Metal-Halide Bond Photoactivation from a PtIII-AuII Complex
Timothy R. Cook; Arthur J. Esswein; Daniel G. Nocera; Journal of the American Chemical Society 129 (2007) 10094–10095; doi:10.1021/ja073908z

data_4109794
_publ_section_title
;
 Metal-Halide Bond Photoactivation from a PtIII-AuII Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10094
_journal_page_last               10095
_journal_paper_doi               10.1021/ja073908z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C57.5 H54.5 Au Cl3 F6 O1.5 P5 Pt'
_chemical_formula_weight         1536.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.108(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.569(2)
_cell_length_b                   11.8063(14)
_cell_length_c                   24.760(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.26
_cell_volume                     5631.7(11)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            123753
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    5.429
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       Block
_exptl_crystal_F_000             2994
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         15789
_refine_ls_number_restraints     668
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+5.0826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                13627
_reflns_number_total             15789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073908zsi20070530_013304.cif
_cod_data_source_block           06213
_cod_original_cell_volume        5631.6(11)
_cod_original_formula_sum        'C57.50 H54.50 Au Cl3 F6 O1.50 P5 Pt'
_cod_database_code               4109794