μ-Oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^:κ^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(η^5^-pentamethylcyclopentadienyl)(trifluoromethanesulfonato-κ<i>O</i>)rhodium(III)]
Govindaswamy, Padavattan; Süss-Fink, Georg; Therrien, Bruno; Acta Crystallographica Section E 63 (2007) m2046–m2046; doi:10.1107/S1600536807031790

data_2214617
_publ_section_title
\m-Oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^:\k^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(\h^5^-pentamethylcyclopentadienyl)(trifluoromethanesulfonato-\k<i>O</i>)rhodium(III)]
_journal_coeditor_code           DN2210
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2046
_journal_page_last               m2046
_journal_paper_doi               10.1107/S1600536807031790
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh (C F3 O3 S)2 (C10 H15)2 (C2 O4)]'
_chemical_formula_moiety         'C24 H30 F6 O10 Rh2 S2'
_chemical_formula_sum            'C24 H30 F6 O10 Rh2 S2'
_chemical_formula_weight         862.42
_chemical_name_systematic
;
\m-Oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^:\k^2^<i>O</i>^1'^,<i>O</i>^2'^-\
bis[(\h^5^-pentamethylcyclopentadienyl)(trifluoromethanesulfonato-\
\k<i>O</i>)rhodium(III)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            20
_cell_length_a                   14.5462(5)
_cell_length_b                   25.5247(9)
_cell_length_c                   41.5719(12)
_cell_measurement_reflns_used    54500
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.40
_cell_volume                     15435.1(9)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            96861
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8600
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0751
_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^)+(0.093P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                9348
_reflns_number_total             13761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2210.cif
_cod_data_source_block           I
_cod_database_code               2214617
_cod_database_fobs_code          2214617