#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:58:31 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1160 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000027
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
 Dilithium (citrate) crystals and their relatives
;
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              1160
_journal_page_last               1170
_journal_paper_doi               10.1107/S2053229618012597
_journal_volume                  74
_journal_year                    2018
_chemical_formula_analytical     'C6 H8 Li Rb O8'
_chemical_formula_moiety         'Li Rb H C6 H5 O7 (H2 O)'
_chemical_formula_structural     'Li Rb H C6 H5 O7 (H2 O)'
_chemical_formula_sum            'C6 H8 Li O8 Rb'
_chemical_formula_weight         300.53
_chemical_name_common            'lithium rubidium hydrogen citrate hydrate'
_chemical_name_systematic        'lithium rubidium hydrogen citrate hydrate'
_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_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2017-04-21T14:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-04-21T14:51  Initial CIF as created by GSAS2CIF

2017-05-16 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 99.6112(29)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.1577(11)
_cell_length_b                   6.49992(21)
_cell_length_c                   6.49067(21)
_cell_measurement_temperature    300
_cell_volume                     963.28(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_detector_type            Xcelerator
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PANalytical Empyrean'
_exptl_absorpt_coefficient_mu    2.87
_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.
;
_exptl_crystal_density_diffrn    2.072
_pd_block_id                     2017-04-21T14:51|ACIG040|James_A._Kaduk|nccpan
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01671
_pd_meas_2theta_range_max        49.98834
_pd_meas_2theta_range_min        1.0084
_pd_meas_number_of_points        2932
_pd_meas_scan_method             step
_pd_phase_name                   'from C:/zjak01/citrate/LIACIT.cif'
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.01671
_pd_proc_2theta_range_max        49.98834
_pd_proc_2theta_range_min        1.0084
_pd_proc_info_datetime           2017-04-21T14:51:58
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    2703.93     2:   -404.277     3:    46.6453    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =   53.860 #2(GV)   =    0.000 #3(GW)   =    0.786
 #4(GP)   =    0.000 #5(LX)   =    1.334 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0850 #9(sfec) =     0.00
 #10(S/L) =   0.0158 #11(H/L) =   0.0158 #12(eta) =   1.0000
 #13(S400 ) =  4.8E-04 #14(S040 ) =  1.1E-01 #15(S004 ) =  1.0E-01
 #16(S220 ) =  7.2E-03 #17(S202 ) =  1.8E-02 #18(S022 ) =  2.4E-02
 #19(S301 ) =  1.6E-03 #20(S103 ) =  4.8E-02 #21(S121 ) = -2.1E-02
 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        0.0251
_pd_proc_ls_prof_wR_expected     0.0170
_pd_proc_ls_prof_wR_factor       0.0372
_pd_proc_number_of_points        2932
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   2.22
