Bis[tetrakis(pyridin-2-yl)methane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II) tetrakis(thiocyanato-κ<i>N</i>)cobaltate(II) methanol monosolvate
Tsunezumi, Yuya; Matsumoto, Kouzou; Hayami, Shinya; Fuyuhiro, Akira; Kawata, Satoshi; Acta Crystallographica Section E 70 (2014) m96–m97; doi:10.1107/S160053681400289X

data_2239446
_publ_section_title
;
 Bis[tetrakis(pyridin-2-yl)methane-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II)
 tetrakis(thiocyanato-\k<i>N</i>)cobaltate(II) methanol monosolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m96
_journal_page_last               m97
_journal_paper_doi               10.1107/S160053681400289X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C21 H16 N4)2] [Co (N C S)4], C H4 O'
_chemical_formula_moiety         'C42 H32 Co N8 2+, C4 Co N4 S4 2-, C H4 O'
_chemical_formula_sum            'C47 H32 Co2 N12 O S4'
_chemical_formula_weight         1026.96
_chemical_name_systematic
;
Bis[tetrakis(pyridin-2-yl)methane-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II)
tetrakis(thiocyanato-\k<i>N</i>)cobaltate(II) methanol monosolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.480(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.903(3)
_cell_length_b                   21.732(6)
_cell_length_c                   12.335(4)
_cell_measurement_reflns_used    7489
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     2263.5(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo-Ka
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35095
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.350
_refine_ls_abs_structure_details 'Flack (1983), 5024 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     4
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                9357
_reflns_number_total             10355
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            pk2517sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2263.4(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239446
_cod_database_fobs_code          2239446