Aquabis(2,4'-bipyridine)di(<i>o</i>-sulfobenzimidato)copper(II) at 95K
Naumov, Panče; Jovanovski, Gligor; Ng, Seik Weng; Acta Crystallographica Section E 58 (2002) m16–m17; doi:10.1107/S1600536801020657

data_2200874
_publ_section_title
;
 Aquabis(2,4'-bipyridine)di(<i>o</i>-sulfobenzimidato)copper(II) at 95K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m16
_journal_page_last               m17
_journal_paper_doi               10.1107/S1600536801020657
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C7 H4 N O3 S)2 (C10 H8 N2)2 (H2 O)]'
_chemical_formula_moiety         'C34 H26 Cu N6 O7 S2'
_chemical_formula_sum            'C34 H26 Cu N6 O7 S2'
_chemical_formula_weight         758.27
_chemical_name_systematic
;
Aquabis(2,4'-bipyridine)di(o-sulfobenzimidato)copper(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of SHELXL-97 cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5758(3)
_cell_length_b                   12.2526(2)
_cell_length_c                   11.6563(3)
_cell_measurement_reflns_used    5360
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.78
_cell_volume                     1762.23(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .094
_diffrn_reflns_av_sigmaI/netI    .1371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8924
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .794
_exptl_absorpt_correction_T_max  .9689
_exptl_absorpt_correction_T_min  .8703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             778
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .04
_refine_diff_density_max         .56
_refine_diff_density_min         -.94
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .34(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .95
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0197P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .094
_refine_ls_wR_factor_ref         .104
_reflns_number_gt                3056
_reflns_number_total             4029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6083.cif
_cod_data_source_block           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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200874
_cod_database_fobs_code          2200874