sm1/Cr'
_pd_proc_2theta_range_inc        0.0199
_pd_proc_2theta_range_max        100.0018
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2011-07-26T15:30:32
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    75.1543     2:   -29.9583     3:   -26.3137     4:    40.3429    
      5:   -28.4266     6:    8.79851     7:    4.76003     8:   -10.9372    
      9:    9.28945    10:   -4.94755    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   = 1444.200 #2(GV)   = -476.600 #3(GW)   =   66.526
 #4(LX)   =    1.000 #5(LY)   =   34.498 #6(trns) =    0.000
 #7(asym) =  -0.7357 #8(shft) =  -0.8505 #9(GP)   =    0.000
 #10(stec)=    71.75 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =   -0.014 #17(L13) =    0.005 #18(L23) =   -0.003
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0609
_pd_proc_ls_prof_wR_expected     0.0673
_pd_proc_ls_prof_wR_factor       0.0853
_pd_proc_number_of_points        4774
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_restraints     105
_refine_ls_R_Fsqd_factor         0.14346
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         12.621
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -14
_reflns_number_total             1922
_cod_data_source_file            cg201290g_si_004.cif
_cod_data_source_block           10_publ
_cod_original_cell_volume        1866.0(6)
_cod_database_code               4500029
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1A 0.78898(12) 1.14202(21) 0.33271(11) 1.0 Uiso 0.04 4
C C2A 0.82565(12) 1.23458(12) 0.40988(20) 1.0 Uiso 0.04 4
C C3A 0.87587(10) 1.20158(17) 0.51603(16) 1.0 Uiso 0.04 4
C C4A 0.88908(8) 1.07583(17) 0.54459(14) 1.0 Uiso 0.04 4
C C5A 0.85228(9) 0.98378(11) 0.46702(14) 1.0 Uiso 0.04 4
C C6A 0.80197(9) 1.01622(18) 0.36086(13) 1.0 Uiso 0.04 4
C C7A 0.76253(7) 0.91610(22) 0.27729(10) 1.0 Uiso 0.04 4
C C8A 0.78426(7) 0.78327(21) 0.32360(10) 1.0 Uiso 0.04 4
C C9A 0.74438(11) 0.68360(24) 0.23976(18) 1.0 Uiso 0.04 4
O O1A 0.76177(14) 0.56483(24) 0.27707(20) 1.0 Uiso 0.04 4
O O2A 0.69973(13) 0.70838(27) 0.14567(20) 1.0 Uiso 0.04 4
O O3A 0.93796(12) 1.04253(19) 0.64915(15) 1.0 Uiso 0.04 4
C C13A 0.97330(8) 1.14129(11) 0.72440(10) 1.0 Uiso 0.04 4
C C1B 0.40457(12) 1.08369(21) 0.05894(11) 1.0 Uiso 0.04 4
C C2B 0.43793(12) 1.17321(12) 0.13879(20) 1.0 Uiso 0.04 4
C C3B 0.48314(11) 1.13633(17) 0.24407(16) 1.0 Uiso 0.04 4
C C4B 0.49466(8) 1.00954(18) 0.26895(14) 1.0 Uiso 0.04 4
C C5B 0.46071(9) 0.92066(10) 0.18843(14) 1.0 Uiso 0.04 4
C C6B 0.41545(10) 0.95657(18) 0.08270(13) 1.0 Uiso 0.04 4
C C7B 0.37929(7) 0.85942(22) -0.00347(10) 1.0 Uiso 0.04 4
C C8B 0.39840(7) 0.72505(21) 0.03954(10) 1.0 Uiso 0.04 4
C C9B 0.36287(11) 0.62658(24) -0.04564(17) 1.0 Uiso 0.04 4
O O1B 0.37967(14) 0.50794(24) -0.00808(19) 1.0 Uiso 0.04 4
O O2B 0.32254(13) 0.65124(26) -0.14019(19) 1.0 Uiso 0.04 4
O O3B 0.53970(12) 0.97241(22) 0.37291(16) 1.0 Uiso 0.04 4
C C13B 0.57268(9) 1.06803(15) 0.45138(12) 1.0 Uiso 0.04 4
H H1A 0.75583 1.16488 0.2621 1.0 Uiso 0.06 4
H H2A 0.81662 1.31839 0.39021 1.0 Uiso 0.06 4
H H3A 0.90087 1.26392 0.56727 1.0 Uiso 0.06 4
H H5A 0.86217 0.90035 0.48651 1.0 Uiso 0.06 4
H H7A1 0.79596 0.92532 0.23202 1.0 Uiso 0.06 4
H H7A2 0.68976 0.92558 0.2391 1.0 Uiso 0.06 4
H H8A1 0.75106 0.77362 0.36898 1.0 Uiso 0.06 4
H H8A2 0.85724 0.77335 0.36186 1.0 Uiso 0.06 4
H H13A1 0.91595 1.19111 0.7185 1.0 Uiso 0.06 4
H H13A2 1.00466 1.10712 0.79206 1.0 Uiso 0.06 4
