Crystal structure of dichloridobis(dimethyl <i>N</i>-cyanodithioiminocarbonate)cobalt(II)
Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.; Acta Crystallographica Section E 72 (2016) 66–68; doi:10.1107/S2056989015023439

data_2241441
_publ_section_title
;
 Crystal structure of dichloridobis(dimethyl
 <i>N</i>-cyanodithioiminocarbonate)cobalt(II)
;
_journal_coeditor_code           WM5249
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              66
_journal_page_last               68
_journal_paper_doi               10.1107/S2056989015023439
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Cl2 (C4 H6 N2 S2)2]'
_chemical_formula_moiety         'C8 H12 Cl2 Co N4 S4'
_chemical_formula_sum            'C8 H12 Cl2 Co N4 S4'
_chemical_formula_weight         422.29
_chemical_name_systematic
;
Dichloridobis(dimethyl <i>N</i>-cyanodithioiminocarbonate)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   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.823(3)
_cell_angle_beta                 87.281(4)
_cell_angle_gamma                80.072(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8533(10)
_cell_length_b                   8.8722(10)
_cell_length_c                   11.2487(14)
_cell_measurement_reflns_used    6476
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.33
_cell_volume                     831.51(17)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa X8 APEXII'
_diffrn_measurement_method       'combination of \w and \f-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  0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         1.895
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0454P)^2^+0.4168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3566
_reflns_number_total             4139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5249sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241441.cif.

 Adding full bibliography for 2241441.cif.
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_cod_database_code               2241441
_cod_database_fobs_code          2241441
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.834
_shelx_hkl_checksum              29785
_shelx_res_checksum              69597