<i>trans</i>-Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato]dipyridinecobalt(II) hemihydrate
Wang, Yan-Fei; Zou, Hong-Li; Luo, Xu-Jian; Chen, Zhen-Feng; Liang, Hong; Acta Crystallographica Section E 66 (2010) m548–; doi:10.1107/S1600536810013802

data_2225951
_publ_section_title
;
 <i>trans</i>-Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato]dipyridinecobalt(II)
 hemihydrate
;
_journal_coeditor_code           PK2239
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m548
_journal_paper_doi               10.1107/S1600536810013802
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C10 H9 N4 O2 S)2 (C5 H5 N)2], 0.5H2 O'
_chemical_formula_moiety         'C30 H28 Co N10 O4 S2, 0.5(H2 O)'
_chemical_formula_sum            'C30 H29 Co N10 O4.5 S2'
_chemical_formula_weight         724.68
_chemical_name_systematic
;
<i>trans</i>-Bis[4-amino-<i>N</i>-(pyrimidin-2-
yl)benzenesulfonamidato]dipyridinecobalt(II) hemihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.618(4)
_cell_length_b                   11.2407(9)
_cell_length_c                   14.5673(13)
_cell_measurement_reflns_used    11616
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6276.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34520
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0270P)^2^+11.6654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                6038
_reflns_number_total             7188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2239.cif
_cod_data_source_block           I
_cod_original_cell_volume        6276.4(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225951
_cod_database_fobs_code          2225951