Chiral Organometallic Triangles with Rh-Rh Bonds. 2. Compounds Prepared from Enantiopure cis-Rh2(C6H4PPh2)2(OAc)2(HOAc)2 and Their Catalytic Potentials
F. Albert Cotton; Carlos A. Murillo; Salah E. Stiriba; Xiaoping Wang; Rongmin Yu; Inorganic Chemistry 44 (2005) 8223–8233; doi:10.1021/ic051282c

data_4310013
_publ_section_title
;
Chiral Organometallic Triangles with Rh-Rh Bonds. 2. Compounds Prepared
from Enantiopure cis-Rh2(C6H4PPh2)2(OAc)2(HOAc)2 and Their Catalytic
Potentials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8223
_journal_page_last               8233
_journal_paper_doi               10.1021/ic051282c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C285 H245.5 Cl8 N9.5 O29.5 P12 Rh12'
_chemical_formula_weight         6165.57
_chemical_name_common
;
{S,S,S-[Rh6(Ph2P(C6H4))6(C2O4)3Py5MeOH]}
{S,S,S-[Rh6(Ph2P(C6H4))6(C2O4)3Py4.5MeOH1.5]},
4(CH2Cl2),3.0MeOH 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.0480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4000(5)
_cell_length_b                   53.8819(19)
_cell_length_c                   18.2036(6)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.20
_cell_volume                     13143.3(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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      173(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72169
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3155
_refine_ls_number_reflns         38399
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0453P)^2^+10.4041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                35170
_reflns_number_total             38399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051282csi20050729_010330_10.cif
_cod_data_source_block           SSS-Rh6(C6H4PPh2)6(O2CCO2)3(py)4.75(CH3OH)1.25
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C285 H245.50 Cl8 N9.50 O29.50 P12 Rh12'
_cod_database_code               4310013