1,3-Bis(thiophosphinoyl)indene: A Unique and Versatile Scaffold for Original Polymetallic Complexes
Noel Nebra; Nathalie Saffon; Laurent Maron; Blanca Martin-Vaca; Didier Bourissou; Inorganic Chemistry 50 (2011) 6378–6383; doi:10.1021/ic200842z

data_4325564
_publ_section_title
;
 1,3-Bis(thiophosphinoyl)indene: A Unique and Versatile Scaffold for
 Original Polymetallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6378
_journal_page_last               6383
_journal_paper_doi               10.1021/ic200842z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C50.5 H50 Cl4 Ir P2 Pd S2'
_chemical_formula_weight         1223.36
_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                91.6460(10)
_cell_angle_beta                 106.2320(10)
_cell_angle_gamma                112.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7880(2)
_cell_length_b                   12.6618(2)
_cell_length_c                   18.9211(3)
_cell_measurement_reflns_used    7678
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.16
_cell_volume                     2475.26(7)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0512
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34279
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.4470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                8262
_reflns_number_total             10041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200842z_si_002_2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C50.50 H50 Cl4 Ir P2 Pd S2'
_cod_database_code               4325564