Crystal structure of bis(4-benzoylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 73 (2017) 616–619; doi:10.1107/S2056989017004765

data_2242262
_publ_section_title
;
 Crystal structure of
 bis(4-benzoylpyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           WM5377
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              616
_journal_page_last               619
_journal_paper_doi               10.1107/S2056989017004765
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          ' [Co (N C S)2 (C12 H9 N O)2 (C H4 O)2]'
_chemical_formula_moiety         'C28 H26 Co N4 O4 S2'
_chemical_formula_sum            'C28 H26 Co N4 O4 S2'
_chemical_formula_weight         605.58
_chemical_name_systematic
;
bis(methanol-\k<i>O</i>)bis(4-benzoylpyridine-\k<i>N</i>)bis(thiocyanato-\
\k<i>N</i>)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.404(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0367(10)
_cell_length_b                   7.2497(4)
_cell_length_c                   16.1396(13)
_cell_measurement_reflns_used    13065
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.007
_cell_measurement_theta_min      2.531
_cell_volume                     1404.22(18)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13065
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.007
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.943
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                2571
_reflns_number_total             3054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5377sup1.cif
_cod_data_source_block           I
_cod_database_code               2242262
_cod_database_fobs_code          2242262
_shelx_hkl_checksum              82104
_shelx_res_checksum              70589