H H13A3 1.02266 1.19051 0.7125 1.0 Uiso 0.06 4
H HOA 0.73846 0.51506 0.22761 1.0 Uiso 0.06 4
H H1B 0.37443 1.10944 -0.01113 1.0 Uiso 0.06 4
H H2B 0.42998 1.2578 0.12153 1.0 Uiso 0.06 4
H H3B 0.50557 1.19659 0.29725 1.0 Uiso 0.06 4
H H5B 0.4689 0.83634 0.20622 1.0 Uiso 0.06 4
H H7B1 0.41606 0.87176 -0.04518 1.0 Uiso 0.06 4
H H7B2 0.30702 0.87068 -0.04442 1.0 Uiso 0.06 4
H H8B1 0.36152 0.71411 0.08151 1.0 Uiso 0.06 4
H H8B2 0.47057 0.71519 0.08078 1.0 Uiso 0.06 4
H H13B1 0.51465 1.11701 0.44457 1.0 Uiso 0.06 4
H H13B2 0.60161 1.03101 0.5181 1.0 Uiso 0.06 4
H H13B3 0.62345 1.11846 0.44326 1.0 Uiso 0.06 4
H HOB 0.35842 0.45871 -0.05795 1.0 Uiso 0.06 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 80.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 24.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
H 96.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C6A 120.41(10) 1_555 . 1_555 N
C2A C1A H1A 119.46(23) 1_555 . 1_555 N
C6A C1A H1A 120.12(20) 1_555 . 1_555 N
C1A C2A C3A 120.05(9) 1_555 . 1_555 N
C1A C2A H2A 119.72(23) 1_555 . 1_555 N
C3A C2A H2A 120.23(24) 1_555 . 1_555 N
C2A C3A C4A 119.75(10) 1_555 . 1_555 N
C2A C3A H3A 119.66(23) 1_555 . 1_555 N
C4A C3A H3A 120.58(20) 1_555 . 1_555 N
C3A C4A C5A 119.90(11) 1_555 . 1_555 N
C3A C4A O3A 120.10(12) 1_555 . 1_555 N
C5A C4A O3A 120.00(12) 1_555 . 1_555 N
C4A C5A C6A 120.59(10) 1_555 . 1_555 N
C4A C5A H5A 119.43(17) 1_555 . 1_555 N
C6A C5A H5A 119.97(16) 1_555 . 1_555 N
C1A C6A C5A 119.30(10) 1_555 . 1_555 N
C1A C6A C7A 120.38(12) 1_555 . 1_555 N
C5A C6A C7A 120.32(12) 1_555 . 1_555 N
C6A C7A C8A 112.77(10) 1_555 . 1_555 N
C6A C7A H7A1 108.96(16) 1_555 . 1_555 N
C6A C7A H7A2 108.77(16) 1_555 . 1_555 N
C8A C7A H7A1 108.40(16) 1_555 . 1_555 N
C8A C7A H7A2 108.42(15) 1_555 . 1_555 N
H7A1 C7A H7A2 109.48(13) 1_555 . 1_555 N
C7A C8A C9A 112.54(12) 1_555 . 1_555 N
C7A C8A H8A1 108.73(15) 1_555 . 1_555 N
C7A C8A H8A2 108.68(15) 1_555 . 1_555 N
C9A C8A H8A1 108.80(15) 1_555 . 1_555 N
C9A C8A H8A2 108.79(15) 1_555 . 1_555 N
H8A1 C8A H8A2 109.26(13) 1_555 . 1_555 N
C8A C9A O1A 114.58(13) 1_555 . 1_555 N
C8A C9A O2A 122.47(13) 1_555 . 1_555 N
O1A C9A O2A 122.95(14) 1_555 . 1_555 N
C9A O1A H0A 109.83(27) 1_555 . 1_555 N
C4A O3A C13A 117.11(13) 1_555 . 1_555 N
O3A C13A H13A1 109.79(13) 1_555 . 1_555 N
O3A C13A H13A2 109.08(12) 1_555 . 1_555 N
O3A C13A H13A3 109.83(13) 1_555 . 1_555 N
H13A1 C13A H13A2 109.43(13) 1_555 . 1_555 N
H13A1 C13A H13A3 109.25(11) 1_555 . 1_555 N
H13A2 C13A H13A3 109.44(11) 1_555 . 1_555 N
C2B C1B C6B 120.91(10) 1_555 . 1_555 N
C2B C1B H1B 119.37(23) 1_555 . 1_555 N
C6B C1B H1B 119.71(20) 1_555 . 1_555 N
C1B C2B C3B 120.13(9) 1_555 . 1_555 N
C1B C2B H2B 119.80(24) 1_555 . 1_555 N
C3B C2B H2B 120.07(24) 1_555 . 1_555 N
C2B C3B C4B 119.57(10) 1_555 . 1_555 N
C2B C3B H3B 119.83(23) 1_555 . 1_555 N
C4B C3B H3B 120.60(20) 1_555 . 1_555 N
C3B C4B C5B 119.86(11) 1_555 . 1_555 N
C3B C4B O3B 119.87(12) 1_555 . 1_555 N
C5B C4B O3B 120.27(12) 1_555 . 1_555 N
C4B C5B C6B 121.06(10) 1_555 . 1_555 N
C4B C5B H5B 118.91(17) 1_555 . 1_555 N
C6B C5B H5B 120.03(17) 1_555 . 1_555 N
C1B C6B C5B 118.48(10) 1_555 . 1_555 N
C1B C6B C7B 121.07(12) 1_555 . 1_555 N
C5B C6B C7B 120.45(12) 1_555 . 1_555 N
C6B C7B C8B 112.79(10) 1_555 . 1_555 N
C6B C7B H7B1 108.26(16) 1_555 . 1_555 N
C6B C7B H7B2 108.28(16) 1_555 . 1_555 N
C8B C7B H7B1 108.99(16) 1_555 . 1_555 N
C8B C7B H7B2 108.98(15) 1_555 . 1_555 N
