LMucko/crystallography-open-database huggingface dataset:
A New Bioactive β-Dihydroagarofuran Sesquiterpenoid
Wang, Q.; Tu, Y.; Acta Crystallographica Section C 51 (1995) 732–734; doi:10.1107/S0108270193005219

data_2003340
_publ_section_title
;
 A New Bioactive \b-Dihydroagarofuran Sesquiterpenoid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              732
_journal_page_last               734
_journal_paper_doi               10.1107/S0108270193005219
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Recrystallized from methanol'
_chemical_formula_sum            'C28 H36 O8'
_chemical_formula_weight         500.59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.976(1)
_cell_length_b                   10.800(1)
_cell_length_c                   27.401(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2656.3(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0851
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   '7 sample points'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_goodness_of_fit_obs   0.241
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     470
_refine_ls_number_reflns         2330
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.76
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2330
_reflns_number_total             2911
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            gr0163.cif
_cod_data_source_block           gr0163a
_cod_database_code               2003340
Tris(<i>p</i>-tolylsilyl)amine
Mitzel, N. W.; Riede, J.; Schier, A.; Schmidbaur, H.; Acta Crystallographica Section C 51 (1995) 756–758; doi:10.1107/S0108270194012163

data_2003405
_publ_section_title
;
 Tris(<i>p</i>-tolylsilyl)amine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              756
_journal_page_last               758
_journal_paper_doi               10.1107/S0108270194012163
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H27 N Si3'
_chemical_formula_weight         377.71
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.67(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.710(1)
_cell_length_b                   7.386(1)
_cell_length_c                   15.236(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     1092.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4776
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.411
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4530
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0304
_reflns_number_observed          4530
_reflns_number_total             4698
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1070.cif
_cod_data_source_block           se1070a
_cod_original_cell_volume        1092.6
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H27 N1 Si3'
_cod_database_code               2003405
2-Acrylamido-2-hydroxymethylpropan-1,3-diol
Oddon, Y.; Reboul, J.-P.; Pèpe, G.; Siri, D.; Pucci, B.; Pavia, A. A.; Acta Crystallographica Section C 51 (1995) 974–976; doi:10.1107/S0108270194000636

data_2003435
_publ_section_title
;
 2-Acrylamido-2-hydroxymethylpropan-1,3-diol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              974
_journal_page_last               976
_journal_paper_doi               10.1107/S0108270194000636
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        M\'ethanol
_chemical_formula_sum            'C7 H13 N O4'
_chemical_formula_weight         175.18
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.64(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.025(4)
_cell_length_b                   7.566(4)
_cell_length_c                   9.588(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      53
_cell_measurement_theta_min      3
_cell_volume                     428.1(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1784
_diffrn_reflns_theta_max         53
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.957
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      1.37(2)
_exptl_crystal_description       'Petit prisme'
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_goodness_of_fit_obs   0.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     146
_refine_ls_number_reflns         973
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1259
_reflns_number_total             1784
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1031.cif
_cod_data_source_block           oddon
_cod_original_cell_volume        428.1(7)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2003435
Structure Refinement of Y~2~Ru~2~O~7~ by Neutron Powder Diffraction
Kennedy, B. J.; Acta Crystallographica Section C 51 (1995) 790–792; doi:10.1107/S0108270194013168

data_2003493
_publ_section_title
;
 Structure Refinement of Y~2~Ru~2~O~7~ by Neutron Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              790
_journal_page_last               792
_journal_paper_doi               10.1107/S0108270194013168
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Powder
_chemical_formula_moiety         'Y2 Ru2 O7'
_chemical_formula_sum            'O7 Ru2 Y2'
_chemical_formula_weight         491.95
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1429(2)
_cell_length_b                   10.1429(2)
_cell_length_c                   10.1429(2)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    295
_cell_volume                     1043.49(4)
_diffrn_measurement_device       'Polaris tof neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     time-of-flight
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.26
_refine_ls_number_parameters     31
_refine_ls_number_reflns         868
_refine_ls_R_factor_obs          0.0602
_refine_ls_wR_factor_obs         0.0794
_cod_data_source_file            oh1070.cif
_cod_data_source_block           oh1070a
_cod_original_cell_volume        1043.48
_cod_database_code               2003493
<i>N</i>-(Propargyloxy)phthalimide
Steiner, T.; Acta Crystallographica Section C 51 (1995) 1135–1136; doi:10.1107/S0108270194012941

