LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2003) –; doi:10.1021/cm020650x

data_4000255
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C2 H4 O6 P2 Sn2'
_chemical_formula_weight         423.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.258(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   4.6435(6)
_cell_length_b                   13.4512(16)
_cell_length_c                   6.4767(8)
_cell_measurement_temperature    293(2)
_cell_volume                     398.07(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2326
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    6.662
_exptl_crystal_density_diffrn    3.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_refine_ls_extinction_coef       0.042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+0.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                847
_reflns_number_total             901
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000255
; Chemistry of Materials  (2003) –; doi:10.1021/cm020650x

data_4000257
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C H10 N2 O6 P2 Sn'
_chemical_formula_weight         326.76
_space_group_IT_number           61
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            9
_cell_length_a                   10.3417(10)
_cell_length_b                   10.0475(10)
_cell_length_c                   16.9927(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1765.7(3)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7246
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.252
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+3.1764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1119
_reflns_number_total             1270
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P ?'
_cod_original_formula_sum        'C1 H10 N2 O6 P2 Sn1'
_cod_database_code               4000257
High-Temperature Lithium Mobility in alpha-LiZr~2~(PO~4)~3 NASICON by Neutron Diffraction
Catti, M.; Comotti, A.; Di Blas, S.; Chemistry of Materials  (2003) –; doi:

data_4000262
_publ_section_title
;
High-Temperature Lithium Mobility in alpha-LiZr~2~(PO~4)~3
NASICON by Neutron Diffraction
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_iupac          'Li1 Zr2 P3 O12'
_chemical_formula_moiety         'Li1 O12 P3 Zr2'
_chemical_formula_structural     'Li1 Zr2 (P O4)3'
_chemical_formula_sum            'Li O12 P3 Zr2'
_chemical_formula_weight         474.30
_chemical_name_systematic
;
lithium dizirconium triphosphate
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   8.854896(26)
_cell_length_b                   8.854897
_cell_length_c                   22.14417(12)
_cell_measurement_temperature    423
_cell_volume                     1503.69(1)
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'HRPD diffractometer'
_diffrn_source                   'Neutron Spallation Source'
_exptl_crystal_density_diffrn    3.14
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             61.596
_pd_prep_temperature             '1473 K'
_refine_ls_goodness_of_fit_all   2.90
_refine_ls_number_parameters     49
_refine_ls_shift/esd_max         0.10
_refine_ls_shift/esd_mean        0.00
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '423 K' was changed to '423' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-R 3 2c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Li1 O12 P3 Zr2'
_cod_database_code               4000262
; Chemistry of Materials  (2003) –; doi:

data_4000263
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_moiety         'Li1 O12 P3 Zr2'
_chemical_formula_structural     'Li1 Zr2 (P O4)3'
_chemical_formula_sum            'Li O12 P3 Zr2'
_chemical_formula_weight         474.30
_chemical_name_systematic
;
lithium dizirconium triphosphate
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   8.844483(27)
_cell_length_b                   8.844483
_cell_length_c                   22.28754(13)
_cell_measurement_temperature    673
_cell_volume                     1509.864(8)
_diffrn_ambient_temperature      ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'HRPD diffractometer'
_diffrn_source                   'Spallation Source Neutron'
_exptl_crystal_density_diffrn    3.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             61.596
_pd_meas_scan_method             tof
_pd_prep_temperature             '1473 K'
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     49
_refine_ls_number_restraints     ?
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '673 K' was changed to '673' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-R 3 2c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Li1 O12 P3 Zr2'
_cod_database_code               4000263
; Chemistry of Materials  (2003) –; doi:10.1021/cm021343u

data_4000267
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021343u
_journal_year                    2003
_chemical_formula_sum            'C4 H14 Al2 N2 O14.4154 P3'
_chemical_formula_weight         467.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.8110(10)
_cell_angle_beta                 111.3680(10)
_cell_angle_gamma                94.2480(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6110(10)
_cell_length_b                   9.0960(10)
_cell_length_c                   11.3710(10)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     787.91(14)
_diffrn_detector_area_resol_mean 20.00-0.77
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6247
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    .568
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       'prismatic, colourless'
_exptl_crystal_size_max          .225
_exptl_crystal_size_mid          .045
_exptl_crystal_size_min          .038
_refine_diff_density_max         .658
_refine_diff_density_min         -.971
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .701
_refine_ls_hydrogen_treatment    refined
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2942
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calculated
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                2942
_reflns_number_total             3571
_reflns_threshold_expression     'F>2.00 sig(F)'
_cod_database_code               4000267
Novel Rare Earth Polyborates. 2. Syntheses and Structures
Li, Linyan; Jin, Xianglin; Li, Guobao; Wang, Yingxia; Liao, Fuhui; Yao, Guangqin; Lin, Jianhua; Chemistry of Materials 15 (2003) 2253–2260; doi:10.1021/cm030004d

data_4000272
_publ_section_title
;
 Novel Rare Earth Polyborates. 2. Syntheses and Structures
;
_journal_coden_ASTM              CMATEX
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2253
_journal_page_last               2260
_journal_paper_doi               10.1021/cm030004d
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'B5 La O9'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.1670(8)
_cell_angle_gamma                90.0
_cell_length_a                   6.44180(14)
_cell_length_b                   11.68883(26)
_cell_length_c                   8.17062(18)
_pd_phase_name                   LaB5O9
_refine_ls_goodness_of_fit_all   2.31
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         2.93
_refine_ls_shift/esd_mean        0.45
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'La B5 O9'
_cod_database_code               4000272
; Chemistry of Materials  (2003) –; doi:10.1021/cm034225v

data_4000279
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034225v
_journal_year                    2003
_chemical_formula_moiety         'C18 H18 N O5 '
_chemical_formula_sum            'C18 H18 N O5'
_chemical_formula_weight         328.344
_chemical_name_systematic
;
5-(4-[N-tert-butyl-N-aminoxyl]phenyl)-1,3-benzenedicarboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.3011(13)
_cell_angle_beta                 81.2087(13)
_cell_angle_gamma                76.342(2)
_cell_length_a                   9.7834(3)
_cell_length_b                   11.3596(4)
_cell_length_c                   15.4740(6)
_cell_measurement_reflns_used    5556
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_volume                     1635.68(10)
_diffrn_ambient_temperature      298
_diffrn_measurement_method       CCD
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_number            10645
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.8943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                2759
_reflns_number_total             5735
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C18 H18 N O5 '
_cod_database_code               4000279
; Chemistry of Materials  (2003) –; doi:

data_4000281
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'Bi8.01 K Rb Se13'
_chemical_formula_weight         2826.74
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.383(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.568(3)
_cell_length_b                   4.1924(7)
_cell_length_c                   18.499(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1362.4(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15715
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    70.824
_exptl_crystal_density_diffrn    6.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2327
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2729
_reflns_number_total             4328
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'Bi8.01 K1.0 Rb Se13'
_cod_database_code               4000281
; Chemistry of Materials  (2003) –; doi:

data_4000282
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'Bi8.01 K Rb Se13'
_chemical_formula_weight         2826.74
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.383(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.568(3)
_cell_length_b                   4.1924(7)
_cell_length_c                   18.499(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1362.4(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15715
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    70.824
_exptl_crystal_density_diffrn    6.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2327
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2729
_reflns_number_total             4328
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4000281
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'Bi8.01 K1.0 Rb Se13'
_cod_database_code               4000282