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_restraints     29
_refine_ls_R_Fsqd_factor         0.06191
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        0.839
_reflns_d_resolution_low         11.416
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             3379
_publcif_datablock.id            {c9dca2e3-ceca-4a0e-81d1-50515ff0de47}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ov3116sup10.cif
_cod_data_source_block           ACIG040_publ
_cod_original_cell_volume        963.28(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2000027
_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 C1 0.3635(6) 0.008(4) -0.5242(29) 1.0 Uiso 0.0200(21) 4
C C2 0.3413(10) -0.0951(29) -0.7306(30) 1.0 Uiso 0.010(6) 4
C C3 0.3789(7) -0.2657(29) -0.8065(28) 1.0 Uiso 0.010(6) 4
C C4 0.3384(8) -0.3492(30) -1.0010(32) 1.0 Uiso 0.010(6) 4
C C5 0.3579(7) -0.5480(28) -1.088(4) 1.0 Uiso 0.0200(21) 4
C C6 0.4346(7) -0.1669(33) -0.867(4) 1.0 Uiso 0.0200(21) 4
H H1 0.29383 -0.14202 -0.72865 1.0 Uiso 0.013(7) 4
H H3 0.2903 0.27916 0.45888 1.0 Uiso 0.099(11) 4
H H4 0.24458 0.45851 0.40497 1.0 Uiso 0.099(11) 4
H H5 0.33317 0.04144 -0.84614 1.0 Uiso 0.013(7) 4
H H6 0.29159 -0.37074 -0.97906 1.0 Uiso 0.013(7) 4
H H7 0.33324 -0.23187 -1.13515 1.0 Uiso 0.013(7) 4
H H8 0.34952 -0.47352 -0.6297 1.0 Uiso 0.0260(27) 4
H H9 0.32909 -0.8035 -1.21278 1.0 Uiso 0.0260(27) 4
Li Li1 0.4419(24) 0.170(9) -0.182(7) 1.0 Uiso 0.04 4
Rb Rb20 0.50043(15) -0.2974(4) -0.3007(4) 1.0 Uiso 0.0263(12) 4
O O1 0.3272(7) 0.0406(25) -0.4015(27) 1.0 Uiso 0.0200(21) 4
O O2 0.4182(6) 0.0346(24) -0.4731(24) 1.0 Uiso 0.0200(21) 4
O O3 0.3188(6) -0.6864(21) -1.1098(22) 1.0 Uiso 0.0200(21) 4
O O4 0.4090(7) -0.5641(24) -1.1277(26) 1.0 Uiso 0.0200(21) 4
O O5 0.4298(8) -0.0212(29) -0.9996(25) 1.0 Uiso 0.0200(21) 4
O O6 0.4827(7) -0.2462(26) -0.7818(22) 1.0 Uiso 0.0200(21) 4
O O7 0.3909(6) -0.4281(25) -0.6574(25) 1.0 Uiso 0.0200(21) 4
O O8 0.2824(8) 0.4172(23) 0.3936(26) 1.0 Uiso 0.076(8) 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 24.0 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
H 32.0 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
Li 4.0 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530
168.261 0.03770 International_Tables_Vol_C
Rb 4.0 0.000 0.000 17.1784 1.78880 9.64350 17.3151 5.13990 0.27480 1.52920
164.934 3.48730 International_Tables_Vol_C
O 32.0 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
Si 0.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
0.709319 1.000 K\a~1~ 1
0.713609 0.000 K\a~2~ 2
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
C2 C1 O1 117.8(17) 1_555 . 1_555 n
C2 C1 O2 118.1(16) 1_555 . 1_555 n
O1 C1 O2 123.5(19) 1_555 . 1_555 n
C1 C2 C3 118.5(17) 1_555 . 1_555 n
C1 C2 H1 107.2(17) 1_555 . 1_555 n
C1 C2 H5 103.2(17) 1_555 . 1_555 n
C3 C2 H1 114.0(15) 1_555 . 1_555 n
C3 C2 H5 112.6(16) 1_555 . 1_555 n
H1 C2 H5 99.2(15) 1_555 . 1_555 n
C2 C3 C4 102.6(12) 1_555 . 1_555 n
C2 C3 C6 108.8(18) 1_555 . 1_555 n
C2 C3 O7 111.8(15) 1_555 . 1_555 n
C4 C3 C6 110.9(16) 1_555 . 1_555 n
C4 C3 O7 108.6(15) 1_555 . 1_555 n
C6 C3 O7 113.7(14) 1_555 . 1_555 n
C3 C4 C5 115.5(17) 1_555 . 1_555 n
C3 C4 H6 114.0(17) 1_555 . 1_555 n
C3 C4 H7 111.1(16) 1_555 . 1_555 n
