Pt...Pt vs Pt...S Contacts Between Pt-Containing Heterobimetallic Lantern Complexes
Frederick G. Baddour; Stephanie R. Fiedler; Matthew P. Shores; Jeffrey W. Bacon; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 52 (2013) 13562–13575; doi:10.1021/ic402075y

data_4336866
_publ_section_title
;
 Pt...Pt vs Pt...S Contacts Between Pt-Containing Heterobimetallic Lantern
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13562
_journal_page_last               13575
_journal_paper_doi               10.1021/ic402075y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C13 H18 N2 O4 Pt S4 Zn'
_chemical_formula_sum            'C13 H18 N2 O4 Pt S4 Zn'
_chemical_formula_weight         654.99
_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                81.620(7)
_cell_angle_beta                 76.126(6)
_cell_angle_gamma                72.970(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9262(14)
_cell_length_b                   10.6627(17)
_cell_length_c                   11.0745(18)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.44
_cell_volume                     975.2(3)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    8.843
_exptl_absorpt_correction_T_max  0.6190
_exptl_absorpt_correction_T_min  0.4167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.9036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                3404
_reflns_number_total             3545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402075y_si_002_09.cif
_cod_data_source_block           lhd334_Compound9_PtMSAc4
_cod_database_code               4336866