#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:07:30 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1192 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100002.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_4100002
loop_
_publ_author_name
'Tian, Di'
'Winter, Stephen M.'
'Mailman, Aaron'
'Wong, Joanne W. L.'
'Yong, Wenjun'
'Yamaguchi, Hiroshi'
'Jia, Yating'
'Tse, John S.'
'Desgreniers, Serge'
'Secco, Richard A.'
'Julian, Stephen R.'
'Jin, Changqing'
'Mito, Masaki'
'Ohishi, Yasuo'
'Oakley, Richard T.'
_publ_section_title
;
 The Metallic State in Neutral Radical Conductors: Dimensionality,
 Pressure and Multiple Orbital Effects
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14136
_journal_page_last               14148
_journal_paper_doi               10.1021/jacs.5b08254
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C6 F N2 O S4'
_chemical_formula_sum            'C6 F N2 O S4'
_chemical_formula_weight         263.32
_chemical_name_common            FBBO
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2015-03-11T14:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-11T14:04  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.90617(8)
_cell_length_b                   7.7074(8)
_cell_length_c                   15.4587(29)
_cell_measurement_temperature    293(2)
_cell_volume                     703.70(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SPring-8 BL10XU'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41244
_diffrn_source                   synchrotron
_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                     'SPring-8 PXRD for 2 (R = F) at 2.9 GPa'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        28.23
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2724
_pd_phase_name
'from C:/GSAS/MyWork/007/FBBO_RT_007b_flat_shift.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22844
_pd_proc_2theta_range_min        0.99844
_pd_proc_info_datetime           2015-03-11T14:04:56
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    19657.4     2:    9607.16     3:   -1084.61     4:   -147.347    
      5:   -1.67573     6:    20.7941    
;
_pd_proc_ls_peak_cutoff          0.00100
_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)   =  672.225 #2(GV)   =  -24.837 #3(GW)   =    1.986
 #4(LX)   =    0.000 #5(LY)   =    3.299 #6(trns) =   -1.612
 #7(asym) =   0.0394 #8(shft) =  -0.1105 #9(GP)   =    0.000
 #10(stec)=    70.62 #11(ptec)=     2.14 #12(sfec)=     0.00
 #13(L11) =    0.001 #14(L22) =    0.005 #15(L33) =    0.000
 #16(L12) =    0.008 #17(L13) =   -0.002 #18(L23) =   -0.005
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0055
_pd_proc_ls_prof_wR_expected     0.0070
_pd_proc_ls_prof_wR_factor       0.0087
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.15869
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.320
_reflns_d_resolution_low         4.688
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             99
_cod_data_source_file            ja5b08254_si_003.cif
_cod_data_source_block           2(R=F)_at_2.9GPa
_cod_original_cell_volume        703.70(11)
_cod_database_code               4100002
_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,+y,+z
