LMucko/crystallography-open-database huggingface dataset:
Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 42 (2009) 1176–1188; doi:10.1107/S0021889809043210

data_2300259
_publ_section_title
;
 Neutron powder diffraction in materials with incoherent scattering: an
 illustration of Rietveld refinement quality from nondeuterated gypsum
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1176
_journal_page_last               1188
_journal_paper_doi               10.1107/S0021889809043210
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'Ca H4 O6 S'
_chemical_formula_weight         172.17
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.4837(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.68021(13)
_cell_length_b                   15.2139(4)
_cell_length_c                   6.53032(15)
_cell_volume                     496.03(2)
_pd_block_id                     2009-10-13T15:29|I2A_phase1|Paul_Henry||
_pd_phase_name                   gypsum
_cod_data_source_file            cg5117.cif
_cod_data_source_block           I2A_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (67 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (67 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        496.025(22)
_cod_database_code               2300259
Crystal structure study of selected xanthine derivatives
Lasocha, W.; Gaweł, B.; Rafalska-Lasocha, A.; Pawłowski, M.; Talik, P.; Paszkowicz, W.; Journal of Applied Crystallography 43 (2010) 163–167; doi:10.1107/S0021889809047499

data_2300265
_publ_section_title
;
 Crystal structure study of selected xanthine derivatives
;
_journal_coeditor_code           HX5087
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              163
_journal_page_last               167
_journal_paper_doi               10.1107/S0021889809047499
_journal_volume                  43
_journal_year                    2010
_chemical_formula_moiety         'C15 H14 Br1 N5 O2'
_chemical_formula_sum            'C15 H14 Br N5 O2'
_chemical_formula_weight         376.208
_chemical_name_common            8-(3-chloroiminephenyl)xantine
_chemical_name_systematic
; 
8-{[(1E)-(3-bromophenyl)methylene]amino}-1,3,7-trimethyl-3,7-dihydro-
-1H-purine-2,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.65(2)
_cell_angle_beta                 94.16(1)
_cell_angle_gamma                93.71(2)
_cell_formula_units_Z            2
_cell_length_a                   11.479(2)
_cell_length_b                   14.738(3)
_cell_length_c                   4.4760(8)
_cell_volume                     751.9(2)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79989
_exptl_absorpt_coefficient_mu    1381.7
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             380
_pd_char_colour                  yellow
_pd_instr_location
; 
ESRF - Grenoble
;
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        47.976
_pd_meas_2theta_range_min        1.005
_pd_meas_number_of_points        15658
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        47.976
_pd_proc_2theta_range_min        1.005
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Lorentzian
_pd_proc_ls_prof_R_factor        0.0603
_pd_proc_ls_prof_wR_expected     0.0223
_pd_proc_ls_prof_wR_factor       0.0897
_refine_ls_extinction_method     none
_refine_ls_number_parameters     81
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.16746
_refine_ls_shift/su_mean         0.15419
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0991
_cod_data_source_file            hx5087.cif
_cod_data_source_block           TP15ARLW
_cod_original_formula_sum        'C15 H14 Br1 N5 O2'
_cod_database_code               2300265
Neutron Diffraction Study of Magnesium Deuteride
W. H. Zachariasen; C. E. Holley; Stamper, Jnr, J. F.; Acta Crystallographica 16 (1963) 352–353; doi:10.1107/S0365110X63000967

data_2310000
_publ_section_title
;
Neutron Diffraction Study of Magnesium Deuteride
;
_journal_coeditor_code           A03803
_journal_name_full               'Acta Crystallographica'
_journal_page_first              352
_journal_page_last               353
_journal_paper_doi               10.1107/S0365110X63000967
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'D2 Mg'
_chemical_name_systematic        'Magnesium hydride'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.5618(5)
_cell_length_b                   4.5618(5)
_cell_length_c                   3.0205(5)
_cell_volume                     62.857(14)
_diffrn_ambient_temperature      298.15
_cod_data_source_file            MgD2.cif
_cod_data_source_block           m00003907
_cod_original_cell_volume        62.857
_cod_original_formula_sum        'Mg D2'
_cod_database_code               2310000
Molecular Complexation as a Design Tool in the Crystal Engineering of Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked by O–H···O and C–H···O Hydrogen Bonds for Nonlinear Optics
Muthuraman, Meiyappan; Masse, René; Nicoud, Jean-François; Desiraju, Gautam R.; Chemistry of Materials 13 (2001) 1473–1479; doi:10.1021/cm000927y