H7B1 C7B H7B2 109.50(13) 1_555 . 1_555 N
C7B C8B C9B 113.51(11) 1_555 . 1_555 N
C7B C8B H8B1 108.12(15) 1_555 . 1_555 N
C7B C8B H8B2 108.20(15) 1_555 . 1_555 N
C9B C8B H8B1 108.76(15) 1_555 . 1_555 N
C9B C8B H8B2 108.70(15) 1_555 . 1_555 N
H8B1 C8B H8B2 109.50(13) 1_555 . 1_555 N
C8B C9B O1B 113.71(13) 1_555 . 1_555 N
C8B C9B O2B 123.31(13) 1_555 . 1_555 N
O1B C9B O2B 122.98(14) 1_555 . 1_555 N
C9B O1B H0B 109.21(27) 1_555 . 1_555 N
C4B O3B C13B 117.44(14) 1_555 . 1_555 N
O3B C13B H13B1 109.68(15) 1_555 . 1_555 N
O3B C13B H13B2 109.13(15) 1_555 . 1_555 N
O3B C13B H13B3 109.72(15) 1_555 . 1_555 N
H13B1 C13B H13B2 109.42(14) 1_555 . 1_555 N
H13B1 C13B H13B3 109.40(15) 1_555 . 1_555 N
H13B2 C13B H13B3 109.48(13) 1_555 . 1_555 N
C7A H7A1 H7A2 35.23(6) 1_555 . 1_555 N
C7A H7A2 H7A1 35.29(8) 1_555 . 1_555 N
C8A H8A1 H8A2 35.42(7) 1_555 . 1_555 N
C8A H8A2 H8A1 35.32(8) 1_555 . 1_555 N
C13A H13A1 H13A2 35.24(8) 1_555 . 1_555 N
C13A H13A1 H13A3 35.37(7) 1_555 . 1_555 N
H13A2 H13A1 H13A3 59.993(6) 1_555 . 1_555 N
C13A H13A2 H13A1 35.33(7) 1_555 . 1_555 N
C13A H13A2 H13A3 35.32(7) 1_555 . 1_555 N
H13A1 H13A2 H13A3 59.999(7) 1_555 . 1_555 N
C13A H13A3 H13A1 35.38(7) 1_555 . 1_555 N
C13A H13A3 H13A2 35.24(7) 1_555 . 1_555 N
H13A1 H13A3 H13A2 60.0078(27) 1_555 . 1_555 N
C7B H7B1 H7B2 35.30(7) 1_555 . 1_555 N
C7B H7B2 H7B1 35.21(8) 1_555 . 1_555 N
C8B H8B1 H8B2 35.20(7) 1_555 . 1_555 N
C8B H8B2 H8B1 35.30(8) 1_555 . 1_555 N
C13B H13B1 H13B2 35.27(8) 1_555 . 1_555 N
C13B H13B1 H13B3 35.28(8) 1_555 . 1_555 N
H13B2 H13B1 H13B3 59.994(6) 1_555 . 1_555 N
C13B H13B2 H13B1 35.31(8) 1_555 . 1_555 N
C13B H13B2 H13B3 35.26(8) 1_555 . 1_555 N
H13B1 H13B2 H13B3 60.000(7) 1_555 . 1_555 N
C13B H13B3 H13B1 35.32(8) 1_555 . 1_555 N
C13B H13B3 H13B2 35.26(8) 1_555 . 1_555 N
H13B1 H13B3 H13B2 60.0061(27) 1_555 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.3868(12) . 1_555 N
C1A C6A 1.3858(12) . 1_555 N
C1A H1A 0.9252(11) . 1_555 N
C2A C1A 1.3868(12) . 1_555 N
C2A C3A 1.3872(12) . 1_555 N
C2A H2A 0.9263(12) . 1_555 N
C3A C2A 1.3872(12) . 1_555 N
C3A C4A 1.3866(12) . 1_555 N
C3A H3A 0.9280(11) . 1_555 N
C4A C3A 1.3866(12) . 1_555 N
C4A C5A 1.3865(12) . 1_555 N
C4A O3A 1.3683(13) . 1_555 N
C5A C4A 1.3865(12) . 1_555 N
C5A C6A 1.3859(12) . 1_555 N
C5A H5A 0.9220(11) . 1_555 N
C6A C1A 1.3858(12) . 1_555 N
C6A C5A 1.3859(12) . 1_555 N
C6A C7A 1.5008(12) . 1_555 N
C7A C6A 1.5008(12) . 1_555 N
C7A C8A 1.5306(13) . 1_555 N
C7A H7A1 0.9307(11) . 1_555 N
C7A H7A2 0.9291(9) . 1_555 N
C8A C7A 1.5306(13) . 1_555 N
C8A C9A 1.5000(12) . 1_555 N
C8A H8A1 0.9300(12) . 1_555 N
C8A H8A2 0.9323(9) . 1_555 N
C9A C8A 1.5000(12) . 1_555 N
C9A O1A 1.3496(13) . 1_555 N
C9A O2A 1.2186(13) . 1_555 N
O1A C9A 1.3496(13) . 1_555 N
O1A H0A 0.8196(12) . 1_555 N
O2A C9A 1.2186(13) . 1_555 N
O3A C4A 1.3683(13) . 1_555 N
O3A C13A 1.4178(12) . 1_555 N
C13A O3A 1.4178(12) . 1_555 N
C13A H13A1 0.9314(11) . 1_555 N
C13A H13A2 0.9291(12) . 1_555 N
C13A H13A3 0.9310(10) . 1_555 N
C1B C2B 1.3871(12) . 1_555 N
C1B C6B 1.3864(12) . 1_555 N
C1B H1B 0.9260(11) . 1_555 N
C2B C1B 1.3871(12) . 1_555 N
C2B C3B 1.3855(12) . 1_555 N
C2B H2B 0.9267(12) . 1_555 N
C3B C2B 1.3855(12) . 1_555 N
C3B C4B 1.3860(12) . 1_555 N
C3B H3B 0.9286(11) . 1_555 N
C4B C3B 1.3860(12) . 1_555 N
C4B C5B 1.3886(12) . 1_555 N
C4B O3B 1.3704(13) . 1_555 N
C5B C4B 1.3886(12) . 1_555 N
C5B C6B 1.3882(12) . 1_555 N
C5B H5B 0.9255(10) . 1_555 N
C6B C1B 1.3864(12) . 1_555 N
