<i>mer</i>-Trichloridotris(dimethyl sulfide-<i>{κ</i>S})rhodium(III)
Abbasi, Alireza; Habibian, Maryam; Sandström, Magnus; Acta Crystallographica Section E 63 (2007) m1904–m1904; doi:10.1107/S1600536807027912

data_2214350
_publ_section_title
;
 <i>mer</i>-Trichloridotris(dimethyl sulfide-<i>{\k</i>S})rhodium(III)
;
_journal_coeditor_code           NG2277
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1904
_journal_page_last               m1904
_journal_paper_doi               10.1107/S1600536807027912
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh Cl3 (C2 H6 S)3]'
_chemical_formula_moiety         'C6 H18 Cl3 Rh S3'
_chemical_formula_sum            'C6 H18 Cl3 Rh S3'
_chemical_formula_weight         395.64
_chemical_name_systematic
;
<i>mer</i>-Trichloridotris(dimethyl sulfide-<i>\kS</i>)rhodium(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9835(10)
_cell_length_b                   13.312(2)
_cell_length_c                   13.6450(18)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.14
_cell_volume                     1450.1(3)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'Area detector, \f oscillation'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7089
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.244
_refine_ls_abs_structure_details 'Flack (1983), with 1283 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0163P)^2^+0.5475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                2965
_reflns_number_total             3037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2277.cif
_cod_data_source_block           I
_cod_database_code               2214350
_cod_database_fobs_code          2214350