A Dinuclear Complex of the Thiopurine Drug Azathioprine: [Cu~2~Cl~4~(μ-azathioprine)~2~].4DMF
Zhu, Fu-Chun; Schmalle, Helmut W.; Dubler, Erich; Acta Crystallographica Section C 54 (1998) 773–776; doi:10.1107/S0108270197019203

data_2007353
_publ_section_title
;
 A Dinuclear Complex of the Thiopurine Drug Azathioprine:
 [Cu~2~Cl~4~(\m-azathioprine)~2~].4DMF
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              773
_journal_page_last               776
_journal_paper_doi               10.1107/S0108270197019203
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 Cl4 (C9 H7 N7 O2 S)2] , 4C3 H7 NO'
_chemical_formula_moiety         'C9 H7 Cu1 Cl2 N7 O2 S1,2(C3 H7 N1 O1)'
_chemical_formula_sum            'C15 H21 Cl2 Cu N9 O4 S'
_chemical_formula_weight         1115.82
_chemical_name_systematic
;
 Bis(\m-azathioprine-N3,N9)tetrachlorocopper(II) dimethylformamide solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.739(2)
_cell_length_b                   10.092(2)
_cell_length_c                   20.652(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      10.8
_cell_measurement_theta_min      5.3
_cell_volume                     2412.9(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scan'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.2345
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4885
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .480
_refine_diff_density_min         -.477
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.223
_refine_ls_hydrogen_treatment    'H atoms riding (see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.223
_refine_ls_R_factor_all          0.2391
_refine_ls_R_factor_obs          .0769
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.7303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_obs         .1235
_reflns_number_observed          2003
_reflns_number_total             4745
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1050.cif
_cod_data_source_block           cuclaz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.7303P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.7303P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H21 Cl2 Cu N9 O4 S1'
_cod_database_code               2007353
_cod_database_fobs_code          2007353