C6B C5B 1.3882(12) . 1_555 N
C6B C7B 1.5008(12) . 1_555 N
C7B C6B 1.5008(12) . 1_555 N
C7B C8B 1.5303(13) . 1_555 N
C7B H7B1 0.9288(11) . 1_555 N
C7B H7B2 0.9309(9) . 1_555 N
C8B C7B 1.5303(13) . 1_555 N
C8B C9B 1.5016(12) . 1_555 N
C8B H8B1 0.9309(12) . 1_555 N
C8B H8B2 0.9287(9) . 1_555 N
C9B C8B 1.5016(12) . 1_555 N
C9B O1B 1.3492(13) . 1_555 N
C9B O2B 1.2220(13) . 1_555 N
O1B C9B 1.3492(13) . 1_555 N
O1B H0B 0.8190(12) . 1_555 N
O2B C9B 1.2220(13) . 1_555 N
O3B C4B 1.3704(13) . 1_555 N
O3B C13B 1.4204(13) . 1_555 N
C13B O3B 1.4204(13) . 1_555 N
C13B H13B1 0.9308(12) . 1_555 N
C13B H13B2 0.9298(12) . 1_555 N
C13B H13B3 0.9299(12) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
28.0 0.0357 31.16512 31.16531
27.0 0.0370 30.92061 30.92080
27.0 0.0370 30.68110 30.68129
26.0 0.0385 30.44657 30.44676
26.0 0.0385 30.21698 30.21717
26.0 0.0385 29.99231 29.99250
26.0 0.0385 29.77251 29.77270
26.0 0.0385 29.55758 29.55776
26.0 0.0385 29.34750 29.34767
27.0 0.0370 29.14222 29.14239
27.0 0.0370 28.94168 28.94186
27.0 0.0370 28.74593 28.74610
27.0 0.0370 28.55488 28.55505
27.0 0.0370 28.36853 28.36870
27.0 0.0370 28.18684 28.18701
27.0 0.0370 28.00979 28.00996
27.0 0.0370 27.83734 27.83751
27.0 0.0370 27.66949 27.66965
27.0 0.0370 27.50620 27.50635
27.0 0.0370 27.34743 27.34757
26.0 0.0385 27.19316 27.19331
26.0 0.0385 27.04336 27.04351
26.0 0.0385 26.89802 26.89818
26.0 0.0385 26.75711 26.75726
26.0 0.0385 26.62058 26.62073
27.0 0.0370 26.48842 26.48857
27.0 0.0370 26.36061 26.36074
27.0 0.0370 26.23712 26.23726
27.0 0.0370 26.11791 26.11805
27.0 0.0370 26.00297 26.00310
27.0 0.0370 25.89228 25.89240
27.0 0.0370 25.78578 25.78591
27.0 0.0370 25.68348 25.68361
27.0 0.0370 25.58534 25.58547
27.0 0.0370 25.49135 25.49148
27.0 0.0370 25.40145 25.40157
27.0 0.0370 25.31565 25.31577
27.0 0.0370 25.23390 25.23401
28.0 0.0357 25.15619 25.15631
28.0 0.0357 25.08248 25.08260
28.0 0.0357 25.01278 25.01288
28.0 0.0357 24.94702 24.94712
28.0 0.0357 24.88520 24.88531
27.0 0.0370 24.82729 24.82740
27.0 0.0370 24.77326 24.77336
27.0 0.0370 24.72311 24.72320
27.0 0.0370 24.67677 24.67687
27.0 0.0370 24.63427 24.63436
27.0 0.0370 24.59554 24.59562
28.0 0.0357 24.56059 24.56067
28.0 0.0357 24.52936 24.52945
28.0 0.0357 24.50187 24.50195
28.0 0.0357 24.47805 24.47813
27.0 0.0370 24.45791 24.45799
27.0 0.0370 24.44141 24.44148
27.0 0.0370 24.42853 24.42860
26.0 0.0385 24.41925 24.41933
25.0 0.0400 24.41355 24.41362
25.0 0.0400 24.41139 24.41146
26.0 0.0385 24.41278 24.41284
27.0 0.0370 24.41766 24.41772
26.0 0.0385 24.42601 24.42607
27.0 0.0370 24.43784 24.43789
27.0 0.0370 24.45309 24.45315
27.0 0.0370 24.47177 24.47182
27.0 0.0370 24.49381 24.49387
27.0 0.0370 24.51924 24.54130
27.0 0.0370 24.54801 24.57133
27.0 0.0370 24.58011 24.60479
27.0 0.0370 24.61550 24.64164
27.0 0.0370 24.65418 24.68194
26.0 0.0385 24.69611 24.72563
27.0 0.0370 24.74127 24.77274
27.0 0.0370 24.78964 24.82324
27.0 0.0370 24.84120 24.87718
27.0 0.0370 24.89593 24.93453
28.0 0.0357 24.95381 24.99532
28.0 0.0357 25.01480 25.05956
28.0 0.0357 25.07892 25.12733
28.0 0.0357 25.14609 25.19861
27.0 0.0370 25.21634 25.27350
27.0 0.0370 25.28962 25.35207
27.0 0.0370 25.36592 25.43442
28.0 0.0357 25.44522 25.52071
28.0 0.0357 25.52749 25.61115
28.0 0.0357 25.61271 25.70613
28.0 0.0357 25.70087 25.80625
28.0 0.0357 25.79194 25.91257
28.0 0.0357 25.88590 26.02692
28.0 0.0357 25.98274 26.15233
28.0 0.0357 26.08241 26.29348
