Bis[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methanol-κ^2^<i>N</i>^3^,<i>O</i>]bis(thiocyanato-κ<i>N</i>)cobalt(II) methanol solvate
Zhou, Yan-Ling; Liang, Hong; Zeng, Ming-Hua; Acta Crystallographica Section E 66 (2010) m189–; doi:10.1107/S1600536810002114

data_2225111
_publ_section_title
;Bis[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methanol-\k^2^<i>N</i>^3^,<i>O</i>]bis(thiocyanato-\k<i>N</i>)cobalt(II)
 methanol solvate
;
_journal_coeditor_code           SI2239
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_paper_doi               10.1107/S1600536810002114
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (N C S)2 (C9 H10 N2 O)2], C H4 O'
_chemical_formula_moiety         'C20 H20 Co N6 O2 S2, C H4 O'
_chemical_formula_sum            'C21 H24 Co N6 O3 S2'
_chemical_formula_weight         531.53
_chemical_name_systematic
;Bis[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methanol-
\k^2^<i>N</i>^3^,<i>O</i>]bis(thiocyanato-\k<i>N</i>)cobalt(II)
methanol 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                95.579(3)
_cell_angle_beta                 103.388(3)
_cell_angle_gamma                95.179(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5008(13)
_cell_length_b                   10.3470(18)
_cell_length_c                   16.042(3)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.81
_cell_volume                     1197.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8542
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9213
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+1.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3288
_reflns_number_total             4146
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2239.cif
_cod_data_source_block           I
_cod_database_code               2225111
_cod_database_fobs_code          2225111