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_4084141
_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 H41 Ir N Ni O3.50 P2 S2'
_chemical_formula_sum            'C29 H41 Ir N Ni O3.5 P2 S2'
_chemical_formula_weight         836.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.277(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   24.088(19)
_cell_length_b                   14.844(11)
_cell_length_c                   20.387(16)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.01
_cell_volume                     6358(9)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0666
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29685
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336.00
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.760
_refine_diff_density_min         -2.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^+60.7258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                6125
_reflns_number_total             7301
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500410f_si_003.cif
_cod_data_source_block           complex[8a]NO3
_cod_depositor_comments
'Adding full bibliography for 4084138--4084152.cif.'
_cod_original_cell_volume        6359(9)
_cod_original_formula_sum        'C29 H41 Ir N Ni O3.50 P2 S2'
_cod_database_code               4084141