3 +x,-y,+z+1/2
4 -x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
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
S S1 0.0 1.13711 0.92426 1.0 Uiso 0.00032 4
S S4 0.0 0.49159 0.56589 1.0 Uiso 0.00032 4
F F1 0.0 0.51591 0.87527 1.0 Uiso 0.00032 4
O O1 0.0 1.04511 0.64153 1.0 Uiso 0.00032 4
N N1 0.0 1.11603 0.81938 1.0 Uiso 0.00032 4
N N2 0.0 0.69848 0.58584 1.0 Uiso 0.00032 4
C C6 0.0 0.95745 0.78921 1.0 Uiso 0.00032 4
C C3 0.0 0.60806 0.73177 1.0 Uiso 0.00032 4
C C4 0.0 0.64858 0.81871 1.0 Uiso 0.00032 4
C C2 0.0 0.74058 0.66898 1.0 Uiso 0.00032 4
C C5 0.0 0.81621 0.849 1.0 Uiso 0.00032 4
S S2 0.0 0.87301 0.95783 1.0 Uiso 0.00032 4
S S3 0.0 0.39644 0.69331 1.0 Uiso 0.00032 4
C C1 0.0 0.92821 0.69387 1.0 Uiso 0.00032 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
S 16.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
F 4.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
O 4.0 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
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
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
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
N1 S1 S2 98.580(4) 1_555 . 1_555 N
N2 S4 S3 99.475(6) 1_555 . 1_555 N
S1 N1 C6 116.6087(29) 1_555 . 1_555 N
S4 N2 C2 115.1154(6) 1_555 . 1_555 N
N1 C6 C5 118.781(10) 1_555 . 1_555 N
N1 C6 C1 119.5799(23) 1_555 . 1_555 N
C5 C6 C1 121.639(8) 1_555 . 1_555 N
C4 C3 C2 120.459(9) 1_555 . 1_555 N
C4 C3 S3 123.1094(12) 1_555 . 1_555 N
C2 C3 S3 116.431(10) 1_555 . 1_555 N
F1 C4 C3 117.451(9) 1_555 . 1_555 N
F1 C4 C5 119.546(10) 1_555 . 1_555 N
C3 C4 C5 123.0033(12) 1_555 . 1_555 N
N2 C2 C3 119.372(9) 1_555 . 1_555 N
N2 C2 C1 119.06850(10) 1_555 . 1_555 N
C3 C2 C1 121.560(9) 1_555 . 1_555 N
C6 C5 C4 119.745(10) 1_555 . 1_555 N
C6 C5 S2 115.747(9) 1_555 . 1_555 N
C4 C5 S2 124.5074(9) 1_555 . 1_555 N
S1 S2 C5 90.283(6) 1_555 . 1_555 N
S4 S3 C3 89.607(8) 1_555 . 1_555 N
O1 C1 C6 123.231(8) 1_555 . 1_555 N
O1 C1 C2 123.176(9) 1_555 . 1_555 N
C6 C1 C2 113.5930(12) 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
S1 N1 1.62943(30) . 1_555 N
S1 C6 2.50518(34) . 1_555 N
S1 S2 2.10063(21) . 1_555 N
S4 N2 1.62413(16) . 1_555 N
S4 C2 2.49449(25) . 1_555 N
S4 S3 2.10184(35) . 1_555 N
F1 C3 2.3293(4) . 1_555 N
F1 C4 1.34539(13) . 1_555 N
F1 C5 2.34989(24) . 1_555 N
O1 C1 1.21097(12) . 1_555 N
N1 S1 1.62943(30) . 1_555 N
N1 C6 1.30820(12) . 1_555 N
N2 S4 1.62413(16) . 1_555 N
N2 C2 1.32556(23) . 1_555 N
C6 S1 2.50518(34) . 1_555 N
C6 N1 1.30820(12) . 1_555 N
C6 C5 1.42805(14) . 1_555 N
C6 C1 1.49096(27) . 1_555 N
C3 F1 2.3293(4) . 1_555 N
C3 C4 1.37979(25) . 1_555 N
C3 C2 1.40904(15) . 1_555 N
C3 S3 1.73602(16) . 1_555 N
C4 F1 1.34539(13) . 1_555 N
C4 C3 1.37979(25) . 1_555 N
C4 C5 1.37422(13) . 1_555 N
C2 S4 2.49449(25) . 1_555 N
C2 N2 1.32556(23) . 1_555 N
C2 C3 1.40904(15) . 1_555 N
C2 C1 1.49645(15) . 1_555 N
C5 F1 2.34989(24) . 1_555 N
C5 C6 1.42805(14) . 1_555 N
C5 C4 1.37422(13) . 1_555 N
C5 S2 1.73840(31) . 1_555 N
S2 S1 2.10063(21) . 1_555 N
S2 C5 1.73840(31) . 1_555 N
S3 S4 2.10184(35) . 1_555 N
S3 C3 1.73602(16) . 1_555 N
C1 O1 1.21097(12) . 1_555 N
C1 C6 1.49096(27) . 1_555 N
C1 C2 1.49645(15) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
0.0 0.0 2696.32715 .
