Halogen Oxidation and Halogen Photoelimination Chemistry of a Platinum-Rhodium Heterobimetallic Core
Timothy R. Cook; Brian D. McCarthy; Daniel A. Lutterman; Daniel G. Nocera; Inorganic Chemistry 51 (2012) 5152–5163; doi:10.1021/ic300004x

data_4329061
_publ_section_title
;
 Halogen Oxidation and Halogen Photoelimination Chemistry of a
 Platinum-Rhodium Heterobimetallic Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5152
_journal_page_last               5163
_journal_paper_doi               10.1021/ic300004x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C23.75 H31.5 Br5 Cl1.5 F24 N3 O8 P4 Pt Rh'
_chemical_formula_weight         1817.62
_chemical_name_common            PtRh(tfepma)(tBuNC)Br5
_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_creation_method           SHELXL-97
_cell_angle_alpha                109.141(4)
_cell_angle_beta                 90.643(4)
_cell_angle_gamma                98.998(4)
_cell_formula_units_Z            4
_cell_length_a                   11.614(3)
_cell_length_b                   19.203(6)
_cell_length_c                   24.826(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5155(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            93114
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    7.240
_exptl_absorpt_correction_T_max  0.7135
_exptl_absorpt_correction_T_min  0.3254
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_description       block
_exptl_crystal_F_000             3434
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.408
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         21071
_refine_ls_number_restraints     1989
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+149.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                15780
_reflns_number_total             21071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300004x_si_005.cif
_cod_data_source_block           10002
_cod_original_formula_sum        'C23.75 H31.50 Br5 Cl1.50 F24 N3 O8 P4 Pt Rh'
_cod_database_code               4329061