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_4329060
_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         'C23.50 H31 Cl6 F24 N3 O8 P4 Pt Rh'
_chemical_formula_sum            'C23.5 H31 Cl6 F24 N3 O8 P4 Pt Rh'
_chemical_formula_weight         1574.09
_chemical_name_common            'trans PtRh(tfepma)2(tBuNC)Cl5'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5258(15)
_cell_length_b                   11.3342(9)
_cell_length_c                   24.5896(19)
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.50
_cell_volume                     4908.7(7)
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            104526
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.656
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         13214
_refine_ls_number_restraints     1024
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+13.1821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                11528
_reflns_number_total             13214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300004x_si_004.cif
_cod_data_source_block           09144t
_cod_original_formula_sum        'C23.50 H31 Cl6 F24 N3 O8 P4 Pt Rh'
_cod_database_code               4329060