C5 C4 H6 107.1(16) 1_555 . 1_555 n
C5 C4 H7 106.6(19) 1_555 . 1_555 n
H6 C4 H7 101.4(13) 1_555 . 1_555 n
C4 C5 O3 113.5(16) 1_555 . 1_555 n
C4 C5 O4 119.9(15) 1_555 . 1_555 n
O3 C5 O4 126.7(18) 1_555 . 1_555 n
C3 C6 Rb20 128.1(16) 1_555 . -1_654 n
C3 C6 O5 119.9(15) 1_555 . 1_555 n
C3 C6 O6 115.4(15) 1_555 . 1_555 n
Rb20 C6 O5 63.1(15) -1_654 . 1_555 n
Rb20 C6 O6 85.0(15) -1_654 . 1_555 n
O5 C6 O6 124.7(17) 1_555 . 1_555 n
O1 H9 O3 164.0(9) 1_544 . 1_555 n
O2 Li1 O4 119.4(25) 1_555 . 1_566 n
O2 Li1 O5 105.3(29) 1_555 . 1_556 n
O2 Li1 O6 96.2(24) 1_555 . -1_654 n
O4 Li1 O5 113.1(30) 1_566 . 1_556 n
O4 Li1 O6 101.0(27) 1_566 . -1_654 n
O5 Li1 O6 121.6(31) 1_556 . -1_654 n
O2 Rb20 O2 79.8(4) 1_555 . -1_654 n
O2 Rb20 O4 96.3(4) 1_555 . 1_556 n
O2 Rb20 O4 142.10(35) 1_555 . -1_644 n
O2 Rb20 O5 58.4(4) 1_555 . 1_556 n
O2 Rb20 O5 89.2(4) 1_555 . -1_654 n
O2 Rb20 O6 64.7(4) 1_555 . 1_555 n
O2 Rb20 O6 146.5(4) 1_555 . -1_644 n
O2 Rb20 O7 63.0(4) 1_555 . 1_555 n
O2 Rb20 O7 148.7(4) 1_555 . -1_644 n
O2 Rb20 O4 172.9(5) -1_654 . 1_556 n
O2 Rb20 O4 101.4(4) -1_654 . -1_644 n
O2 Rb20 O5 112.6(4) -1_654 . 1_556 n
O2 Rb20 O5 68.6(4) -1_654 . -1_654 n
O2 Rb20 O6 56.7(4) -1_654 . 1_555 n
O2 Rb20 O6 123.7(4) -1_654 . -1_644 n
O2 Rb20 O7 105.7(4) -1_654 . 1_555 n
O2 Rb20 O7 73.2(4) -1_654 . -1_644 n
O4 Rb20 O4 85.4(4) 1_556 . -1_644 n
O4 Rb20 O5 69.6(4) 1_556 . 1_556 n
O4 Rb20 O5 117.5(4) 1_556 . -1_654 n
O4 Rb20 O6 116.3(5) 1_556 . 1_555 n
O4 Rb20 O6 57.5(4) 1_556 . -1_644 n
O4 Rb20 O7 67.1(4) 1_556 . 1_555 n
O4 Rb20 O7 108.7(4) 1_556 . -1_644 n
O4 Rb20 O5 87.6(4) -1_644 . 1_556 n
O4 Rb20 O5 57.6(4) -1_644 . -1_654 n
O4 Rb20 O6 146.4(4) -1_644 . 1_555 n
O4 Rb20 O6 62.7(4) -1_644 . -1_644 n
O4 Rb20 O7 146.72(31) -1_644 . 1_555 n
O4 Rb20 O7 60.9(4) -1_644 . -1_644 n
O5 Rb20 O5 61.3(5) 1_556 . -1_654 n
O5 Rb20 O6 123.1(5) 1_556 . 1_555 n
O5 Rb20 O6 119.5(5) 1_556 . -1_644 n
O5 Rb20 O7 99.2(5) 1_556 . 1_555 n
O5 Rb20 O7 148.2(5) 1_556 . -1_644 n
O5 Rb20 O6 121.9(4) -1_654 . 1_555 n
O5 Rb20 O6 120.3(5) -1_654 . -1_644 n
O5 Rb20 O7 152.1(4) -1_654 . 1_555 n
O5 Rb20 O7 95.3(5) -1_654 . -1_644 n
O6 Rb20 O6 105.97(30) 1_555 . -1_644 n
O6 Rb20 O7 49.7(4) 1_555 . 1_555 n
O6 Rb20 O7 87.0(4) 1_555 . -1_644 n
O6 Rb20 O7 86.1(4) -1_644 . 1_555 n
O6 Rb20 O7 51.4(4) -1_644 . -1_644 n
O7 Rb20 O7 109.40(33) 1_555 . -1_644 n
C1 O1 H9 130.9(18) 1_555 . 1_566 n
C1 O2 Li1 113.4(20) 1_555 . 1_555 n
C1 O2 Rb20 123.4(17) 1_555 . 1_555 n
C1 O2 Rb20 127.8(16) 1_555 . -1_654 n
Li1 O2 Rb20 84.9(17) 1_555 . 1_555 n
Li1 O2 Rb20 96.2(15) 1_555 . -1_654 n
Rb20 O2 Rb20 100.2(4) 1_555 . -1_654 n
C5 O3 H9 110.3(16) 1_555 . 1_555 n
C5 O4 Li1 121.5(22) 1_555 . 1_544 n
C5 O4 Rb20 138.9(15) 1_555 . 1_554 n
C5 O4 Rb20 109.6(18) 1_555 . -1_644 n
Li1 O4 Rb20 96.8(16) 1_544 . 1_554 n
Li1 O4 Rb20 72.5(15) 1_544 . -1_644 n
Rb20 O4 Rb20 94.6(4) 1_554 . -1_644 n
C6 O5 Li1 165.8(25) 1_555 . 1_554 n
C6 O5 Rb20 90.0(18) 1_555 . 1_554 n
C6 O5 Rb20 95.5(17) 1_555 . -1_654 n
Li1 O5 Rb20 80.6(21) 1_554 . 1_554 n
Li1 O5 Rb20 80.1(20) 1_554 . -1_654 n
Rb20 O5 Rb20 118.7(5) 1_554 . -1_654 n
C6 O6 Li1 127.6(19) 1_555 . -1_654 n
C6 O6 Rb20 116.3(16) 1_555 . 1_555 n
C6 O6 Rb20 123.6(15) 1_555 . -1_644 n