0.0 0.0 2721.02417 .
0.0 0.0 2745.68994 .
0.0 0.0 2770.32251 .
0.0 0.0 2794.92529 .
0.0 0.0 2819.49683 .
0.0 0.0 2844.03687 .
0.0 0.0 2868.54614 .
0.0 0.0 2893.02441 .
0.0 0.0 2917.47168 .
0.0 0.0 2941.88818 .
0.0 0.0 2966.27222 .
0.0 0.0 2990.62769 .
0.0 0.0 3014.95239 .
0.0 0.0 3039.24658 .
0.0 0.0 3063.51074 .
0.0 0.0 3087.74463 .
0.0 0.0 3111.94824 .
0.0 0.0 3136.12061 .
0.0 0.0 3160.26440 .
0.0 0.0 3184.37842 .
0.0 0.0 3208.46265 .
0.0 0.0 3232.51782 .
0.0 0.0 3256.54272 .
0.0 0.0 3280.53882 .
0.0 0.0 3304.50537 .
0.0 0.0 3328.44141 .
0.0 0.0 3352.34961 .
0.0 0.0 3376.22876 .
0.0 0.0 3400.07910 .
0.0 0.0 3423.90039 .
0.0 0.0 3447.69336 .
0.0 0.0 3471.45776 .
0.0 0.0 3495.19336 .
0.0 0.0 3518.89893 .
0.0 0.0 3542.57788 .
0.0 0.0 3566.22852 .
0.0 0.0 3589.85083 .
0.0 0.0 3613.44531 .
0.0 0.0 3637.01172 .
0.0 0.0 3660.55029 .
0.0 0.0 3684.05981 .
0.0 0.0 3707.54297 .
0.0 0.0 3730.99829 .
0.0 0.0 3754.42651 .
0.0 0.0 3777.82739 .
0.0 0.0 3801.20068 .
0.0 0.0 3824.54663 .
0.0 0.0 3847.86597 .
0.0 0.0 3871.15649 .
0.0 0.0 3894.42139 .
0.0 0.0 3917.65991 .
0.0 0.0 3940.87134 .
0.0 0.0 3964.05591 .
0.0 0.0 3987.21436 .
0.0 0.0 4010.34619 .
0.0 0.0 4033.44995 .
0.0 0.0 4056.52930 .
0.0 0.0 4079.58228 .
0.0 0.0 4102.60889 .
0.0 0.0 4125.60986 .
0.0 0.0 4148.58447 .
0.0 0.0 4171.53320 .
0.0 0.0 4194.45654 .
0.0 0.0 4217.35254 .
0.0 0.0 4240.22461 .
0.0 0.0 4263.07080 .
0.0 0.0 4285.89209 .
0.0 0.0 4308.68799 .
0.0 0.0 4331.45850 .
0.0 0.0 4354.20361 .
0.0 0.0 4376.92383 .
0.0 0.0 4399.61768 .
0.0 0.0 4422.28809 .
0.0 0.0 4444.93408 .
0.0 0.0 4467.55469 .
0.0 0.0 4490.15137 .
0.0 0.0 4512.72314 .
2894.0 0.0 4535.27002 .
2936.0 0.0 4557.79150 .
2980.0 0.0 4580.29004 .
3001.0 0.0 4602.76465 .
3028.0 0.0 4625.21484 .
3056.0 0.0 4647.64160 .
3094.0 0.0 4670.04395 .
3127.0 0.0 4692.42236 .
3171.0 0.0 4714.77734 .
3218.0 0.0 4737.10791 .
3246.0 0.0 4759.41406 .
3293.0 0.0 4781.69824 .
3338.0 0.0 4803.95850 .
3380.0 0.0 4826.19531 .
3404.0 0.0 4848.40967 .
3423.0 0.0 4870.60010 .
