Crystal structure of bis(3,5-dimethylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Suckert, Stefan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 72 (2016) 1824–1826; doi:10.1107/S2056989016018326

data_2241953
_publ_section_title
;
 Crystal structure of
 bis(3,5-dimethylpyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           WM5338
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1824
_journal_page_last               1826
_journal_paper_doi               10.1107/S2056989016018326
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (N C S)2 (C7 H9 N)2 (C H4 O)2]'
_chemical_formula_moiety         'C18 H26 Co N4 O2 S2'
_chemical_formula_sum            'C18 H26 Co N4 O2 S2'
_chemical_formula_weight         453.48
_chemical_name_systematic
Bis(3,5-dimethylpyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>n</i>)cobalt(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.403(5)
_cell_angle_beta                 81.419(5)
_cell_angle_gamma                76.295(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7027(5)
_cell_length_b                   7.8688(5)
_cell_length_c                   9.1970(5)
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.439
_cell_measurement_theta_min      2.240
_cell_volume                     535.48(6)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6258
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             237
_exptl_crystal_size_max          0.1495
_exptl_crystal_size_mid          0.0905
_exptl_crystal_size_min          0.0406
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0503P)^2^+0.2412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2052
_reflns_number_total             2431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5338sup1.cif
_cod_data_source_block           I
_cod_database_code               2241953
_cod_database_fobs_code          2241953
_shelx_hkl_checksum              94884
_shelx_res_checksum              9896