Li1 O6 Rb20 100.7(15) -1_654 . 1_555 n
Li1 O6 Rb20 100.7(19) -1_654 . -1_644 n
Rb20 O6 Rb20 74.03(30) 1_555 . -1_644 n
C3 O7 H8 104.1(14) 1_555 . 1_555 n
C3 O7 Rb20 109.3(11) 1_555 . 1_555 n
C3 O7 Rb20 115.5(11) 1_555 . -1_644 n
H8 O7 Rb20 125.4(10) 1_555 . 1_555 n
H8 O7 Rb20 128.8(11) 1_555 . -1_644 n
Rb20 O7 Rb20 70.60(33) 1_555 . -1_644 n
H3 O8 H4 109.5(16) 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
C1 C2 1.5100(22) . 1_555 n
C1 O1 1.269(6) . 1_555 n
C1 O2 1.266(6) . 1_555 n
C2 C1 1.5100(22) . 1_555 n
C2 C3 1.5406(22) . 1_555 n
C2 H1 1.143(23) . 1_555 n
C2 H5 1.157(20) . 1_555 n
C3 C2 1.5406(22) . 1_555 n
C3 C4 1.5397(22) . 1_555 n
C3 C6 1.5503(22) . 1_555 n
C3 O7 1.428(6) . 1_555 n
C4 C3 1.5397(22) . 1_555 n
C4 C5 1.5086(22) . 1_555 n
C4 H6 1.126(19) . 1_555 n
C4 H7 1.148(21) . 1_555 n
C5 C4 1.5086(22) . 1_555 n
C5 O3 1.266(6) . 1_555 n
C5 O4 1.257(6) . 1_555 n
C6 C3 1.5503(22) . 1_555 n
C6 Li1 2.83(5) . -1_654 n
C6 O5 1.271(6) . 1_555 n
C6 O6 1.268(6) . 1_555 n
H1 C2 1.143(23) . 1_555 n
H3 O8 0.996(14) . 1_555 n
H4 O8 0.932(18) . 1_555 n
H5 C2 1.157(20) . 1_555 n
H6 C4 1.126(19) . 1_555 n
H7 C4 1.148(21) . 1_555 n
H8 O7 1.047(14) . 1_555 n
H9 O3 1.066(14) . 1_555 n
Li1 O2 2.07(5) . 1_555 n
Li1 O4 1.94(5) . 1_566 n
Li1 O5 1.77(4) . 1_556 n
Li1 O6 1.87(5) . -1_654 n
Rb20 O2 2.970(16) . 1_555 n
Rb20 O2 3.089(13) . -1_654 n
Rb20 O4 3.090(14) . 1_556 n
Rb20 O4 3.316(17) . -1_644 n
Rb20 O5 3.284(18) . 1_556 n
Rb20 O5 3.106(19) . -1_654 n
Rb20 O6 3.099(14) . 1_555 n
Rb20 O6 3.477(15) . 1_556 n
Rb20 O6 3.028(17) . -1_644 n
Rb20 O6 3.585(18) . -1_654 n
Rb20 O7 3.248(16) . 1_555 n
Rb20 O7 3.133(14) . -1_644 n
O1 C1 1.269(6) . 1_555 n
O2 C1 1.266(6) . 1_555 n
O2 Li1 2.07(5) . 1_555 n
O2 Rb20 2.970(16) . 1_555 n
O2 Rb20 3.089(13) . -1_654 n
O3 C5 1.266(6) . 1_555 n
O3 H9 1.066(14) . 1_555 n
O4 C5 1.257(6) . 1_555 n
O4 Li1 1.94(5) . 1_544 n
O4 Rb20 3.090(14) . 1_554 n
O4 Rb20 3.316(17) . -1_644 n
O5 C6 1.271(6) . 1_555 n
O5 Li1 1.77(4) . 1_554 n
O5 Rb20 3.284(18) . 1_554 n
O5 Rb20 3.106(19) . -1_654 n
O6 C6 1.268(6) . 1_555 n
O6 Li1 1.87(5) . -1_654 n
O6 Rb20 3.477(15) . 1_554 n
O6 Rb20 3.099(14) . 1_555 n
O6 Rb20 3.028(17) . -1_644 n
O6 Rb20 3.585(18) . -1_654 n
O7 C3 1.428(6) . 1_555 n
O7 H8 1.047(14) . 1_555 n
O7 Rb20 3.248(16) . 1_555 n
O7 Rb20 3.133(14) . -1_644 n
O8 H3 0.996(14) . 1_555 n
O8 H4 0.932(18) . 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
2178.0 . . .
2199.0 . . .
2287.0 . . .
2293.0 . . .
2277.0 . . .
2437.0 . . .
2592.0 . . .
2504.0 . . .
2591.0 . . .
2687.0 . . .
2772.0 . . .
2810.0 . . .
2930.0 . . .
2815.0 . . .
2848.0 . . .
2814.0 . . .
2948.0 . . .
3000.0 . . .
2941.0 . . .
2907.0 . . .
2988.0 . . .
2929.0 . . .
2864.0 . . .
2956.0 . . .
2995.0 . . .
2828.0 . . .
2889.0 . . .
2801.0 . . .
2955.0 . . .
2825.0 . . .
2817.0 . . .
2922.0 . . .
2836.0 . . .
2748.0 . . .
2807.0 . . .
2846.0 . . .
2807.0 . . .
2891.0 . . .
2913.0 . . .
2805.0 . . .
2820.0 . . .
2883.0 . . .
2747.0 . . .
2791.0 . . .
2781.0 . . .
2775.0 . . .
2753.0 . . .
2735.0 . . .
2762.0 . . .
2681.0 . . .
2731.0 . . .
2821.0 . . .
2804.0 . . .
2770.0 . . .
2755.0 . . .
2762.0 . . .
2844.0 . . .
2731.0 . . .
2669.0 . . .
2839.0 . . .
