<i>trans</i>-Tetraaquabis[1,3-bis(4-pyridyl)propane-κ<i>N</i>]cobalt(II) biphenyl-4,4'-disulfonate monohydrate
Liu, Guang-Xiang; Xu, Xu-Yong; Acta Crystallographica Section E 67 (2011) m651–m652; doi:10.1107/S1600536811015819

data_2230140
_publ_section_title
;
 <i>trans</i>-Tetraaquabis[1,3-bis(4-pyridyl)propane-\k<i>N</i>]cobalt(II)
 biphenyl-4,4'-disulfonate monohydrate
;
_journal_coeditor_code           RZ2587
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m651
_journal_page_last               m652
_journal_paper_doi               10.1107/S1600536811015819
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co (C13 H14 N2)2 (H2 O)4] (C12 H8 O6 S2), H2 O'
_chemical_formula_moiety         'C26 H36 Co N4 O4 2+, C12 H8 O6 S2 2-, H2 O'
_chemical_formula_sum            'C38 H46 Co N4 O11 S2'
_chemical_formula_weight         857.84
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis[1,3-bis(4-pyridyl)propane-\k<i>N</i>]cobalt(II)
biphenyl-4,4'-disulfonate monohydrate
;
_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                 113.959(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.555(3)
_cell_length_b                   18.983(3)
_cell_length_c                   14.725(3)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.63
_cell_volume                     3973.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10176
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0658
_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^)+(0.0615P)^2^+4.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3035
_reflns_number_total             3683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2587.cif
_cod_data_source_block           I
_cod_original_cell_volume        3973.3(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230140
_cod_database_fobs_code          2230140