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_4312281
_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
'Rh6(PC18H14)6(C3H7NO)6(C8H4O4)3, 6.5(C3H7NO), 0.5(H2O)'
_chemical_formula_sum            'C169.5 H184.5 N12.5 O25 P6 Rh6'
_chemical_formula_weight         3600.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2485(12)
_cell_length_b                   26.5385(17)
_cell_length_c                   37.635(2)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.20
_cell_volume                     17941.6(19)
_computing_cell_refinement       SANIT
_computing_data_collection       SMART
_computing_data_reduction        SANIT
_computing_molecular_graphics    'SHELXTL(Siemens 1996)'
_computing_publication_material  CIFTAB
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74202
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1713
_refine_ls_number_reflns         23452
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+219.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                16312
_reflns_number_total             23452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492183si20040616_125921_1.cif
_cod_data_source_block           cmpd3
_cod_original_cell_volume        17941(2)
_cod_original_formula_sum        'C169.50 H184.50 N12.50 O25 P6 Rh6'
_cod_database_code               4312281