2772.0 0.000361 3154.85229 3007.72485
2836.0 0.000353 3154.44043 3005.07373
2794.0 0.000358 3154.02881 3002.42041
2860.0 0.0003497 3153.61743 2999.76270
2741.0 0.000365 3153.20605 2997.10303
2865.0 0.0003490 3152.79468 2994.43970
2673.0 0.000374 3152.38330 2991.77197
2767.0 0.000361 3151.97217 2989.10229
2725.0 0.000367 3151.56128 2986.43164
2761.0 0.000362 3151.15015 2983.75610
2736.0 0.000365 3150.73926 2981.08057
2806.0 0.000356 3150.32861 2978.40308
2787.0 0.000359 3149.91772 2975.72437
2770.0 0.000361 3149.50708 2973.04517
2815.0 0.000355 3149.09668 2970.36670
2784.0 0.000359 3148.68628 2967.68628
2692.0 0.000371 3148.27588 2965.00659
2774.0 0.000360 3147.86572 2962.32813
2758.0 0.000363 3147.45557 2959.64893
2813.0 0.000355 3147.04541 2956.97192
2771.0 0.000361 3146.63550 2954.29565
2705.0 0.000370 3146.22559 2951.61914
2783.0 0.000359 3145.81567 2948.94678
2721.0 0.000368 3145.40601 2946.27490
2801.0 0.000357 3144.99634 2943.60645
2771.0 0.000361 3144.58691 2940.94019
2771.0 0.000361 3144.17749 2938.27856
2741.0 0.000365 3143.76807 2935.61865
2737.0 0.000365 3143.35889 2932.96240
2759.0 0.000362 3142.94971 2930.31177
2770.0 0.000361 3142.54053 2927.66357
2794.0 0.000358 3142.13159 2925.02148
2720.0 0.000368 3141.72266 2922.38208
2846.0 0.000351 3141.31396 2919.74829
2790.0 0.000358 3140.90527 2917.12231
2720.0 0.000368 3140.49658 2914.49927
2726.0 0.000367 3140.08813 2911.88354
2877.0 0.0003476 3139.67969 2909.27393
2902.0 0.0003446 3139.27124 2906.67163
2786.0 0.000359 3138.86304 2904.07544
2891.0 0.0003459 3138.45483 2901.48535
2759.0 0.000362 3138.04663 2898.90430
2852.0 0.0003506 3137.63867 2896.33008
2906.0 0.0003441 3137.23096 2893.76392
2741.0 0.000365 3136.82300 2891.20532
2847.0 0.000351 3136.41528 2888.65698
2921.0 0.0003423 3136.00781 2886.11621
2890.0 0.0003460 3135.60010 2883.58691
3015.0 0.0003317 3135.19263 2881.06519
3050.0 0.0003279 3134.78540 2878.55273
2904.0 0.0003444 3134.37817 2876.04956
3061.0 0.0003267 3133.97095 2873.55811
3064.0 0.0003264 3133.56396 2871.07666
3058.0 0.0003270 3133.15698 2868.60620
3102.0 0.0003224 3132.75000 2866.14648
3096.0 0.0003230 3132.34326 2863.69971
3167.0 0.0003158 3131.93652 2861.26001
3332.0 0.0003001 3131.52979 2858.83521
3317.0 0.0003015 3131.12329 2856.42310
3279.0 0.0003050 3130.71680 2854.02197
3457.0 0.0002893 3130.31055 2931.36206
3485.0 0.0002869 3129.90430 2978.03857
3439.0 0.0002908 3129.49805 2998.43921
3645.0 0.0002743 3129.09204 3042.66846
3769.0 0.0002653 3128.68604 3138.95532
3825.0 0.0002614 3128.28003 3296.57275
3982.0 0.0002511 3127.87427 3499.50244
4164.0 0.0002402 3127.46851 3730.90088
4134.0 0.0002419 3127.06299 3982.04199
4384.0 0.0002281 3126.65723 4251.84814
4606.0 0.0002171 3126.25195 4541.24707
4741.0 0.0002109 3125.84644 4851.85400
5116.0 0.0001955 3125.44116 5185.77100
5327.0 0.0001877 3125.03613 5545.58008
5625.0 0.0001778 3124.63086 5934.45752
5967.0 0.0001676 3124.22607 6356.35986
6279.0 0.0001593 3123.82104 6816.29297
6640.0 0.0001506 3123.41626 7320.76514
7169.0 0.0001395 3123.01147 7877.82764
7812.0 0.0001280 3122.60693 8496.40430
8585.0 0.0001165 3122.20239 9185.34277
9323.0 0.0001073 3121.79785 9955.72266
10104.0 0.0000990 3121.39355 10829.34961
11368.0 0.0000880 3120.98926 11840.12305
12593.0 0.0000794 3120.58496 13015.42773
13976.0 0.0000716 3120.18091 14398.49414
15572.0 0.0000642 3119.77710 16080.25195
17955.0 0.0000557 3119.37305 18160.20508
20738.0 0.0000482 3118.96924 20843.44336
