Synthesis and Reactions of Mono- and Dinuclear Ni(I) Thiolate Complexes
Mikinao Ito; Tsuyoshi Matsumoto; Kazuyuki Tatsumi; Inorganic Chemistry 48 (2009) 2215–2223; doi:10.1021/ic802276w

data_4301636
_publ_section_title
;
Synthesis and Reactions of Mono- and Dinuclear Ni(I) Thiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2215
_journal_page_last               2223
_journal_paper_doi               10.1021/ic802276w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C58 H59 N2 Ni2 S2 '
_chemical_formula_sum            'C58 H59 N2 Ni2 S2'
_chemical_formula_weight         965.64
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.178(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.107(2)
_cell_length_b                   19.868(3)
_cell_length_c                   22.859(4)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5353.8(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.102
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43275
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2036.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     595
_refine_ls_number_reflns         12248
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1417P)^2^+2.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2645
_reflns_number_gt                7153
_reflns_number_total             12248
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic802276w_si_002_08.cif
_cod_data_source_block           complex7
_cod_original_cell_volume        5353.9(16)
_cod_original_formula_sum        'C58 H59 N2 Ni2 S2 '
_cod_database_code               4301636