An Unprecedented Dinuclear Alkylrhodium(III) Complex Built up by Two 14-Electron [RhCl2(alkyl)(PR3)] Units
Giuseppe Canepa; Carsten D. Brandt; Helmut Werner; Journal of the American Chemical Society 124 (2002) 9666–9667; doi:10.1021/ja020560t

data_4115043
_publ_contact_author
;
        Prof. Dr. Helmut Werner
        Institut f\"ur Anorganische Chemie
        Universit\"at W\"urzburg
        Am Hubland
        D-97074 W\"urzburg
        Deutschland
;
_publ_contact_author_email       helmut.werner@mail.uni-wuerzburg.de
_publ_contact_author_fax         '049 931 888 4605'
_publ_contact_author_phone       '049 931 888 5261'
_publ_section_title
;
 An Unprecedented Dinuclear Alkylrhodium(III) Complex Built up by Two
 14-Electron [RhCl2(alkyl)(PR3)] Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9666
_journal_page_last               9667
_journal_paper_doi               10.1021/ja020560t
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C40 H72 Cl4 P2 Rh2'
_chemical_formula_weight         962.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.7580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0093(6)
_cell_length_b                   15.4273(9)
_cell_length_c                   14.0090(8)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.365
_cell_measurement_theta_min      4.855
_cell_volume                     2160.7(2)
_computing_cell_refinement       'SAINT-NT V6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V6.0'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28637
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0334P)^2^+2.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                4084
_reflns_number_total             4412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020560t_s2.cif
_cod_data_source_block           gc4cb
_cod_database_code               4115043