Ambidentate coordination of dimethyl sulfoxide in rhodium(III) complexes.
Abbasi, Alireza; Skripkin, Mikhail Yu; Eriksson, Lars; Torapava, Natallia; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1111–1118; doi:10.1039/c0dt01026j

data_7014654
_publ_section_title
;
 Ambidentate coordination of dimethyl sulfoxide in rhodium(III)
 complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1111
_journal_page_last               1118
_journal_paper_doi               10.1039/c0dt01026j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C12 H36 O6 Rh S6, 3(C F3 O3 S)'
_chemical_formula_sum            'C15 H36 F9 O15 Rh S9'
_chemical_formula_weight         1018.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.1746(19)
_cell_length_b                   12.1626(8)
_cell_length_c                   11.0466(9)
_cell_measurement_reflns_used    15080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.65
_cell_volume                     3785.4(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'Diamond (Brandenburg, 2001)'
_computing_publication_material  'Platon (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'X-calibur 2 with Sapphire-III CCD detector'
_diffrn_measurement_method       '\w-scans at different \f'
_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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15080
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red (STOE, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       0.0007(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   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3254
_reflns_number_total             4895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0DT01026J.TXT
_cod_data_source_block           rh-6dmso_Istar
_cod_database_code               7014654