<i>cis</i>-Dichloridotetrakis(dimethyl sulfoxide-κ<i>O</i>)chromium(III) chloride dimethyl sulfoxide monosolvate
Al-Najjar, Nada A.; Al-Sudani, Abdul-Razak H.; Shanshal, Muthana A.; Mousa, Falih H.; Kariuki, Benson M.; Acta Crystallographica Section E 69 (2013) m395–m396; doi:10.1107/S160053681301622X

data_2238281
_publ_section_title
;
 <i>cis</i>-Dichloridotetrakis(dimethyl sulfoxide-\k<i>O</i>)chromium(III)
 chloride dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           WM2748
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m395
_journal_page_last               m396
_journal_paper_doi               10.1107/S160053681301622X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cr Cl2 (C2 H6 O1 S1)4] Cl, C2 H6 O S'
_chemical_formula_moiety         'C8 H24 Cl2 Cr O4 S4 +, Cl -, C2 H6 O S'
_chemical_formula_sum            'C10 H30 Cl3 Cr O5 S5'
_chemical_formula_weight         548.99
_chemical_name_systematic
;
<i>cis</i>-Dichloridotetrakis(dimethyl sulfoxide-\k<i>O</i>)chromium(III)
chloride dimethyl sulfoxide monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.501(2)
_cell_angle_beta                 109.0070(10)
_cell_angle_gamma                98.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4521(2)
_cell_length_b                   11.0048(3)
_cell_length_c                   12.9761(2)
_cell_measurement_reflns_used    4673
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.71
_cell_volume                     1223.62(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and
<i>ACD/Chemsketch</i> (Advanced Chemistry Development, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8105
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7899
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.781
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+2.3503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                4673
_reflns_number_total             5946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2748.cif
_cod_data_source_block           I
_cod_database_code               2238281
_cod_database_fobs_code          2238281