Bis[6-(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>]cobalt(II) dihydrate
Han, Liying; Sun, Dajun; Acta Crystallographica Section E 68 (2012) m74–; doi:10.1107/S1600536811053700

data_2233199
_publ_section_title
;
 Bis[6-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>]cobalt(II)
 dihydrate
;
_journal_coeditor_code           HY2495
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m74
_journal_paper_doi               10.1107/S1600536811053700
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C13 H8 N3 O2)2], 2H2 O'
_chemical_formula_moiety         'C26 H16 Co N6 O4, 2(H2 O)'
_chemical_formula_sum            'C26 H20 Co N6 O6'
_chemical_formula_weight         571.41
_chemical_name_systematic
;
Bis[6-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)pyridine-2-carboxylato-
\k^2^<i>N</i>,<i>O</i>]cobalt(II) dihydrate
;
_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                 111.4530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8602(5)
_cell_length_b                   20.3681(11)
_cell_length_c                   13.1069(7)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      0.99
_cell_volume                     2449.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13443
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0767P)^2^+2.8721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3864
_reflns_number_total             4827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2495.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233199
_cod_database_fobs_code          2233199