Systematic Heterodinuclear Complexes with MM′(μ-meppp) Centers That Tune the Properties of a Nesting Hydride (M = Ni, Pd, Pt; M′ = Rh, Ir; H2meppp =meso-1,3-Bis[(mercaptoethyl)phenylphosphino]propane)
Kure, Bunsho; Sano, Mikie; Nakajima, Takayuki; Tanase, Tomoaki; Organometallics 33 (2014) 3950–; doi:10.1021/om500410f

data_4084149
_publ_section_title
;
 Systematic Heterodinuclear Complexes with MM&#x2032;(\m-meppp) Centers
 That Tune the Properties of a Nesting Hydride (M = Ni, Pd, Pt; M&#x2032;
 = Rh, Ir; H2meppp =meso-1,3-Bis[(mercaptoethyl)phenylphosphino]propane)
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3950
_journal_paper_doi               10.1021/om500410f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C29.50 H40 Cl2 F6 P3 Pt Rh S2'
_chemical_formula_sum            'C29.5 H40 Cl2 F6 P3 Pt Rh S2'
_chemical_formula_weight         1034.57
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.1570(12)
_cell_length_b                   8.9769(5)
_cell_length_c                   28.4449(14)
_cell_measurement_reflns_used    16957
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.05
_cell_volume                     7189.8(6)
_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    SIR97
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0617
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            57759
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.780
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4040.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.810
_refine_diff_density_min         -1.680
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7624 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.910(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     802
_refine_ls_number_reflns         16093
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1094P)^2^+242.5458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                15345
_reflns_number_total             16093
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500410f_si_002.cif
_cod_data_source_block           complex[2c]PF6
_cod_depositor_comments
'Adding full bibliography for 4084138--4084152.cif.'
_cod_original_cell_volume        7189.8(7)
_cod_original_formula_sum        'C29.50 H40 Cl2 F6 P3 Pt Rh S2'
_cod_database_code               4084149