Selective Redox Activation of H2or O2in a [NiRu] Complex by Aromatic Ligand Effects
Kim, Kyoungmok; Kishima, Takahiro; Matsumoto, Takahiro; Nakai, Hidetaka; Ogo, Seiji; Organometallics 32 (2013) 79–; doi:10.1021/om300833m

data_4079802
_publ_section_title
;
 Selective Redox Activation of H2or O2in a [NiRu] Complex by Aromatic
 Ligand Effects
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              79
_journal_paper_doi               10.1021/om300833m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C25 H39 F9 N3 Na Ni O9 Ru S5 '
_chemical_formula_sum            'C25 H39 F9 N3 Na Ni O9 Ru S5'
_chemical_formula_weight         1039.64
_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                101.873(5)
_cell_angle_beta                 92.075(3)
_cell_angle_gamma                111.617(3)
_cell_formula_units_Z            2
_cell_length_a                   11.732(4)
_cell_length_b                   13.504(5)
_cell_length_c                   13.574(4)
_cell_measurement_reflns_used    5909
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1941.6(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8532
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                5999
_reflns_number_total             8532
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300833m_si_003.cif
_cod_data_source_block           '__NiRuPMBOTf_001'
_cod_original_cell_volume        1941.5(11)
_cod_original_formula_sum        'C25 H39 F9 N3 Na Ni O9 Ru S5 '
_cod_database_code               4079802