28.0 0.0357 26.18493 26.45735
29.0 0.03448 26.29025 26.65321
29.0 0.03448 26.39836 26.89226
30.0 0.03333 26.50923 27.18621
31.0 0.03226 26.62287 27.54469
30.0 0.03333 26.73921 27.97188
31.0 0.03226 26.85828 28.46255
31.0 0.03226 26.98002 28.99842
32.0 0.03125 27.10445 29.54484
33.0 0.03030 27.23150 30.04925
33.0 0.03030 27.36120 30.44680
34.0 0.02941 27.49350 30.68057
33.0 0.03030 27.62840 30.72941
33.0 0.03030 27.76585 30.61757
32.0 0.03125 27.90587 30.39776
31.0 0.03226 28.04842 30.12897
31.0 0.03226 28.19348 29.86237
30.0 0.03333 28.34103 29.63452
31.0 0.03226 28.49105 29.46619
31.0 0.03226 28.64351 29.36458
32.0 0.03125 28.79844 29.32695
32.0 0.03125 28.95577 29.34467
31.0 0.03226 29.11550 29.40660
31.0 0.03226 29.27761 29.50171
32.0 0.03125 29.44205 29.62059
32.0 0.03125 29.60888 29.75603
31.0 0.03226 29.77801 29.90290
31.0 0.03226 29.94945 30.05790
32.0 0.03125 30.12317 30.21891
32.0 0.03125 30.29917 30.38466
32.0 0.03125 30.47742 30.55439
33.0 0.03030 30.65791 30.72764
33.0 0.03030 30.84058 30.90408
33.0 0.03030 31.02549 31.08354
33.0 0.03030 31.21254 31.26583
33.0 0.03030 31.40178 31.45085
32.0 0.03125 31.59315 31.63847
32.0 0.03125 31.78664 31.82864
32.0 0.03125 31.98224 32.02126
31.0 0.03226 32.17994 32.21628
32.0 0.03125 32.37970 32.41363
33.0 0.03030 32.58153 32.61327
33.0 0.03030 32.78540 32.81517
33.0 0.03030 32.99127 33.01923
33.0 0.03030 33.19916 33.22546
33.0 0.03030 33.40903 33.43383
33.0 0.03030 33.62087 33.64429
34.0 0.02941 33.83467 33.83456
34.0 0.02941 34.05040 34.05029
33.0 0.03030 34.26804 34.26794
33.0 0.03030 34.48759 34.48750
33.0 0.03030 34.70903 34.70893
34.0 0.02941 34.93235 34.93223
34.0 0.02941 35.15750 35.15740
34.0 0.02941 35.38451 35.38439
34.0 0.02941 35.61331 35.61319
34.0 0.02941 35.84394 35.84382
35.0 0.02857 36.07633 36.07622
35.0 0.02857 36.31052 36.31039
35.0 0.02857 36.54646 36.54633
35.0 0.02857 36.78413 36.78401
35.0 0.02857 37.02352 37.02338
35.0 0.02857 37.26462 37.26450
34.0 0.02941 37.50742 37.50728
35.0 0.02857 37.75188 37.75175
35.0 0.02857 37.99802 37.99789
35.0 0.02857 38.24578 38.24564
36.0 0.02778 38.49520 38.49506
36.0 0.02778 38.74622 38.74607
37.0 0.02703 38.99881 38.99868
37.0 0.02703 39.25304 39.25289
37.0 0.02703 39.50878 39.50866
37.0 0.02703 39.76609 39.76593
37.0 0.02703 40.02496 40.02480
36.0 0.02778 40.28532 40.28517
36.0 0.02778 40.54720 40.54705
37.0 0.02703 40.81058 40.81044
37.0 0.02703 41.07542 41.07527
38.0 0.02632 41.34174 41.34158
38.0 0.02632 41.60950 41.60935
39.0 0.02564 41.87869 41.87852
39.0 0.02564 42.14932 42.14914
39.0 0.02564 42.42133 42.42116
39.0 0.02564 42.69473 42.69456
38.0 0.02632 42.96951 42.96934
38.0 0.02632 43.24564 43.24547
39.0 0.02564 43.52312 43.52294
39.0 0.02564 43.80194 43.80175
39.0 0.02564 44.08207 44.08190
39.0 0.02564 44.36351 44.36334
40.0 0.02500 44.64625 44.64607
39.0 0.02564 44.93024 44.93006
39.0 0.02564 45.21551 45.21533
39.0 0.02564 45.50201 45.50183
39.0 0.02564 45.78978 45.78959
39.0 0.02564 46.07872 46.07855
39.0 0.02564 46.36890 46.36872
39.0 0.02564 46.66026 46.66008
39.0 0.02564 46.95283 46.95263
40.0 0.02500 47.24652 47.24634
40.0 0.02500 47.54138 47.54120
40.0 0.02500 47.83739 47.83721
41.0 0.02439 48.13453 48.13433
42.0 0.02381 48.43276 48.43256
42.0 0.02381 48.73212 48.73192
42.0 0.02381 49.03252 49.03232
42.0 0.02381 49.33403 49.33384
42.0 0.02381 49.63659 49.63640
42.0 0.02381 49.94019 49.93999
43.0 0.02326 50.24485 50.24464