24969.0 0.0000400 3118.56543 24482.94141
30994.0 0.0000323 3118.16187 29891.23047
42392.0 0.0000236 3117.75830 39157.08594
52523.0 0.0000190 3117.35498 51240.76953
43221.0 0.0000231 3116.95142 44873.66016
27181.0 0.0000368 3116.54834 25902.28320
13237.0 0.0000755 3116.14502 11092.40527
6006.0 0.0001665 3115.74194 6099.13281
4358.0 0.0002295 3115.33887 4734.22510
3822.0 0.0002616 3114.93604 4117.20459
3660.0 0.0002732 3114.53320 3759.12866
3488.0 0.0002867 3114.13037 3530.06836
3415.0 0.0002928 3113.72778 3373.55005
3496.0 0.0002860 3113.32520 2958.34766
3340.0 0.0002994 3112.92285 2764.20264
3471.0 0.0002881 3112.52051 2762.59351
3559.0 0.0002810 3112.11816 2761.00537
3813.0 0.0002623 3111.71606 2759.43994
3901.0 0.0002563 3111.31396 2757.89575
4187.0 0.0002388 3110.91187 2756.37646
4483.0 0.0002231 3110.51001 2754.87769
4225.0 0.0002367 3110.10815 2753.40161
3797.0 0.0002634 3109.70630 2751.94849
3365.0 0.0002972 3109.30469 2750.51880
2957.0 0.0003382 3108.90332 2749.11206
2928.0 0.0003415 3108.50171 2747.72852
2755.0 0.000363 3108.10034 2746.36719
2781.0 0.000360 3107.69897 2745.03149
2798.0 0.000357 3107.29785 2743.71753
2754.0 0.000363 3106.89673 2742.42969
2784.0 0.000359 3106.49585 2741.16235
2797.0 0.000358 3106.09497 2739.92163
2663.0 0.000376 3105.69409 2738.70337
2763.0 0.000362 3105.29321 2737.51025
2696.0 0.000371 3104.89258 2736.34082
2717.0 0.000368 3104.49219 2735.19507
2767.0 0.000361 3104.09155 2734.07520
2813.0 0.000355 3103.69116 2732.97803
2742.0 0.000365 3103.29102 2731.90723
2803.0 0.000357 3102.89087 2730.86011
2828.0 0.000354 3102.49072 2729.83838
2741.0 0.000365 3102.09058 2728.84082
2833.0 0.000353 3101.69067 2727.86792
2732.0 0.000366 3101.29077 2726.92090
2802.0 0.000357 3100.89111 2725.99902
2705.0 0.000370 3100.49146 2725.10059
2791.0 0.000358 3100.09180 2724.22876
2635.0 0.000380 3099.69238 2723.38232
2681.0 0.000373 3099.29321 2722.56128
2841.0 0.000352 3098.89380 2721.76587
2624.0 0.000381 3098.49463 2720.99365
2744.0 0.000364 3098.09546 2720.24902
2758.0 0.000363 3097.69653 2719.52930
2702.0 0.000370 3097.29761 2718.83447
2701.0 0.000370 3096.89868 2718.16748
2761.0 0.000362 3096.50000 2717.52441
2615.0 0.000382 3096.10132 2716.90747
2742.0 0.000365 3095.70264 2716.31567
2750.0 0.000364 3095.30420 2715.74927
2777.0 0.000360 3094.90601 2715.20898
2705.0 0.000370 3094.50757 2714.69458
2787.0 0.000359 3094.10938 2714.20581
2731.0 0.000366 3093.71118 2713.74365
2740.0 0.000365 3093.31323 2713.30664
2656.0 0.000377 3092.91528 2712.89551
2782.0 0.000359 3092.51758 2712.51074
2621.0 0.000382 3092.11963 2712.15039
2642.0 0.000379 3091.72217 2711.81738
2718.0 0.000368 3091.32446 2711.51074
2703.0 0.000370 3090.92700 2711.22900
2746.0 0.000364 3090.52954 2710.97266
2715.0 0.000368 3090.13232 2710.74219
2715.0 0.000368 3089.73511 2710.53857
2707.0 0.000369 3089.33813 2710.35962
2775.0 0.000360 3088.94092 2710.20679
2746.0 0.000364 3088.54419 2710.08008
2719.0 0.000368 3088.14722 2709.97876
2668.0 0.000375 3087.75049 2709.90332
2777.0 0.000360 3087.35376 2709.85303
2695.0 0.000371 3086.95728 2709.82813
2770.0 0.000361 3086.56079 2709.83008
2812.0 0.000356 3086.16431 2709.85645
2772.0 0.000361 3085.76807 2709.90869
2758.0 0.000363 3085.37183 2709.98730
2757.0 0.000363 3084.97583 2710.09033
2742.0 0.000365 3084.57959 2710.21948
2738.0 0.000365 3084.18384 2710.37402
2724.0 0.000367 3083.78784 2710.55176
2673.0 0.000374 3083.39209 2710.75708
2735.0 0.000366 3082.99658 2710.98560