data_4000039
_publ_section_title
;
 Molecular Complexation as a Design Tool in the Crystal Engineering of
 Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked
 by O--H&#x00B7;&#x00B7;&#x00B7;O and C--H&#x00B7;&#x00B7;&#x00B7;O Hydrogen
 Bonds for Nonlinear Optics
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1473
_journal_page_last               1479
_journal_paper_doi               10.1021/cm000927y
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C20 H15 N3 O4'
_chemical_formula_weight         361.36
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   41.576(3)
_cell_length_b                   5.4115(2)
_cell_length_c                   7.8364(6)
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.73
_cell_measurement_theta_min      2.05
_cell_volume                     1763.1(2)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       Nonius-KappaCCD
_diffrn_measurement_method       'Data from \f = 1\%, \f scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1244
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         17.73
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_description       NONE
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.21
_reflns_number_gt                1072
_reflns_number_total             1244
_reflns_threshold_expression     I>1.00\s(I)
_cod_original_formula_sum        'C20 H15 N3 O4 '
_cod_database_code               4000039
Molecular Complexation as a Design Tool in the Crystal Engineering of Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked by O‒H···O and C‒H···O Hydrogen Bonds for Nonlinear Optics
Muthuraman, Meiyappan; Masse, René; Nicoud, Jean-François; Desiraju, Gautam R.; Chemistry of Materials 13 (2001) 1473–1479; doi:10.1021/cm000927y

data_4000041
_publ_section_title
;
 Molecular Complexation as a Design Tool in the Crystal Engineering of
 Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked
 by O--H&#x00B7;&#x00B7;&#x00B7;O and C--H&#x00B7;&#x00B7;&#x00B7;O Hydrogen
 Bonds for Nonlinear Optics
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1473
_journal_page_last               1479
_journal_paper_doi               10.1021/cm000927y
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C19 H15 N3 O6'
_chemical_formula_weight         381.34
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.401(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.305(2)
_cell_length_b                   5.6420(7)
_cell_length_c                   25.979(4)
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.75
_cell_measurement_theta_min      1.7
_cell_volume                     1754.5(4)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       Nonius-KappaCCD
_diffrn_measurement_method       'Data from \f = 1\%, \f scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.146
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2603
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         17.75
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_description       NONE
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.19
_reflns_number_gt                1488
_reflns_number_total             2603
_reflns_threshold_expression     I>3.00\s(I)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H15 N3 O6 '
_cod_database_code               4000041
; Chemistry of Materials  (2001) –; doi:

data_4000061
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C12 H8 N2 O4 Zn'
_chemical_formula_weight         309.57
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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            3
_cell_length_a                   7.7094(2)
_cell_length_b                   7.7094(2)
_cell_length_c                   20.3266(7)
_cell_measurement_temperature    198(2)
_cell_volume                     1208.11(6)
_diffrn_ambient_temperature      198(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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7484
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.533
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.465
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.465
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                1251
_reflns_number_total             1491
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000061
; Chemistry of Materials  (2001) –; doi:

data_4000062
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C12 H8 Cd N2 O4'
_chemical_formula_weight         361.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.169(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0548(8)
_cell_length_b                   10.2194(8)
_cell_length_c                   12.7326(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1262.74(17)
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4690
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.739
_exptl_crystal_density_diffrn    1.88
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                1400
_reflns_number_total             2006
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000062
; Chemistry of Materials  (2001) –; doi:

data_4000064
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C35 H25.75 N2.25 O4.75 Zn'
_chemical_formula_weight         619.20
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 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                 102.9970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.8745(12)
_cell_length_b                   15.1576(8)
_cell_length_c                   32.8632(18)
_cell_measurement_temperature    173(2)
_cell_volume                     10617.1(10)
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1781
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31192
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.976
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14263
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.585
_refine_ls_shift/su_mean         0.097
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                6282
_reflns_number_total             14263
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4000064
; Chemistry of Materials  (2001) –; doi:

data_4000065
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C28 H22 N2 O5 Zn'
_chemical_formula_weight         531.85
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   7.6251(5)
_cell_length_b                   25.4296(18)
_cell_length_c                   5.8625(4)
_cell_measurement_temperature    198(2)
_cell_volume                     1136.76(13)
_diffrn_ambient_temperature      198(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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7302
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.126
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2024
_reflns_number_total             2723
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000065