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_4329059
_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_moiety         'C23.5 H32 Br3 Cl F24 N3 O8 P4 Pt Rh'
_chemical_formula_sum            'C23.5 H32 Br3 Cl F24 N3 O8 P4 Pt Rh'
_chemical_formula_weight         1637.58
_chemical_name_common            PtRh(tfepma)2(CNBut)Br3
_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                83.723(4)
_cell_angle_beta                 83.818(4)
_cell_angle_gamma                73.733(4)
_cell_formula_units_Z            2
_cell_length_a                   10.799(3)
_cell_length_b                   11.796(3)
_cell_length_c                   19.958(5)
_cell_measurement_reflns_used    8612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.12
_cell_volume                     2418.0(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47493
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    6.034
_exptl_absorpt_correction_T_max  0.4647
_exptl_absorpt_correction_T_min  0.3782
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.269
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+16.7273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                8866
_reflns_number_total             11063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300004x_si_003.cif
_cod_data_source_block           nix2
_cod_original_cell_volume        2417.9(10)
_cod_database_code               4329059