2737.0 0.000365 3082.60083 2711.24023
2730.0 0.000366 3082.20557 2711.52002
2726.0 0.000367 3081.81006 2711.82446
2769.0 0.000361 3081.41479 2712.15356
2777.0 0.000360 3081.01953 2712.50781
2696.0 0.000371 3080.62451 2712.88696
2755.0 0.000363 3080.22949 2713.29077
2714.0 0.000368 3079.83447 2713.71826
2688.0 0.000372 3079.43970 2714.17139
2803.0 0.000357 3079.04492 2714.64868
2675.0 0.000374 3078.65015 2715.14941
2745.0 0.000364 3078.25562 2715.67529
2718.0 0.000368 3077.86108 2716.22461
2681.0 0.000373 3077.46680 2716.79810
2728.0 0.000367 3077.07251 2717.39551
2779.0 0.000360 3076.67822 2718.01660
2643.0 0.000378 3076.28418 2718.66187
2684.0 0.000373 3075.89014 2719.33105
2735.0 0.000366 3075.49609 2720.02246
2701.0 0.000370 3075.10229 2720.73804
2738.0 0.000365 3074.70850 2721.47632
2719.0 0.000368 3074.31470 2722.23730
2557.0 0.000391 3073.92114 2723.02271
2744.0 0.000364 3073.52783 2723.82983
2699.0 0.000371 3073.13428 2724.66089
2682.0 0.000373 3072.74097 2725.51392
2751.0 0.000364 3072.34790 2726.38965
2733.0 0.000366 3071.95459 2727.28735
2684.0 0.000373 3071.56177 2728.20801
2719.0 0.000368 3071.16870 2729.15039
2671.0 0.000374 3070.77588 2730.11426
2744.0 0.000364 3070.38306 2731.10083
2674.0 0.000374 3069.99048 2732.10815
2657.0 0.000376 3069.59790 2733.13745
2738.0 0.000365 3069.20532 2734.18872
2752.0 0.000363 3068.81299 2735.26074
2704.0 0.000370 3068.42065 2736.35303
2718.0 0.000368 3068.02832 2737.46729
2681.0 0.000373 3067.63623 2738.60278
2653.0 0.000377 3067.24414 2739.75854
2726.0 0.000367 3066.85229 2740.93481
2712.0 0.000369 3066.46045 2742.13159
2714.0 0.000368 3066.06860 2743.34741
2569.0 0.000389 3065.67700 2744.58496
2726.0 0.000367 3065.28540 2745.84131
2778.0 0.000360 3064.89380 2747.11694
2671.0 0.000374 3064.50244 2748.41333
2695.0 0.000371 3064.11108 2749.72876
2767.0 0.000361 3063.71997 2751.06274
2671.0 0.000374 3063.32886 2752.41602
2656.0 0.000377 3062.93774 2753.78857
2751.0 0.000364 3062.54688 2755.17896
2784.0 0.000359 3062.15601 2756.58936
2714.0 0.000368 3061.76514 2758.01660
2829.0 0.000353 3061.37451 2759.46167
2696.0 0.000371 3060.98389 2760.92578
2619.0 0.000382 3060.59326 2762.40747
2729.0 0.000366 3060.20288 2764.45703
2730.0 0.000366 3059.81274 2766.03857
2752.0 0.000363 3059.42236 2767.64917
2695.0 0.000371 3059.03223 2769.58765
2768.0 0.000361 3058.64233 2771.31152
2770.0 0.000361 3058.25220 2773.09521
2765.0 0.000362 3057.86255 2774.96753
2706.0 0.000370 3057.47266 2777.01025
2782.0 0.000359 3057.08301 2779.49146
2753.0 0.000363 3056.69336 2783.25854
2651.0 0.000377 3056.30396 2787.42578
2715.0 0.000368 3055.91455 2792.37134
2807.0 0.000356 3055.52515 2798.35010
2728.0 0.000367 3055.13599 2804.84106
2719.0 0.000368 3054.74683 2812.18140
2688.0 0.000372 3054.35767 2820.53564
2772.0 0.000361 3053.96875 2830.15747
2800.0 0.000357 3053.57983 2841.55713
2810.0 0.000356 3053.19116 2855.65601
2745.0 0.000364 3052.80249 2873.55859
2769.0 0.000361 3052.41382 2896.95459
2838.0 0.000352 3052.02539 2929.62305
2889.0 0.0003461 3051.63696 2979.62939
3085.0 0.0003241 3051.24854 3040.39600
2956.0 0.0003383 3050.86035 3033.69043
2903.0 0.0003445 3050.47217 2979.45947
2905.0 0.0003442 3050.08423 2956.46265
2876.0 0.0003477 3049.69604 2916.39258
2808.0 0.000356 3049.30835 2903.36523
2849.0 0.000351 3048.92041 2914.84302
2845.0 0.000351 3048.53271 2939.82324
3001.0 0.0003332 3048.14526 2981.95142
3046.0 0.0003283 3047.75781 3034.59302