3478.0 0.0 4892.76758 .
3513.0 0.0 4914.91211 .
3558.0 0.0 4937.03223 .
3598.0 0.0 4959.13086 .
3645.0 0.0 4981.20654 .
3691.0 0.0 5003.25977 .
3736.0 0.0 5025.29053 .
3784.0 0.0 5047.29883 .
3810.0 0.0 5069.28418 .
3850.0 0.0 5091.24561 .
3891.0 0.0 5113.18652 .
3946.0 0.0 5135.10498 .
3985.0 0.0 5157.00146 .
4022.0 0.0 5178.87598 .
4076.0 0.0 5200.72852 .
4096.0 0.0 5222.55908 .
4116.0 0.0 5244.36621 .
4155.0 0.0 5266.15332 .
4201.0 0.0 5287.91846 .
4243.0 0.0 5309.66211 .
4282.0 0.0 5331.38428 .
4324.0 0.0 5353.08496 .
4368.0 0.0 5374.76465 .
4423.0 0.0 5396.42285 .
4477.0 0.0 5418.05908 .
4512.0 0.0 5439.67383 .
4552.0 0.0 5461.26855 .
4602.0 0.0 5482.84180 .
4646.0 0.0 5504.39502 .
4680.0 0.0 5525.92676 .
4714.0 0.0 5547.43799 .
4746.0 0.0 5568.92822 .
4804.0 0.0 5590.39697 .
4841.0 0.0 5611.84668 .
4894.0 0.0 5633.27539 .
4950.0 0.0 5654.68408 .
4991.0 0.0 5676.07227 .
5026.0 0.0 5697.43994 .
5065.0 0.0 5718.78809 .
5120.0 0.0 5740.11475 .
5166.0 0.0 5761.42236 .
5208.0 0.0 5782.70996 .
5255.0 0.0 5803.97803 .
5307.0 0.0 5825.22656 .
5346.0 0.0 5846.45508 .
5391.0 0.0 5867.66357 .
5435.0 0.0 5888.85303 .
5491.0 0.0 5910.02295 .
5539.0 0.0 5931.17188 .
5564.0 0.0 5952.30322 .
5608.0 0.0 5973.41455 .
5657.0 0.0 5994.50732 .
5705.0 0.0 6015.58057 .
5748.0 0.0 6036.63477 .
5768.0 0.0 6057.67041 .
5807.0 0.0 6078.68506 .
5872.0 0.0 6099.68262 .
5916.0 0.0 6120.66162 .
5964.0 0.0 6141.62158 .
6004.0 0.0 6162.56299 .
6037.0 0.0 6183.48584 .
6054.0 0.0 6204.39014 .
6078.0 0.0 6225.27441 .
6123.0 0.0 6246.14160 .
6161.0 0.0 6266.99072 .
6200.0 0.0 6287.82178 .
6242.0 0.0 6308.63477 .
6267.0 0.0 6329.42920 .
6299.0 0.0 6350.20605 .
6322.0 0.0 6370.96484 .
6354.0 0.0 6391.70557 .
6384.0 0.0 6412.42725 .
6410.0 0.0 6433.13232 .
6441.0 0.0 6453.81982 .
6464.0 0.0 6474.48926 .
6487.0 0.0 6495.14160 .
6519.0 0.0 6515.77686 .
6540.0 0.0 6536.39404 .
6580.0 0.0 6556.99414 .
6596.0 0.0 6577.57520 .
6633.0 0.0 6598.14063 .
6653.0 0.0 6618.68896 .
6654.0 0.0 6639.22021 .
6658.0 0.0 6659.73438 .
6670.0 0.0 6680.23145 .
6705.0 0.0 6700.71191 .
6746.0 0.0 6721.17383 .
6783.0 0.0 6741.62061 .
6801.0 0.0 6762.05029 .
6819.0 0.0 6782.46387 .
6833.0 0.0 6802.86035 .
6866.0 0.0 6823.24023 .
