Diaquatetrakis(dimethyl sulfoxide-κ<i>O</i>)cobalt(II) bis[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] dimethyl sulfoxide hexasolvate dihydrate
Rusanova, Julia A.; Dyakonenko, Viktoriya V.; Semenaka, Valentina V.; IUCrData 1 (2016) x161571–; doi:10.1107/S2414314616015716

data_1544273
_publ_section_title
;
 Diaquatetrakis(dimethyl sulfoxide-\k<i>O</i>)cobalt(II)
 bis[diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III)] dimethyl
 sulfoxide hexasolvate dihydrate
;
_journal_coeditor_code           SJ4061
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161571
_journal_paper_doi               10.1107/S2414314616015716
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac
'[Co (C2 H6 O1 S1)4 (H2 O1)2] [Cr (N C S)4 (N H3)2], 6C2 H6 O S, 2H2 O'
_chemical_formula_moiety
'C8 H28 Co O6 S4 2+, 2(C4 H6 Cr N6 S4 -), 6(C2 H6 O S), 2(H2 O)'
_chemical_formula_sum            'C28 H80 Co Cr2 N12 O14 S18'
_chemical_formula_weight         1549.05
_chemical_name_systematic
;
Diaquatetrakis(dimethyl sulfoxide-\k<i>O</i>)cobalt(II)
bis[diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III)]
dimethyl sulfoxide hexasolvate dihydrate
;
_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
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                85.95(2)
_cell_angle_beta                 87.98(2)
_cell_angle_gamma                70.17(2)
_cell_formula_units_Z            1
_cell_length_a                   11.752(3)
_cell_length_b                   12.212(4)
_cell_length_c                   13.257(3)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.50
_cell_volume                     1785.2(9)
_computing_cell_refinement
;
P3 (Siemens, 1991)
;
_computing_data_collection
;
P3 (Siemens, 1991)
;
_computing_data_reduction
;
XDISK in SHELXTL-Plus (Sheldrick, 1992)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6478
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[analytical correction (Katayama 1986) in <i>WinGX</i> (Farrugia,
2012)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             807
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                3459
_reflns_number_total             6138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4061sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1544273.cif.'
_cod_original_cell_volume        1785.3(9)
_cod_database_code               1544273
_cod_database_fobs_code          1544273