Chiral Organometallic Triangles with Rh-Rh Bonds. 1. Compounds Prepared from Racemic cis-Rh2(C6H4PPh2)2(OAc)2
F. Albert Cotton; Carlos A. Murillo; Xiaoping Wang; Rongmin Yu; Inorganic Chemistry 43 (2004) 8394–8403; doi:10.1021/ic0492183

data_4312282
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Chiral Organometallic Triangles with Rh-Rh Bonds. 1. Compounds Prepared
 from Racemic cis-Rh2(C6H4PPh2)2(OAc)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8394
_journal_page_last               8403
_journal_paper_doi               10.1021/ic0492183
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'Rh2(PC18H14)2(CH3CN)6, 2(BF4), 0.5(H2O)'
_chemical_formula_sum            'C48 H47 B2 F8 N6 O0.5 P2 Rh2'
_chemical_formula_weight         1157.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(2)
_cell_angle_beta                 119.236(2)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            8
_cell_length_a                   22.212(3)
_cell_length_b                   23.185(3)
_cell_length_c                   22.209(3)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.53
_cell_volume                     9980(2)
_computing_cell_refinement       SANIT
_computing_data_collection       SMART
_computing_data_reduction        SANIT
_computing_molecular_graphics    'SHELXTL(Siemens 1996)'
_computing_publication_material  SIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25681
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                5272
_reflns_number_total             8818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492183si20040616_125921_2.cif
_cod_data_source_block           cmpd1
_cod_original_cell_volume        9981(2)
_cod_original_formula_sum        'C48 H47 B2 F8 N6 O0.50 P2 Rh2'
_cod_database_code               4312282