43.0 0.02326 50.55052 50.55031
43.0 0.02326 50.85718 50.85698
43.0 0.02326 51.16486 51.16465
43.0 0.02326 51.47351 51.47329
43.0 0.02326 51.78311 51.78291
43.0 0.02326 52.09373 52.09351
43.0 0.02326 52.40524 52.40504
43.0 0.02326 52.71770 52.71749
44.0 0.02273 53.03111 53.03088
44.0 0.02273 53.34538 53.34517
44.0 0.02273 53.66055 53.66034
44.0 0.02273 53.97665 53.97642
44.0 0.02273 54.29357 54.29335
45.0 0.02222 54.61140 54.61118
45.0 0.02222 54.93007 54.92985
46.0 0.02174 55.24954 55.24932
46.0 0.02174 55.56988 55.56965
47.0 0.02128 55.89099 55.89077
47.0 0.02128 56.21290 56.21270
47.0 0.02128 56.53565 56.53542
47.0 0.02128 56.85915 56.85892
48.0 0.02083 57.18341 57.18317
49.0 0.02041 57.50845 57.50821
50.0 0.02000 57.83418 57.83397
50.0 0.02000 58.16068 58.16045
50.0 0.02000 58.48790 58.48766
51.0 0.01961 58.81582 58.81558
51.0 0.01961 59.14445 59.14421
52.0 0.01923 59.47377 59.47351
52.0 0.01923 59.80372 59.80348
52.0 0.01923 60.13438 60.13414
53.0 0.01887 60.46566 60.46543
53.0 0.01887 60.79761 60.79736
53.0 0.01887 61.13021 61.12996
53.0 0.01887 61.46339 61.46315
53.0 0.01887 61.79718 61.79692
54.0 0.01852 62.13159 62.13134
54.0 0.01852 62.46656 62.46631
55.0 0.01818 62.80214 62.80189
55.0 0.01818 63.13828 63.13803
56.0 0.01786 63.47495 63.47470
57.0 0.01754 63.81221 63.81194
57.0 0.01754 64.14998 64.14972
58.0 0.01724 64.48827 64.48800
59.0 0.01695 64.82708 64.82684
59.0 0.01695 65.16640 65.16614
59.0 0.01695 65.50617 65.50593
60.0 0.01667 65.84649 65.84623
61.0 0.01639 66.18724 66.18698
61.0 0.01639 66.52847 66.52821
61.0 0.01639 66.87016 66.86990
61.0 0.01639 67.21227 67.21201
61.0 0.01639 67.55482 67.55456
62.0 0.01613 67.89782 67.89756
63.0 0.01587 68.24119 68.24091
63.0 0.01587 68.58501 68.58475
64.0 0.01563 68.92920 68.92895
65.0 0.01538 69.27378 69.27351
65.0 0.01538 69.61874 69.61848
65.0 0.01538 69.96404 69.96377
66.0 0.01515 70.30968 70.30943
67.0 0.01493 70.65573 70.65546
67.0 0.01493 71.00208 71.00181
69.0 0.01449 71.34875 71.34848
69.0 0.01449 71.69579 71.69550
70.0 0.01429 72.04305 72.04279
71.0 0.01408 72.39067 72.39038
72.0 0.01389 72.73857 72.73830
73.0 0.01370 73.08672 75.49104
73.0 0.01370 73.43518 76.02297
74.0 0.01351 73.78393 76.57679
75.0 0.01333 74.13286 77.15588
76.0 0.01316 74.48207 77.76462
77.0 0.01299 74.83154 78.40809
78.0 0.01282 75.18118 79.09245
80.0 0.01250 75.53111 79.82571
83.0 0.01205 75.88121 80.61755
86.0 0.01163 76.23151 81.48059
88.0 0.01136 76.58199 82.43196
89.0 0.01124 76.93269 83.49657
91.0 0.01099 77.28353 84.71439
93.0 0.01075 77.63454 86.15668
95.0 0.01053 77.98573 87.97687
100.0 0.01000 78.33705 90.45105
106.0 0.00943 78.68852 94.15936
115.0 0.00870 79.04014 100.21777
128.0 0.00781 79.39185 110.67158
146.0 0.00685 79.74366 128.97878
170.0 0.00588 80.09563 160.33041
205.0 0.00488 80.44767 211.23579
253.0 0.00395 80.79980 287.66214
324.0 0.003086 81.15207 391.38281
441.0 0.002268 81.50436 515.47607
599.0 0.001669 81.85670 641.53741
750.0 0.001333 82.20913 741.93036
844.0 0.001185 82.56161 788.97595
854.0 0.001171 82.91412 768.48004
786.0 0.001272 83.26669 687.36798
653.0 0.001531 83.61930 569.11481
483.0 0.002070 83.97187 442.07150
305.0 0.003279 84.32450 328.82193
216.0 0.00463 84.67713 241.19862
159.0 0.00629 85.02972 180.84782
125.0 0.00800 85.38235 143.11258
109.0 0.00917 85.73496 121.29906
108.0 0.00926 86.08752 109.41676
110.0 0.00909 86.44003 103.24117
111.0 0.00901 86.79255 100.25092