6897.0 0.0 6843.60400 .
6907.0 0.0 6863.95020 .
6936.0 0.0 6884.28271 .
6951.0 0.0 6904.59570 .
6977.0 0.0 6924.89404 .
6997.0 0.0 6945.17627 .
7025.0 0.0 6965.44287 .
7042.0 0.0 6985.69287 .
7047.0 0.0 7005.92725 .
7067.0 0.0 7026.14551 .
7089.0 0.0 7046.34619 .
7129.0 0.0 7066.53320 .
7157.0 0.0 7086.70410 .
7156.0 0.0 7106.85938 .
7177.0 0.0 7126.99902 .
7215.0 0.0 7147.12305 .
7281.0 0.0 7167.23193 .
7393.0 0.0 7187.32373 .
7517.0 0.0 7207.40137 .
7603.0 0.0 7227.46387 .
7619.0 0.0 7247.51123 .
7530.0 0.0 7267.54346 .
7458.0 0.0 7287.56055 .
7419.0 0.0 7307.56250 .
7424.0 0.0 7327.54785 .
7430.0 0.0 7347.52002 .
7446.0 0.0 7367.47705 .
7465.0 0.0 7387.41943 .
7489.0 0.0 7407.34668 .
7508.0 0.0 7427.25928 .
7533.0 0.0 7447.15723 .
7547.0 0.0 7467.04102 .
7582.0 0.0 7486.90967 .
7614.0 0.0 7506.76270 .
7625.0 0.0 7526.60254 .
7640.0 0.0 7546.42822 .
7643.0 0.0 7566.23975 .
7671.0 0.0 7586.03662 .
7697.0 0.0 7605.81934 .
7708.0 0.0 7625.58789 .
7710.0 0.0 7645.34131 .
7721.0 0.0 7665.08154 .
7751.0 0.0 7684.80811 .
7784.0 0.0 7704.52051 .
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8057.0 . . .
7970.0 . . .
8038.0 . . .
8053.0 . . .
7961.0 . . .
7946.0 . . .
7901.0 . . .
7888.0 . . .
7799.0 . . .
7806.0 . . .
7842.0 . . .
7749.0 . . .
7729.0 . . .
7701.0 . . .
7669.0 . . .
7595.0 . . .
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7601.0 . . .
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7543.0 . . .
7555.0 . . .
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7437.0 . . .
7401.0 . . .
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7329.0 . . .
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7232.0 . . .
7212.0 . . .
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7086.0 . . .
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7055.0 . . .
7034.0 . . .
7030.0 . . .
6969.0 . . .
6894.0 . . .
6828.0 . . .
6840.0 . . .
6832.0 . . .
6824.0 . . .
6794.0 . . .
6716.0 . . .
6711.0 . . .
6721.0 . . .
6643.0 . . .
6635.0 . . .
6683.0 . . .
6589.0 . . .
6624.0 . . .
6540.0 . . .
6457.0 . . .
6418.0 . . .
6411.0 . . .
6401.0 . . .
6313.0 . . .
6256.0 . . .
6315.0 . . .
6293.0 . . .
6273.0 . . .
6231.0 . . .
6135.0 . . .
6098.0 . . .
6058.0 . . .
6042.0 . . .
6023.0 . . .
5926.0 . . .
5921.0 . . .
5865.0 . . .
5741.0 . . .
5758.0 . . .
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5693.0 . . .
5702.0 . . .
5613.0 . . .
5557.0 . . .
5540.0 . . .
5492.0 . . .
5509.0 . . .
5442.0 . . .
5386.0 . . .
5420.0 . . .
5299.0 . . .
5235.0 . . .
5224.0 . . .
5117.0 . . .
5110.0 . . .
5026.0 . . .
4821.0 . . .
4856.0 . . .
4718.0 . . .
4726.0 . . .
4682.0 . . .
4381.0 . . .
4360.0 . . .
4260.0 . . .
3898.0 . . .
