LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2002) –; doi:10.1021/cm020640w

data_4000213
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020640w
_journal_year                    2002
_chemical_formula_sum            'C14 H14 Cu I N2 O2'
_chemical_formula_weight         432.71
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 106.670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3740(10)
_cell_length_b                   4.251(4)
_cell_length_c                   15.0810(10)
_cell_measurement_temperature    193(2)
_cell_volume                     759.9(7)
_diffrn_ambient_temperature      193(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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7974
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_T_max  0.7229
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.081(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                2851
_reflns_number_total             4011
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4000213
; Chemistry of Materials  (2003) –; doi:10.1021/cm020721s

data_4000217
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020721s
_journal_year                    2003
_chemical_formula_sum            'C4 H15 Cr N3 O5'
_chemical_formula_weight         237.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2161(9)
_cell_length_b                   16.5452(13)
_cell_length_c                   10.5250(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1919.6(3)
_diffrn_ambient_temperature      173(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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6547
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.191
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0421P)^2^+0.5801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                1840
_reflns_number_total             2212
_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      'C 2/c'
_cod_database_code               4000217
; Chemistry of Materials  (2003) –; doi:

data_4000219
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_moiety         Al2[O3PC2H4PO3](H2O)2F2\'u0.51(3)H2O
_chemical_formula_sum            'C2 H4 Al2 F2 O8.51 P2'
_chemical_formula_weight         318.11
_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                 92.045(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9387(12)
_cell_length_b                   12.060(3)
_cell_length_c                   8.1856(19)
_cell_measurement_reflns_used    4111
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.43
_cell_volume                     487.2(2)
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device_type  smart
_diffrn_measurement_method       smart
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69310
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4111
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    'not measured'
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.302
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                690
_reflns_number_total             1042
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4000219
Layered structures constructed from new linkages of Ge7(O,OH,F)19 clusters
Plevert, Jacques; Gentz, Travis M.; Groy, Thomas L.; O'Keeffe, Michael; Yaghi, Omar M.; Chemistry of Materials  (2003) –; doi:

data_4000224
_publ_section_title
;
Layered structures constructed from new linkages of Ge7(O,OH,F)19 clusters
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C9 H21 F3 Ge7 N3 O16'
_chemical_formula_weight         992.4
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.6837(18)
_cell_angle_gamma                90.0
_cell_length_a                   16.3180(5)
_cell_length_b                   16.6125(4)
_cell_length_c                   17.8898(6)
_cell_volume                     4780.5(3)
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-20
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C9.0 H21.0 F3.0 Ge7.0 N3.0 O16.0'
_cod_database_code               4000224
Mu-21: A Three-Dimensional Microporous Zincophosphate Obtained by Direct Synthesis and Reversible Dehydration of the Zincophosphate Mu-19
Simon-Masseron, Angélique; Paillaud, Jean-Louis; Patarin, Joël; Chemistry of Materials 15 (2003) 1000–1005; doi:10.1021/cm021330g

data_4000227
_publ_section_title
;
 Mu-21: A Three-Dimensional Microporous Zincophosphate Obtained by Direct
 Synthesis and Reversible Dehydration of the Zincophosphate Mu-19
;
_journal_coden_ASTM              CMATEX
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1000
_journal_page_last               1005
_journal_paper_doi               10.1021/cm021330g
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'C20 H68 N4 O40 P8 Zn4'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   10.42002(13)
_cell_length_b                   10.45229(17)
_cell_length_c                   11.62209(17)
_cell_volume                     1265.79749
_pd_phase_name                   Zn4P8O40N4C20H68
_cod_duplicate_entry             4001635
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01

 Marked entry as a duplicate of entry 4001635.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_formula_sum        'Zn4 P8 O40 N4 C20 H68'
_cod_database_code               4000227
; Chemistry of Materials  (2003) –; doi:10.1021/cm020650x

data_4000250
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C6 H6 Cl O2 P Sn'
_chemical_formula_weight         295.22
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.564(2)
_cell_angle_beta                 95.440(2)
_cell_angle_gamma                99.349(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4767(6)
_cell_length_b                   8.8106(9)
_cell_length_c                   9.5219(10)
_cell_measurement_temperature    293(2)
_cell_volume                     434.34(8)
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4406
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.378
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0369
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1867
_reflns_number_total             1943
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000250
; Chemistry of Materials  (2003) –; doi:10.1021/cm020650x

data_4000251
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C H3 Cl2 O3 P Sn2'
_chemical_formula_weight         402.33
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.299(7)
_cell_angle_beta                 89.052(7)
_cell_angle_gamma                89.781(7)
_cell_formula_units_Z            2
_cell_length_a                   4.7275(17)
_cell_length_b                   6.152(2)
_cell_length_c                   13.632(5)
_cell_measurement_temperature    293(2)
_cell_volume                     391.8(3)
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2280
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    7.195
_exptl_crystal_density_diffrn    3.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0877
_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^)+(0.1102P)^2^+23.1357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                1164
_reflns_number_total             1675
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000251
; Chemistry of Materials  (2003) –; doi:10.1021/cm020650x

data_4000252
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C4 H11 Cl O6 P2 Sn2'
_chemical_formula_weight         489.95
_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                 99.09(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   4.814(4)
_cell_length_b                   8.530(4)
_cell_length_c                   15.214(8)
_cell_measurement_temperature    293(2)
_cell_volume                     616.9(7)
_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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1725
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    4.528
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                921
_reflns_number_total             1302
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C4 H11 Cl1 O6 P2 Sn2'
_cod_database_code               4000252
; Chemistry of Materials  (2003) –; doi:10.1021/cm020650x

data_4000254
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020650x
_journal_year                    2003
_chemical_formula_sum            'C0.67 H2 O2 P0.67 Sn0.67'
_chemical_formula_weight         141.80
_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                 100.719(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   4.5998(7)
_cell_length_b                   15.430(2)
_cell_length_c                   6.5861(10)
_cell_measurement_temperature    293(2)
_cell_volume                     459.30(12)
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2620
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    5.775
_exptl_crystal_density_diffrn    3.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0391P)^2^+12.4396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                960
_reflns_number_total             1034
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000254