data_2003601
_publ_section_title
;
 <i>N</i>-(Propargyloxy)phthalimide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1135
_journal_page_last               1136
_journal_paper_doi               10.1107/S0108270194012941
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H7 N O3'
_chemical_formula_weight         201.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 116.22(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.838(4)
_cell_length_b                   15.318(4)
_cell_length_c                   8.840(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      10.8
_cell_volume                     952.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1584
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.83
_exptl_absorpt_correction_T_max  1.21
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1008
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1008
_reflns_number_total             1368
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            se1071.cif
_cod_data_source_block           se1071a
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C11 H7 N1 O3'
_cod_database_code               2003601
A Crystalline Inclusion Compound and Two Host Structures Containing Chiral Molecules Derived from Lactic Acid
Llamas-Saiz, A. L.; Foces-Foces, C.; Weber, E.; Wimmer, C.; Acta Crystallographica Section C 51 (1995) 1447–1452; doi:10.1107/S0108270195000801

data_2003622
_publ_section_title
;
 A Crystalline Inclusion Compound and Two Host Structures Containing
 Chiral Molecules Derived from Lactic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1452
_journal_paper_doi               10.1107/S0108270195000801
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H20 O2'
_chemical_formula_sum            'C17 H20 O2'
_chemical_formula_weight         256.34
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.8247(7)
_cell_length_b                   21.8247(7)
_cell_length_c                   11.1964(4)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     4618.5(3)
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6014
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4622
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      empirical
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          4622
_reflns_number_total             6014
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1235.cif
_cod_data_source_block           ab1235b
_cod_original_cell_volume        4618.6(3)
_cod_original_formula_sum        ' C17 H20 O2 '
_cod_database_code               2003622
3,3'-Bis(octyloxy)-2,2'-bithiophene at 195 K
Pelletier, M.; Brisse, F.; Cloutier, R.; Leclerc, M.; Acta Crystallographica Section C 51 (1995) 1394–1397; doi:10.1107/S0108270195001090

data_2003656
_publ_section_title
;
 3,3'-Bis(octyloxy)-2,2'-bithiophene at 195 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1394
_journal_page_last               1397
_journal_paper_doi               10.1107/S0108270195001090
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H38 O2 S2'
_chemical_formula_weight         422.69
_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_type_scat_source
;
Cromer & Mann (1968) and Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.77(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.968(2)
_cell_length_b                   7.340(1)
_cell_length_c                   13.539(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    195
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1172.1(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8842
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        'maximum of 1.6'
_diffrn_standards_interval_count 400
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      1.19
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   1.749
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1910
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1910
_reflns_number_total             2211
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            fg1013.cif
_cod_data_source_block           fg1013a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003656
Ethyl Pentaspiro[2.0.2.0.0.2.0.2.0.1]tetradeca-14-ylideneacetate, C~18~H~22~O~2~
Yufit, D. S.; Struchkov, Yu. T.; Kozhushkov, S. I.; De Meijere, A.; Acta Crystallographica Section C 51 (1995) 1325–1327; doi:10.1107/S0108270194013971

data_2003677
_publ_section_title
;
 Ethyl Pentaspiro[2.0.2.0.0.2.0.2.0.1]tetradeca-14-ylideneacetate,
 C~18~H~22~O~2~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1325
_journal_page_last               1327
_journal_paper_doi               10.1107/S0108270194013971
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Ethanol
_chemical_formula_sum            'C18 H22 O2'
_chemical_formula_weight         270.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.685(7)
_cell_length_b                   25.364(9)
_cell_length_c                   7.579(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    143
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      11
_cell_volume                     3015(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2652
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       'Transparent plate'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2272
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2272
_reflns_number_total             2652
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1025.cif
_cod_data_source_block           ka1025a
_cod_database_code               2003677