Synthesis and Structural Features of a Series of κ3SNS Pincer Complexes of Group 10 Metals σ-Bonded to Centered Pyrrolate Unit
Okamoto, Ken; Kanbara, Takaki; Yamamoto, Takakazu; Chemistry Letters 35 (2006) 558–; doi:10.1246/cl.2006.558

data_8000116
_publ_section_title
;
 Synthesis and Structural Features of a Series of \k3SNS Pincer Complexes
 of Group 10 Metals \s-Bonded to Centered Pyrrolate Unit
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              558
_journal_paper_doi               10.1246/cl.2006.558
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C22 H21 Cl N4 Ni S2 '
_chemical_formula_sum            'C22 H21 Cl N4 Ni S2'
_chemical_formula_weight         499.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0019(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.6060(13)
_cell_length_b                   16.319(2)
_cell_length_c                   15.875(2)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     2207.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.786
_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  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8111
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3020
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0289
_reflns_number_gt                3005
_reflns_number_total             3983
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-558sup1.cif
_cod_data_source_block           2a
_cod_original_cell_volume        2207.9(6)
_cod_original_formula_sum        'C22 H21 Cl N4 Ni S2 '
_cod_database_code               8000116