110.0 0.00909 87.14499 99.12028
110.0 0.00909 87.49738 99.17978
110.0 0.00909 87.84971 100.00342
110.0 0.00909 88.20197 101.16541
111.0 0.00901 88.55415 102.18176
110.0 0.00909 88.90627 102.60889
111.0 0.00901 89.25827 102.20601
111.0 0.00901 89.61019 101.03358
111.0 0.00901 89.96201 99.40685
111.0 0.00901 90.31370 97.73355
110.0 0.00909 90.66528 96.33897
110.0 0.00909 91.01674 95.37504
110.0 0.00909 91.36810 94.83307
111.0 0.00901 91.71925 94.61512
111.0 0.00901 92.07030 92.18523
111.0 0.00901 92.42120 92.46198
112.0 0.00893 92.77190 92.78470
113.0 0.00885 93.12247 93.12592
114.0 0.00877 93.47289 93.47259
114.0 0.00877 93.82306 93.82276
114.0 0.00877 94.17310 94.17281
115.0 0.00870 94.52295 94.52267
117.0 0.00855 94.87257 94.87226
118.0 0.00847 95.22201 95.22170
119.0 0.00840 95.57125 95.57095
120.0 0.00833 95.92024 95.91994
119.0 0.00840 96.26900 96.26869
120.0 0.00833 96.61757 96.61727
119.0 0.00840 96.96587 96.96557
118.0 0.00847 97.31394 97.31364
117.0 0.00855 97.66177 97.66146
116.0 0.00862 98.00935 98.00904
116.0 0.00862 98.35663 98.35634
117.0 0.00855 98.70369 98.70339
118.0 0.00847 99.05045 99.05016
119.0 0.00840 99.39696 99.39664
119.0 0.00840 99.74316 99.74286
119.0 0.00840 100.08908 100.08878
120.0 0.00833 100.43467 100.43437
121.0 0.00826 100.78002 100.77972
122.0 0.00820 101.12505 101.12475
121.0 0.00826 101.46970 101.46943
121.0 0.00826 101.81410 101.81380
120.0 0.00833 102.15816 102.15787
120.0 0.00833 102.50185 102.50157
120.0 0.00833 102.84527 102.84496
121.0 0.00826 103.18833 103.18805
121.0 0.00826 103.53100 103.53070
122.0 0.00820 103.87334 103.87305
122.0 0.00820 104.21536 104.21506
124.0 0.00806 104.55695 104.55666
125.0 0.00800 104.89823 104.89793
126.0 0.00794 105.23914 105.23883
126.0 0.00794 105.57962 105.57934
126.0 0.00794 105.91973 105.91943
126.0 0.00794 106.25948 106.25919
127.0 0.00787 106.59882 106.59853
128.0 0.00781 106.93774 106.93746
128.0 0.00781 107.27629 107.27600
127.0 0.00787 107.61441 107.61411
127.0 0.00787 107.95211 107.95182
128.0 0.00781 108.28941 108.28911
128.0 0.00781 108.62627 108.62597
127.0 0.00787 108.96268 108.96240
127.0 0.00787 109.29870 109.29840
127.0 0.00787 109.63425 109.63396
128.0 0.00781 109.96935 109.96906
130.0 0.00769 110.30404 110.30376
131.0 0.00763 110.63826 110.63797
131.0 0.00763 110.97199 110.97169
130.0 0.00769 111.30527 111.30499
130.0 0.00769 111.63813 111.63849
129.0 0.00775 111.97043 111.97317
128.0 0.00781 112.30232 112.31441
128.0 0.00781 112.63372 112.67799
128.0 0.00781 112.96459 113.10578
130.0 0.00769 113.29501 113.69112
133.0 0.00752 113.62495 114.60487
134.0 0.00746 113.95434 116.09330
134.0 0.00746 114.28326 118.40514
133.0 0.00752 114.61167 121.62544
133.0 0.00752 114.93955 125.48063
132.0 0.00758 115.26691 129.26419
131.0 0.00763 115.59379 132.02127
130.0 0.00769 115.92008 132.96555
131.0 0.00763 116.24589 131.88885
131.0 0.00763 116.57114 129.27280
132.0 0.00758 116.89587 126.02450
132.0 0.00758 117.22004 123.02921
132.0 0.00758 117.54369 120.81802
132.0 0.00758 117.86675 119.50204
133.0 0.00752 118.18927 118.91305
134.0 0.00746 118.51126 118.79511
135.0 0.00741 118.83266 118.93125
136.0 0.00735 119.15347 119.18372
137.0 0.00730 119.47378 119.48185
137.0 0.00730 119.79349 119.79523
138.0 0.00725 120.11258 120.11230
136.0 0.00735 120.43111 120.43082
136.0 0.00735 120.74907 120.74879
135.0 0.00741 121.06640 121.06670
134.0 0.00746 121.38318 121.38350
134.0 0.00746 121.69936 121.69972