2961.0 0.0003377 3047.37036 3026.64941
2889.0 0.0003461 3046.98291 2977.59766
2989.0 0.0003346 3046.59570 2959.82056
2992.0 0.0003342 3046.20850 2927.65503
2816.0 0.000355 3045.82153 2918.28857
2909.0 0.0003438 3045.43457 2931.84326
2926.0 0.0003418 3045.04761 2954.09180
2888.0 0.0003463 3044.66089 2983.51196
2893.0 0.0003457 3044.27417 3019.64087
2989.0 0.0003346 3043.88745 3065.64063
3091.0 0.0003235 3043.50098 3125.54883
3175.0 0.0003150 3043.11475 3208.38379
3179.0 0.0003146 3042.72827 3335.79858
3659.0 0.0002733 3042.34204 3530.27734
3524.0 0.0002838 3041.95605 3634.44214
3302.0 0.0003028 3041.56982 3411.76758
3246.0 0.0003081 3041.18384 3274.60278
3042.0 0.0003287 3040.79810 3139.02612
2922.0 0.0003422 3040.41211 2977.48950
2784.0 0.000359 3040.02661 2915.12695
2852.0 0.0003506 3039.64087 2898.42651
2763.0 0.000362 3039.25537 2892.52905
2803.0 0.000357 3038.86987 2889.87109
2848.0 0.000351 3038.48462 2889.98413
2888.0 0.0003463 3038.09937 2891.63770
2835.0 0.000353 3037.71436 2894.85132
2806.0 0.000356 3037.32910 2899.58374
2747.0 0.000364 3036.94409 2906.46997
2831.0 0.000353 3036.55933 2916.95483
2855.0 0.0003503 3036.17456 2928.72900
2890.0 0.0003460 3035.78979 2948.63818
2885.0 0.0003466 3035.40527 2973.32202
2828.0 0.000354 3035.02075 3001.67822
2921.0 0.0003423 3034.63623 3038.83740
3048.0 0.0003281 3034.25195 3086.31812
3042.0 0.0003287 3033.86768 3148.73584
3194.0 0.0003131 3033.48364 3227.10376
3251.0 0.0003076 3033.09937 3282.34155
3227.0 0.0003099 3032.71533 3321.66748
3439.0 0.0002908 3032.33154 3425.47998
3733.0 0.0002679 3031.94775 3577.59448
3666.0 0.0002728 3031.56396 3678.70679
3509.0 0.0002850 3031.18042 3494.16113
3223.0 0.0003103 3030.79688 3338.08130
3157.0 0.0003168 3030.41357 3246.57153
2959.0 0.0003380 3030.03027 3079.91406
2851.0 0.000351 3029.64697 2990.43384
2931.0 0.0003412 3029.26367 2962.61987
2965.0 0.0003373 3028.88062 2952.52051
2851.0 0.000351 3028.49780 2947.71484
2870.0 0.0003484 3028.11475 2945.40479
2829.0 0.000353 3027.73193 2944.50732
2713.0 0.000369 3027.34937 2944.47998
2821.0 0.000354 3026.96680 2945.88892
2774.0 0.000360 3026.58423 2946.91235
2847.0 0.000351 3026.20166 2948.22754
2818.0 0.000355 3025.81934 2947.16821
2840.0 0.000352 3025.43726 2949.27417
2899.0 0.0003449 3025.05493 2951.48438
2862.0 0.0003494 3024.67285 2952.00928
2865.0 0.0003490 3024.29102 2954.63159
2761.0 0.000362 3023.90894 2957.37720
2954.0 0.0003385 3023.52710 2960.33789
2881.0 0.0003471 3023.14551 2963.78149
2823.0 0.000354 3022.76392 2968.29248
2834.0 0.000353 3022.38232 2974.19409
2847.0 0.000351 3022.00098 2981.84668
2907.0 0.0003440 3021.61963 2990.88794
2839.0 0.000352 3021.23828 3002.32666
2807.0 0.000356 3020.85718 3015.37769
2981.0 0.0003355 3020.47607 3030.82764
2982.0 0.0003353 3020.09497 3050.37134
3025.0 0.0003306 3019.71411 3073.96411
2990.0 0.0003344 3019.33350 3104.75977
3126.0 0.0003199 3018.95264 3149.19897
3095.0 0.0003231 3018.57202 3211.86206
3155.0 0.0003170 3018.19141 3263.00073
3046.0 0.0003283 3017.81104 3220.51733
3001.0 0.0003332 3017.43066 3158.14502
3009.0 0.0003323 3017.05054 3132.65039
3042.0 0.0003287 3016.67017 3082.20557
2926.0 0.0003418 3016.29004 3038.08643
2874.0 0.0003479 3015.91016 3020.85034
2901.0 0.0003447 3015.53027 3015.58984
2862.0 0.0003494 3015.15039 3013.96606
3015.0 0.0003317 3014.77075 3013.76538
2881.0 0.0003471 3014.39111 3014.31836
2918.0 0.0003427 3014.01147 3017.50317
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