Hydride-Bridged NiRh Complexes with Tunable N3S2Dithiolato Ligands and Their Utilization as Catalysts for Hydrogenation of Aldehydes and CO2in Aqueous Media
Kure, Bunsho; Taniguchi, Ayami; Nakajima, Takayuki; Tanase, Tomoaki; Organometallics 31 (2012) 4791–; doi:10.1021/om300350u

data_4078712
_publ_section_title
;
 Hydride-Bridged NiRh Complexes with Tunable N3S2Dithiolato Ligands and
 Their Utilization as Catalysts for Hydrogenation of Aldehydes and CO2in
 Aqueous Media
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4791
_journal_paper_doi               10.1021/om300350u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C23 H46 N4 Ni O4.50 Rh S2 '
_chemical_formula_sum            'C23 H46 N4 Ni O4.5 Rh S2'
_chemical_formula_weight         676.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.789(2)
_cell_angle_beta                 95.6140(18)
_cell_angle_gamma                101.892(5)
_cell_formula_units_Z            2
_cell_length_a                   8.406(3)
_cell_length_b                   13.931(5)
_cell_length_c                   14.394(5)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1503.1(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Mercury 3.0'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12785
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6292
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.8079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                5631
_reflns_number_total             6292
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300350u_si_002.cif
_cod_data_source_block           '_complex[4b]NO3.1.5H2Ol'
_cod_original_cell_volume        1503.2(9)
_cod_original_formula_sum        'C23 H46 N4 Ni O4.50 Rh S2 '
_cod_database_code               4078712