Chelated Bis-N-heterocyclic Carbene Platinum and Palladium Units as Tunable Components of Multinuclear Complexes.
Maeda, Yuri; Hashimoto, Hideki; Kinoshita, Isamu; Nishioka, Takanori; Inorganic chemistry 54 (2015) 448–459; doi:10.1021/ic502039d

data_4342052
_publ_section_title
;
 Chelated Bis-N-heterocyclic Carbene Platinum and Palladium Units as
 Tunable Components of Multinuclear Complexes.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              448
_journal_page_last               459
_journal_paper_doi               10.1021/ic502039d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C81 H88.50 B2 Cl9.50 Ir2 N4 Pd S2'
_chemical_formula_sum            'C81 H88.5 B2 Cl9.5 Ir2 N4 Pd S2'
_chemical_formula_weight         2031.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.799(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.102(3)
_cell_length_b                   20.038(4)
_cell_length_c                   30.732(6)
_cell_measurement_reflns_used    23505
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     8501(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            87599
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4024.00
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         19377
_refine_ls_number_restraints     42
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                17833
_reflns_number_total             19377
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic502039d_si_002.cif
_cod_data_source_block           6-C1-Me-Ir2PdS2C1MeBPh4
_cod_depositor_comments
'Adding full bibliography for 4342042--4342052.cif.'
_cod_original_cell_volume        8500(3)
_cod_original_formula_sum        'C81 H88.50 B2 Cl9.50 Ir2 N4 Pd S2'
_cod_database_code               4342052