<i>catena</i>-Poly[[diaquabis(thiocyanato-κ<i>N</i>)cobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 4,4'-bipyridine solvate]
Yao, Rufu; Wang, Dong E.; Acta Crystallographica Section E 65 (2009) m813–; doi:10.1107/S1600536809023265

data_2222386
_publ_section_title
;<i>catena</i>-Poly[[diaquabis(thiocyanato-\k<i>N</i>)cobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 4,4'-bipyridine solvate]
;
_journal_coeditor_code           KP2215
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m813
_journal_paper_doi               10.1107/S1600536809023265
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (N C S)2 (C10 H8 N2) (H2 O)2], C10 H8 N2'
_chemical_formula_moiety         'C12 H12 Co N4 O2 S2, C10 H8 N2'
_chemical_formula_sum            'C22 H20 Co N6 O2 S2'
_chemical_formula_weight         523.51
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquabis(thiocyanato-\k<i>N</i>)cobalt(II)]-\m-4,4'-
bipyridine-\k^2^<i>N</i>:<i>N</i>'] 4,4'-bipyridine solvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.770(2)
_cell_angle_beta                 103.978(2)
_cell_angle_gamma                97.038(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4433(11)
_cell_length_b                   9.0147(11)
_cell_length_c                   10.1114(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.981
_cell_volume                     612.66(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \ws'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3522
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             269
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0744P)^2^+0.3257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2191
_reflns_number_total             2359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2215.cif
_cod_data_source_block           I
_cod_database_code               2222386
_cod_database_fobs_code          2222386