Crystal structure of hexakis(dimethyl sulfoxide-κ<i>O</i>)cobalt(II) bis[trichlorido(quinoline-κ<i>N</i>)cobaltate(II)]
Brescia, Tyler K.; Mulosmani, Kaltrina; Gulati, Shivani; Athanasopoulos, Demosthenes; Upmacis, Rita K.; Acta Crystallographica Section E 74 (2018) 309–312; doi:10.1107/S2056989018001652

data_2242375
_publ_section_title
;
 Crystal structure of hexakis(dimethyl sulfoxide-\k<i>O</i>)cobalt(II)
 bis[trichlorido(quinoline-\k<i>N</i>)cobaltate(II)]
;
_journal_coeditor_code           LH5868
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              309
_journal_page_last               312
_journal_paper_doi               10.1107/S2056989018001652
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co (C2 H6 O1 S1)6] [Co Cl3 (C9 H7 N)]2'
_chemical_formula_moiety         'C12 H36 Co O6 S6 2+, 2(C9 H7 Cl3 Co N -)'
_chemical_formula_sum            'C30 H50 Cl6 Co3 N2 O6 S6'
_chemical_formula_weight         1116.57
_chemical_name_systematic
;Hexakis(dimethyl sulfoxide-\k<i>O</i>)cobalt(II)
bis[trichlorido(quinoline-\k<i>N</i>)cobaltate(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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.767(2)
_cell_angle_beta                 82.776(2)
_cell_angle_gamma                87.183(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3182(13)
_cell_length_b                   9.6130(15)
_cell_length_c                   15.595(2)
_cell_measurement_reflns_used    7471
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.36
_cell_volume                     1223.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19375
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         1.329
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       Block
_exptl_crystal_F_000             571
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0457P)^2^+0.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                4839
_reflns_number_total             7447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5868sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1223.7(3)
_cod_database_code               2242375
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.923
_shelx_hkl_checksum              79273
_shelx_res_checksum              61027
_cod_database_fobs_code 2242375