Diversity of Metal-Ligand Interactions in Halide (X = I, Br, Cl, F) and Halide-Free Ambiphilic Ligand Rhodium Complexes
Bradley E. Cowie; David J. H. Emslie; Hilary A. Jenkins; James F. Britten; Inorganic Chemistry 49 (2010) 4060–4072; doi:10.1021/ic902109p

data_4315449
_publ_contact_author_address
;
Department of Chemistry
McMaster University
Hamilton
Ontario, Canada
;
_publ_contact_author_email       emslied@mcmaster.ca
_publ_contact_author_fax         1(905)5259140
_publ_contact_author_name        'David Emslie'
_publ_contact_author_phone       1(905)5222509
_publ_section_title
;
 Diversity of Metal-Ligand Interactions in Halide (X = I, Br, Cl, F) and
 Halide-Free Ambiphilic Ligand Rhodium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4060
_journal_page_last               4072
_journal_paper_doi               10.1021/ic902109p
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H48 B1 I1 O1 P1 Rh1 S1, C6 H14'
_chemical_formula_sum            'C54 H62 B I O P Rh S'
_chemical_formula_weight         1030.69
_chemical_name_common            '[RhI(CO)(TXPB)]'
_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_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             2009-10-16
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.691(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.986(5)
_cell_length_b                   10.931(2)
_cell_length_c                   21.318(4)
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.34
_cell_measurement_wavelength     0.71073
_cell_volume                     4873.9(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37759
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                6051
_reflns_number_total             9041
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic902109p_si_002_3.cif
_cod_data_source_block           brad3
_cod_original_cell_volume        4873.7(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54 H62 B1 I1 O1 P1 Rh1 S1'
_cod_database_code               4315449