Tetraaquabis(4,4'-bipyridine)cobalt(II) 2-aminonaphthalene-1-sulfonate hexahydrate
Ming-Jie Wu; Pei-Xia Dai; Xiu-Guang Wang; En-Cui Yang; Xiao-Jun Zhao; Acta Crystallographica Section E 63 (2007) m2413–m2413; doi:10.1107/S1600536807040913

data_2215273
_publ_section_title
;
 Tetraaquabis(4,4'-bipyridine)cobalt(II) 2-aminonaphthalene-1-sulfonate
 hexahydrate
;
_journal_coeditor_code           SJ2334
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2413
_journal_page_last               m2413
_journal_paper_doi               10.1107/S1600536807040913
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C10 H8 N2)2 (H2 O)4] (C10 H8 N O3 S)2 , 6H2 O'
_chemical_formula_moiety
'C20 H24 Co N4 O4 2+ , 2C10 H8 N O3 S - , 6H2 O'
_chemical_formula_sum            'C40 H52 Co N6 O16 S2'
_chemical_formula_weight         995.93
_chemical_name_systematic
;
Tetraaquabis(4,4'-bipyridine)cobalt(II) 2-aminonaphthalene-1-sulfonate
hexahydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4737(14)
_cell_length_b                   18.358(2)
_cell_length_c                   10.9196(13)
_cell_measurement_reflns_used    3808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.33
_cell_volume                     2281.7(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material
;
SHELXTL and DIAMOND (Brandenburg & Berndt, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12190
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0583P)^2^+1.0964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3270
_reflns_number_total             4021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2334.cif
_cod_data_source_block           I
_cod_original_cell_volume        2281.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215273
_cod_database_fobs_code          2215273