3840.0 . . .
3454.0 . . .
3051.0 . . .
2978.0 . . .
2519.0 . . .
2195.0 . . .
2160.0 . . .
4716.0 . . .
5892.0 . . .
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 1 0 o 2209.548 8.550 180.00 4.68801 2.05
1 1 1 o 1438.586 556.497 -178.43 4.48625 12.81
0 0 4 o 10816.914 7315.191 -132.12 3.86467 9.21
1 1 2 o 7463.396 6354.571 -76.09 4.00836 39.21
0 2 0 o 9312.083 8199.000 0.00 3.85370 12.16
0 2 1 o 416.619 135.340 61.78 3.73926 0.80
1 1 3 o 223.947 50.612 146.35 3.46765 1.19
0 2 2 o 2247.635 837.666 99.54 3.44881 5.08
1 1 4 o 6060.415 4872.984 -82.34 2.98202 24.16
0 2 3 o 9988.717 7818.482 -64.84 3.08611 16.17
0 0 6 o 566.618 323.893 127.52 2.57645 0.21
2 0 0 o 150295.66 145695.69 0.00 2.95308 100.00
0 2 4 o 884.885 761.690 112.86 2.72885 2.17
1 1 5 o 4585.559 3033.618 -96.41 2.58099 8.02
2 0 2 o 143.446 98.623 -140.67 2.75860 0.89
0 2 5 o 1427.563 979.438 120.10 2.41156 1.16
2 0 4 o 5327.996 4987.543 -130.47 2.34647 10.71
1 1 6 o 22318.807 20507.455 -79.33 2.25792 29.26
1 3 1 o 4562.628 4366.357 -47.01 2.32900 6.87
2 2 1 o 97.229 84.132 73.48 2.31751 0.19
1 3 0 o 6725.438 6425.927 180.00 2.35590 3.12
2 2 0 o 5662.424 5575.143 0.00 2.34400 1.31
1 3 2 o 17588.086 16966.330 139.26 2.25354 23.90
2 2 2 o 557.393 578.208 96.02 2.24313 1.24
0 2 6 o 3365.868 2010.878 113.44 2.14186 0.62
2 2 3 o 8340.254 5401.060 -64.40 2.13363 13.75
1 3 3 o 1548.578 1117.087 49.35 2.14258 6.48
1 1 7 o 3547.201 1439.470 -115.73 1.99782 4.22
0 0 8 o 24533.150 19466.889 -163.74 1.93234 5.24
2 0 6 o 407.528 317.912 135.16 1.94142 1.84
1 3 4 o 1371.809 575.532 11.31 2.01160 5.20
2 2 4 o 1322.842 623.742 114.98 2.00418 1.74
0 2 7 o 10340.234 8928.292 -143.77 1.91607 5.00
1 3 5 o 2808.659 2789.855 -147.61 1.87387 2.59
2 2 5 o 655.086 649.825 122.35 1.86787 0.76
1 1 8 o 828.773 949.429 82.65 1.78652 0.72
0 4 1 o 1100.989 1120.032 140.85 1.91205 0.49
0 4 0 o 3133.188 3575.828 180.00 1.92685 1.03
0 2 8 o 213.431 227.998 125.79 1.72735 0.16
0 4 2 o 4426.888 4662.788 78.97 1.86963 2.13
3 1 1 o 0.000 64.485 -165.01 1.89312 0.00
3 1 2 o 3327.003 3307.844 -73.24 1.85192 3.30
1 3 6 o 3371.666 3174.003 -14.18 1.73862 1.11
2 2 6 o 1625.236 1631.652 113.42 1.73383 2.16
3 1 0 o 34.733 38.922 180.00 1.90748 0.03
3 1 3 o 25.562 29.135 140.66 1.78885 0.12
0 4 3 o 277.659 347.449 -78.07 1.80480 0.21
0 4 4 o 13623.172 14834.740 113.22 1.72441 7.72
