LMucko/crystallography-open-database huggingface dataset:
The Crystal Structure of Cucurbitine Perchlorate and the Absolute Configuration of the Cucurbitine Molecule
Fan, Hai-Fu; Lin, Cheng-Chung; Acta Physica Sinica 21 (1965) 253–; doi:

data_5000284
_publ_section_title
;
 The Crystal Structure of Cucurbitine Perchlorate and the Absolute
 Configuration of the Cucurbitine Molecule
;
_journal_issue                   2
_journal_name_full               'Acta Physica Sinica'
_journal_page_first              253
_journal_volume                  21
_journal_year                    1965
_chemical_formula_sum            'C5 H11 Cl N2 O6'
_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                 107.43
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.68
_cell_length_b                   12.78
_cell_length_c                   6.23
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C5 H11 Cl1 N2 O6'
_cod_database_code               5000284
A pentahalogenated monoterpene from the red alga Portieria hornemannii produces a novel cytotoxicity profile against a diverse panel of human tumor cell lines
Fuller, Richard W.; Cardellina, John H.; Kato, Yoko; Brinen, Linda S.; Clardy, Jon; Snader, Kenneth M.; Boyd, Michael R.; Journal of Medicinal Chemistry 35 (1992) 3007–3011; doi:10.1021/jm00094a012

data_5000285
_publ_section_title
;
 A pentahalogenated monoterpene from the red alga Portieria hornemannii
 produces a novel cytotoxicity profile against a diverse panel of human
 tumor cell lines
;
_journal_issue                   16
_journal_name_full               'Journal of Medicinal Chemistry'
_journal_page_first              3007
_journal_page_last               3011
_journal_paper_doi               10.1021/jm00094a012
_journal_volume                  35
_journal_year                    1992
_chemical_formula_sum            'C10 H15 Br2 Cl3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.115(4)
_cell_length_b                   12.456(6)
_cell_length_c                   19.188(10)
_cod_database_code               5000285
A taxane diterpenoid from the heartwood of Taxus wallichiana
Chattopadhyay, Sunil K.; Sharon, Ashoke; Yadav, Umesh; Srivastava, Sachin; Mehta, Vijay K.; Maulik, Prakas R.; Acta Crystallographica Section E 58 (2002) o154–o155; doi:10.1107/S1600536802000910

data_5000286
_publ_section_title
;
 A taxane diterpenoid from the heartwood of Taxus wallichiana
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o154
_journal_page_last               o155
_journal_paper_doi               10.1107/S1600536802000910
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C30 H42.58 O10.29'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.252(2)
_cell_length_b                   16.003(3)
_cell_length_c                   16.801(2)
_cod_duplicate_entry             2200867
_cod_database_code               5000286
Synthesis and identification of two halogenated bipyrroles present in seabird eggs
Gribble, G. W.; Blank, D. H.; Jasinski, J. P.; Chemical Communications  (1999) 2195–2196; doi:10.1039/A906655A

data_5000287
_publ_section_title
;
 Synthesis and identification of two halogenated bipyrroles present in
 seabird eggs
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2195
_journal_page_last               2196
_journal_paper_doi               10.1039/A906655A
_journal_year                    1999
_chemical_formula_sum            'C10 H6 Br4 Cl2 N2'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.438(6)
_cell_length_b                   8.753(6)
_cell_length_c                   13.696(3)
_cod_database_code               5000287
data_5000308
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H23 Cl3 P2 Zr'
_chemical_formula_weight         462.877
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.707(3)
_cell_length_b                   14.459(4)
_cell_length_c                   18.973(5)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    ?
_cell_measurement_theta_max      10.32
_cell_measurement_theta_min      8.6
_cell_volume                     3760.1(17)
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            3429
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_min         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.1714
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1607
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     ?
_refine_ls_number_reflns         ?
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.8311
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                1643
_reflns_number_total             2456
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_formula_sum        'C15 H23 Cl3 P2 Zr1'
_cod_database_code               5000308
data_5000322
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 B Cu2 F5 N4 O4'
_chemical_formula_weight         689.396
_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                105.410(10)
_cell_angle_beta                 110.483(10)
_cell_angle_gamma                102.894(12)
_cell_formula_units_Z            2
_cell_length_a                   12.613(3)
_cell_length_b                   13.380(3)
_cell_length_c                   9.763(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    103.
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1393.8(5)
_diffrn_ambient_temperature      20.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6407
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0328
_diffrn_reflns_theta_min         3.00584
_diffrn_standards_decay_%        5.1
_diffrn_standards_interval_count 500
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.6
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.02
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000016(19)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.9453
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         3542
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.215
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.05
_reflns_number_gt                3183
_reflns_number_total             4906
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_formula_sum        'C26 H24 B1 Cu2 F5 N4 O4'
_cod_database_code               5000322
data_5000323
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Cl6 Fe3 N4 O4'
_chemical_formula_weight         901.853
_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                96.77(3)
_cell_angle_beta                 99.45(3)
_cell_angle_gamma                81.16(2)
_cell_formula_units_Z            2
_cell_length_a                   14.099(7)
_cell_length_b                   18.510(8)
_cell_length_c                   7.108(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    101.
_cell_measurement_theta_max      10.42
_cell_measurement_theta_min      9.67
_cell_volume                     1800.0(14)
_diffrn_ambient_temperature      101.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            6894
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_min         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.6784
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            orange/brown
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             910
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .04
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000013(6)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.4145
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         ?
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.1181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                4233
_reflns_number_total             6347
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_database_code               5000323
data_5000326
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H140 Fe8 N4 O42'
_chemical_formula_weight         2372.86
_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                 92.944(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.393(6)
_cell_length_b                   26.517(6)
_cell_length_c                   17.046(4)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    101.
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      9.6
_cell_volume                     11462(5)
_diffrn_ambient_temperature      101.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.176
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16490
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9983
_diffrn_reflns_theta_min         3.07271
_diffrn_standards_decay_%        8.3
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'approximate cube'
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.46
_refine_diff_density_min         -2.58
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.000000009(12)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.5249
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4616
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.1695
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                3436
_reflns_number_total             10085
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000326
data_5000327
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H94 Cl12 Fe6 N8 O26'
_chemical_formula_weight         2224.07
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.212(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.162(3)
_cell_length_b                   25.243(5)
_cell_length_c                   14.556(3)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    154.
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      9.59
_cell_volume                     4687.9(15)
_diffrn_ambient_temperature      154.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.124
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8837
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0179
_diffrn_reflns_theta_min         3.04509
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.1
_refine_diff_density_min         -1.06
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000024(4)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.6608
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         4835
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.0609
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                4032
_reflns_number_total             8253
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000327
data_5000341
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 Cu N10 O6'
_chemical_formula_weight         575.947
_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                104.47(3)
_cell_angle_beta                 103.31(3)
_cell_angle_gamma                109.22(2)
_cell_formula_units_Z            1
_cell_length_a                   8.897(4)
_cell_length_b                   10.178(5)
_cell_length_c                   6.833(3)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    105
_cell_measurement_theta_max      11.39
_cell_measurement_theta_min      9.63
_cell_volume                     531.7(5)
_diffrn_ambient_temperature      105
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1930
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0026
_diffrn_reflns_theta_min         3.25697
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.0971
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             291
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0000022(4)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.5076
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1412
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0405
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                1489
_reflns_number_total             1872
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_formula_sum        'C22 H12 Cu1 N10 O6'
_cod_database_code               5000341