Synthesis and Photophysical Properties of Cyclometalated Platinum(II) 1,2-Benzenedithiolate Complexes and Heterometallic Derivatives Obtained from the Addition of [Au(PCy3)]+ Units
Fabio Juliá; Peter G. Jones; Pablo González-Herrero; Inorganic Chemistry 51 (2012) 5037–5049; doi:10.1021/ic202465k

data_4329031
_publ_section_title
;
 Synthesis and Photophysical Properties of Cyclometalated Platinum(II)
 1,2-Benzenedithiolate Complexes and Heterometallic Derivatives Obtained
 from the Addition of [Au(PCy3)]+ Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5037
_journal_page_last               5049
_journal_paper_doi               10.1021/ic202465k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C62 H90 Au2 Cl3 N O4 P2 Pt S2'
_chemical_formula_weight         1734.78
_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                 90.042(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0411(4)
_cell_length_b                   11.0278(2)
_cell_length_c                   24.6578(4)
_cell_measurement_reflns_used    95319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8457
_cell_measurement_theta_min      2.1886
_cell_volume                     6537.29(19)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            323286
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         19936
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0099P)^2^+12.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                17200
_reflns_number_total             19936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202465k_si_002_2.cif
_cod_data_source_block           flail
_cod_original_cell_volume        6537.28(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329031