Tetraaquabis(pyridine-κ<i>N</i>)cobalt(II) bis[4-amino-<i>N</i>-(6-chloropyridazin-3-yl)benzenesulfonamidate]
Li, Nan; Zou, Hong-Li; Song, Xiao-Yan; Liu, Yan-Cheng; Chen, Zhen-Feng; Acta Crystallographica Section E 65 (2009) m1666–; doi:10.1107/S1600536809049599

data_2224393
_publ_section_title
;
 Tetraaquabis(pyridine-\k<i>N</i>)cobalt(II)
 bis[4-amino-<i>N</i>-(6-chloropyridazin-3-yl)benzenesulfonamidate]
;
_journal_coeditor_code           PK2211
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1666
_journal_paper_doi               10.1107/S1600536809049599
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C5 H5 N)2 (H2 O)4] (C10 H8 Cl N4 O2 S)2'
_chemical_formula_moiety         'C10 H18 Co N2 O4 2+, 2(C10 H8 Cl N4 O2 S -)'
_chemical_formula_sum            'C30 H34 Cl2 Co N10 O8 S2'
_chemical_formula_weight         856.62
_chemical_name_systematic
;
Tetraaquabis(pyridine-\k<i>N</i>)cobalt(II)
bis[4-amino-<i>N</i>-(6-chloropyridazin-3-yl)benzenesulfonamidate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.694(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5897(12)
_cell_length_b                   25.807(3)
_cell_length_c                   8.5338(12)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1852.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20359
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0291P)^2^+1.7941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3331
_reflns_number_total             4226
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2211.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224393
_cod_database_fobs_code          2224393