2 0 8 o 16171.528 15910.431 -164.02 1.61694 17.62
3 1 4 o 2997.308 2849.736 -81.64 1.71048 1.08
1 1 9 o 2995.700 2883.593 169.71 1.61279 1.41
1 3 7 o 225.674 218.013 -13.10 1.61119 0.17
0 0 10 o 1658.781 1402.546 -112.49 1.54587 0.23
2 2 7 o 7819.977 7434.857 -143.87 1.60737 10.25
0 4 5 o 1040.672 1445.252 167.38 1.63527 0.30
0 2 9 o 754.394 629.472 -150.62 1.56886 0.53
3 1 5 o 0.000 1924.739 -97.37 1.62338 0.00
0 4 6 o 3226.614 2668.957 105.01 1.54306 1.31
3 1 6 o 13647.470 12521.120 -81.08 1.53305 1.55
1 1 10 o 5392.638 5154.700 111.32 1.46811 0.80
1 3 8 o 1654.753 1480.698 22.56 1.49406 1.09
2 2 8 o 214.250 198.945 135.78 1.49101 0.21
2 4 1 o 0.000 895.913 142.23 1.60500 0.00
2 4 2 o 3992.113 3768.325 79.82 1.57966 1.67
2 4 0 o 0.000 3020.791 180.00 1.61372 0.00
0 2 10 o 2041.795 1569.862 -99.09 1.43474 1.06
2 4 3 o 344.118 287.216 -79.92 1.53997 0.40
3 1 7 o 871.851 852.007 -118.37 1.44355 1.70
3 3 1 o 2903.917 2699.496 -45.76 1.55475 1.69
2 4 4 o 13354.849 12876.931 112.06 1.48912 10.56
3 3 2 o 10631.097 10383.075 141.45 1.53168 11.05
3 3 0 o 5446.449 4545.833 180.00 1.56267 0.56
0 4 7 o 719.321 626.269 -155.90 1.45189 0.45
3 3 3 o 667.601 611.692 54.61 1.49542 0.66
1 3 9 o 4288.339 3745.497 164.74 1.38792 0.85
2 2 9 o 579.524 530.655 -152.39 1.38548 0.38
3 3 4 o 363.496 340.995 12.11 1.44872 0.29
1 1 11 o 0.000 1860.625 95.25 1.34615 0.00
2 0 10 o 1258.581 1211.268 -112.81 1.36957 1.67
2 4 5 o 1708.400 1157.044 165.38 1.43058 0.65
1 5 1 o 0.000 556.539 -132.25 1.48462 0.00
1 5 2 o 7446.202 7132.231 164.18 1.46450 4.86
0 2 11 o 14070.762 14153.390 122.19 1.32029 4.19
1 5 0 o 0.000 3540.133 180.00 1.49152 0.00
1 5 3 o 191.426 147.970 57.53 1.43271 0.17
0 4 8 o 5156.204 5092.560 30.37 1.36442 3.18
4 0 2 o 0.000 42.059 -39.43 1.45032 0.00
3 1 8 o 679.379 625.045 75.63 1.35749 1.16
3 3 5 o 2906.098 1969.200 -142.24 1.39465 1.99
1 5 4 o 2645.395 2291.916 -59.57 1.39148 2.47
4 0 0 o 54513.33 59686.75 0.00 1.47654 9.11
2 4 6 o 2322.853 2297.064 104.92 1.36761 0.30
4 0 4 o 2844.716 2769.158 -121.59 1.37930 4.45
3 3 6 o 2464.599 2487.360 -9.41 1.33612 1.45
1 5 5 o 2533.417 2463.162 83.58 1.34337 2.48
4 2 1 o 0.000 69.406 112.27 1.37335 0.00
4 2 2 o 0.000 440.236 88.21 1.35737 0.00
4 2 0 o 0.000 2890.794 0.00 1.37880 0.00
4 2 3 o 3153.335 3144.953 -64.64 1.33194 0.85