Diaquabis[<i>N</i>-(pyridin-4-yl)isonicotinamide-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)cobalt(II)
Uebler, Jacob W.; LaDuca, Robert L.; Acta Crystallographica Section E 68 (2012) m867–; doi:10.1107/S1600536812024105

data_2235452
_publ_section_title
;
 Diaquabis[<i>N</i>-(pyridin-4-yl)isonicotinamide-\k<i>N</i>]bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           HB6817
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m867
_journal_paper_doi               10.1107/S1600536812024105
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N C S)2 (C11 H9 N3 O)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H22 Co N8 O4 S2'
_chemical_formula_sum            'C24 H22 Co N8 O4 S2'
_chemical_formula_weight         609.55
_chemical_name_systematic
;
Diaquabis[<i>N</i>-(pyridin-4-yl)isonicotinamide-
\k<i>N</i>]bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_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                81.4330(10)
_cell_angle_beta                 76.3430(10)
_cell_angle_gamma                71.6970(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0651(4)
_cell_length_b                   9.3943(5)
_cell_length_c                   10.5943(6)
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.29
_cell_volume                     646.58(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            10537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             313
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0374P)^2^+0.6702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                2224
_reflns_number_total             2348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6817.cif
_cod_data_source_block           I
_cod_database_code               2235452
_cod_database_fobs_code          2235452