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_4315447
_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_formula_moiety         'C48 H48 B O P Rh S, F6 P, C H2 Cl2'
_chemical_formula_sum            'C49 H50 B Cl2 F6 O P2 Rh S'
_chemical_formula_weight         1047.51
_chemical_name_common            '[Rh(CO)(TXPB)][PF6]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             2009-10-03
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                69.0590(10)
_cell_angle_beta                 84.6330(10)
_cell_angle_gamma                83.8570(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7285(11)
_cell_length_b                   13.7787(10)
_cell_length_c                   14.0510(11)
_cell_measurement_reflns_used    8962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.395
_cell_measurement_theta_min      4.183
_cell_volume                     2463.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36483
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         14719
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+1.2290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                10865
_reflns_number_total             14719
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic902109p_si_002_1.cif
_cod_data_source_block           deb2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315447