LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2001) –; doi:

data_4000066
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C24 H16 N2 O4 S2 Zn'
_chemical_formula_weight         525.88
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c 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            4
_cell_length_a                   17.1501(15)
_cell_length_b                   9.9657(9)
_cell_length_c                   12.1082(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2069.4(3)
_diffrn_ambient_temperature      173(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  0.1492
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10343
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1036
_reflns_number_total             1837
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               4000066
; Chemistry of Materials  (2001) –; doi:

data_4000105
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'B Fe H5 N O9 P2'
_chemical_formula_weight         291.65
_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                 102.049(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3698(11)
_cell_length_b                   8.3092(15)
_cell_length_c                   9.6800(10)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     737.04(18)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11236
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1761
_reflns_number_total             2849
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H5 B Fe N O9 P2'
_cod_database_code               4000105
; Chemistry of Materials  (2002) –; doi:10.1021/cm010808y

data_4000125
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010808y
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cl4 Co0.05 Fe0.95 S12'
_chemical_formula_weight         762.78
_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
_cell_angle_beta                 118.94(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.08(2)
_cell_length_b                   5.838(9)
_cell_length_c                   22.46(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      12.6
_cell_volume                     2762(5)
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00613
_diffrn_orient_matrix_UB_12      -0.05875
_diffrn_orient_matrix_UB_13      0.03826
_diffrn_orient_matrix_UB_21      0.04705
_diffrn_orient_matrix_UB_22      -0.01128
_diffrn_orient_matrix_UB_23      0.02945
_diffrn_orient_matrix_UB_31      0.00109
_diffrn_orient_matrix_UB_32      0.16053
_diffrn_orient_matrix_UB_33      0.01606
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.25903
_diffrn_reflns_av_sigmaI/netI    0.230
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4496
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0.97
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528.20
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_reflns_number_gt                947
_reflns_number_total             4394
_reflns_threshold_expression     I>4.00\s(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H12 Cl4 Co0.05 Fe0.95 S12 '
_cod_database_code               4000125
; Chemistry of Materials  (2002) –; doi:10.1021/cm010808y

data_4000126
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010808y
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cl4 Co0.3 Ga0.7 S12'
_chemical_formula_weight         773.26
_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
_cell_angle_beta                 119
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.163(4)
_cell_length_b                   5.841(2)
_cell_length_c                   22.577(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.5
_cell_volume                     2779.5(9)
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04693
_diffrn_orient_matrix_UB_12      -0.01694
_diffrn_orient_matrix_UB_13      0.01981
_diffrn_orient_matrix_UB_21      0.00538
_diffrn_orient_matrix_UB_22      0.01021
_diffrn_orient_matrix_UB_23      0.04674
_diffrn_orient_matrix_UB_31      -0.00436
_diffrn_orient_matrix_UB_32      -0.17007
_diffrn_orient_matrix_UB_33      0.00084
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.10627
_diffrn_reflns_av_sigmaI/netI    0.390
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4527
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        -4.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             771.60
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_reflns_number_gt                830
_reflns_number_total             4425
_reflns_threshold_expression     I>3.00\s(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H12 Cl4 Co0.30 Ga0.70 S12 '
_cod_database_code               4000126
; Chemistry of Materials  (2002) –; doi:10.1021/cm010808y

data_4000127
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010808y
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cl4 Co0.4 Fe0.6 S12'
_chemical_formula_weight         763.86
_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
_cell_angle_beta                 118.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.073(6)
_cell_length_b                   5.847(7)
_cell_length_c                   22.45(1)
_cell_measurement_reflns_used    7
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.8
_cell_volume                     2765(3)
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.03689
_diffrn_orient_matrix_UB_12      0.00104
_diffrn_orient_matrix_UB_13      0.00889
_diffrn_orient_matrix_UB_21      -0.02898
_diffrn_orient_matrix_UB_22      0.04002
_diffrn_orient_matrix_UB_23      -0.04874
_diffrn_orient_matrix_UB_31      -0.00718
_diffrn_orient_matrix_UB_32      -0.16623
_diffrn_orient_matrix_UB_33      -0.01162
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.12902
_diffrn_reflns_av_sigmaI/netI    0.415
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4509
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1529.60
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_reflns_number_gt                741
_reflns_number_total             4407
_reflns_threshold_expression     I>3.00\s(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H12 Cl4 Co0.40 Fe0.60 S12 '
_cod_database_code               4000127
; Chemistry of Materials  (2002) –; doi:10.1021/cm010808y

data_4000128
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010808y
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cl4 Co0.9 Mn0.1 S12'
_chemical_formula_weight         765.31
_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
_cell_angle_beta                 119.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.32(1)
_cell_length_b                   5.837(2)
_cell_length_c                   22.576(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.1
_cell_measurement_theta_min      7.6
_cell_volume                     2777(2)
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.01517
_diffrn_orient_matrix_UB_12      0.14599
_diffrn_orient_matrix_UB_13      0.01017
_diffrn_orient_matrix_UB_21      -0.04485
_diffrn_orient_matrix_UB_22      -0.04419
_diffrn_orient_matrix_UB_23      -0.03300
_diffrn_orient_matrix_UB_31      -0.00306
_diffrn_orient_matrix_UB_32      -0.07797
_diffrn_orient_matrix_UB_33      0.03769
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.12323
_diffrn_reflns_av_sigmaI/netI    0.426
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4522
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1531.20
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_reflns_number_gt                595
_reflns_number_total             4420
_reflns_threshold_expression     I>4.00\s(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H12 Cl4 Co0.90 Mn0.10 S12 '
_cod_database_code               4000128
Heterotriangulenes-Structure and Properties
; Chemistry of Materials  (2002) –; doi:10.1021/cm010929y

data_4000131
_publ_section_title
;
Heterotriangulenes-Structure and Properties
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010929y
_journal_year                    2002
_chemical_formula_moiety         'C21 H9 N O3 '
_chemical_formula_sum            'C21 H9 N O3'
_chemical_formula_weight         323.307
_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                 92.202(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8947(3)
_cell_length_b                   18.039(2)
_cell_length_c                   19.303(2)
_cell_measurement_reflns_used    1268
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.980
_cell_measurement_theta_min      4.076
_cell_volume                     1355.2(2)
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_number            2467
_diffrn_reflns_theta_max         19.95
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0994P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                767
_reflns_number_total             1245
_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      'P 21/n'
_cod_original_formula_sum        'C21 H9 N O3 '
_cod_database_code               4000131
; Chemistry of Materials  (2002) –; doi:10.1021/cm010929y

data_4000132
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010929y
_journal_year                    2002
_chemical_formula_moiety         'C20 H11 N O2 '
_chemical_formula_sum            'C20 H11 N O2'
_chemical_formula_weight         297.313
_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                 91.337(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2322(2)
_cell_length_b                   13.5080(4)
_cell_length_c                   10.7647(3)
_cell_measurement_reflns_used    1542
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_volume                     1342.08(6)
_diffrn_radiation_type           ' MoK\a'
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_number            2795
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0621P)^2^+0.3891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                1371
_reflns_number_total             1524
_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_original_formula_sum        'C20 H11 N O2 '
_cod_database_code               4000132