134.0 0.00746 122.01491 122.01529
134.0 0.00746 122.32987 122.33029
135.0 0.00741 122.64425 122.64470
136.0 0.00735 122.95797 122.95843
136.0 0.00735 123.27110 123.27161
137.0 0.00730 123.58363 123.58419
138.0 0.00725 123.89550 123.89610
137.0 0.00730 124.20676 124.20741
136.0 0.00735 124.51743 124.50394
137.0 0.00730 124.82742 124.81314
137.0 0.00730 125.13676 125.12170
136.0 0.00735 125.44552 125.42951
136.0 0.00735 125.75360 125.73662
136.0 0.00735 126.06103 126.04295
136.0 0.00735 126.36784 126.34856
137.0 0.00730 126.67395 126.65338
138.0 0.00725 126.97945 126.95741
137.0 0.00730 127.28427 127.26061
138.0 0.00725 127.58845 127.56297
138.0 0.00725 127.89194 127.86443
139.0 0.00719 128.19478 128.16501
140.0 0.00714 128.49692 128.46457
141.0 0.00709 128.79840 128.76318
142.0 0.00704 129.09921 129.06065
143.0 0.00699 129.39935 129.35699
145.0 0.00690 129.69879 129.65199
147.0 0.00680 129.99756 129.94571
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48.0 0.02083 41.58154 48.39133
48.0 0.02083 41.55206 48.40348
48.0 0.02083 41.52213 48.41516
47.0 0.02128 41.49179 48.42648
48.0 0.02083 41.46102 48.43678
49.0 0.02041 41.42982 48.44547
49.0 0.02041 41.39816 48.45301
49.0 0.02041 41.36605 48.45941
49.0 0.02041 41.33353 48.46455
49.0 0.02041 41.30053 48.46833
49.0 0.02041 41.26708 48.47084
49.0 0.02041 41.23318 48.47174
49.0 0.02041 41.19881 48.47513
48.0 0.02083 41.16398 48.47309
48.0 0.02083 41.12867 48.46941
49.0 0.02041 41.09287 48.46445
49.0 0.02041 41.05661 48.45749
49.0 0.02041 41.01987 48.44893
50.0 0.02000 40.98264 48.43894
50.0 0.02000 40.94489 48.42694
50.0 0.02000 40.90667 48.41328
50.0 0.02000 40.86796 48.39790
49.0 0.02041 40.82872 48.38068
49.0 0.02041 40.78899 48.36198
48.0 0.02083 40.74875 48.34150
49.0 0.02041 40.70797 48.31934
49.0 0.02041 40.66668 48.29549
48.0 0.02083 40.62488 48.26999
48.0 0.02083 40.58254 48.24280
48.0 0.02083 40.53966 48.21385
48.0 0.02083 40.49623 48.18320
48.0 0.02083 40.45228 48.15091
48.0 0.02083 40.40778 48.11676
48.0 0.02083 40.36274 48.08097
48.0 0.02083 40.31712 48.04335
48.0 0.02083 40.27094 48.00391
48.0 0.02083 40.22422 47.96257
48.0 0.02083 40.17689 47.91943
49.0 0.02041 40.12900 47.87428
49.0 0.02041 40.08053 47.82719
50.0 0.02000 40.03150 47.77819
49.0 0.02041 39.98186 47.72801
48.0 0.02083 39.93161 47.67490
48.0 0.02083 39.88080 47.61976
48.0 0.02083 39.82936 47.56248
47.0 0.02128 39.77733 47.50322
47.0 0.02128 39.72470 47.44190
48.0 0.02083 39.67143 47.37840
48.0 0.02083 39.61754 47.31286
49.0 0.02041 39.56301 47.24535
48.0 0.02083 39.50788 47.17584
48.0 0.02083 39.45209 47.10444
47.0 0.02128 39.39569 47.03125
47.0 0.02128 39.33862 46.95631
48.0 0.02083 39.28088 46.87960
48.0 0.02083 39.22250 46.80145
47.0 0.02128 39.16348 46.72182
48.0 0.02083 39.10378 46.64089
48.0 0.02083 39.04340 46.55884
47.0 0.02128 38.98238 46.47574
46.0 0.02174 38.92064 46.39164
46.0 0.02174 38.85819 46.30684
46.0 0.02174 38.79511 46.22136
46.0 0.02174 38.73130 46.12175
46.0 0.02174 38.66679 46.03537
47.0 0.02128 38.60159 45.94870
46.0 0.02174 38.53563 45.86168
47.0 0.02128 38.46899 45.77463
47.0 0.02128 38.40162 45.68742
47.0 0.02128 38.33354 45.60019
47.0 0.02128 38.26471 45.51294
46.0 0.02174 38.19516 45.42567
45.0 0.02222 38.12485 45.33839
45.0 0.02222 38.05375 45.25111
46.0 0.02174 37.98192 45.16374
47.0 0.02128 37.90937 45.07641
47.0 0.02128 37.83602 44.98883
48.0 0.02083 37.76187 44.90108
49.0 . . .
