Hexakis(dimethyl sulfoxide-κ<i>O</i>)chromium(III) trichloride
Mikhaylichenko, Yuliya M.; Haukka, Matti; Pavlenko, Vadim O.; Fritsky, Igor O.; Iskenderov, Turganbay S.; Acta Crystallographica Section E 64 (2008) m904–; doi:10.1107/S1600536808016784

data_2218662
_publ_section_title
;
 Hexakis(dimethyl sulfoxide-\k<i>O</i>)chromium(III) trichloride
;
_journal_coeditor_code           CV2410
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m904
_journal_paper_doi               10.1107/S1600536808016784
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr (C2 H6 O S)6] Cl3'
_chemical_formula_moiety         'C12 H36 Cr O6 S6 3+ , 3Cl -'
_chemical_formula_sum            'C12 H36 Cl3 Cr O6 S6'
_chemical_formula_weight         627.12
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\kO)chromium(III) trichloride
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.5499(6)
_cell_length_b                   10.5499(6)
_cell_length_c                   21.1370(13)
_cell_measurement_reflns_used    6073
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2037.4(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             981
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0789P)^2^+3.3338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                855
_reflns_number_total             1044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2410.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               2218662
_cod_database_fobs_code          2218662