Synthesis, Characterization, and Reactivity of Arene-Stabilized Rhodium Complexes
O’Connor, Abby R.; Kaminsky, Werner; Heinekey, D. Michael; Goldberg, Karen I.; Organometallics 30 (2011) 2105–; doi:10.1021/om1009473

data_4063793
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Arene-Stabilized Rhodium
 Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2105
_journal_paper_doi               10.1021/om1009473
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H45 P Rh, C32 H12 B F24, 2(C H2 Cl2) '
_chemical_formula_sum            'C66 H61 B Cl4 F24 P Rh'
_chemical_formula_weight         1596.64
_chemical_name_common            IIIA0231
_chemical_name_systematic
;
 IIIA0231
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-04-14T12:45:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.957(2)
_cell_angle_beta                 94.770(2)
_cell_angle_gamma                95.252(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1012(5)
_cell_length_b                   13.1289(5)
_cell_length_c                   20.0938(8)
_cell_measurement_reflns_used    347
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3348.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12066
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut Block'
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.559
_refine_diff_density_min         -6.018
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.148
_refine_ls_R_factor_gt           0.135
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1861P)^2^+114.6927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3351
_refine_ls_wR_factor_ref         0.3462
_reflns_number_gt                10358
_reflns_number_total             12066
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om1009473_si_002.cif
_cod_data_source_block           twin4
_cod_database_code               4063793