Unique Reactivity of a Tetradentate N2S2 Complex of Nickel: Intermediates in the Production of Sulfur Oxygenates
Vincent E. Kaasjager; Elisabeth Bouwman; S. Gorter; Jan Reedijk; Craig A. Grapperhaus; Joseph H. Reibenspies; Jason J. Smee; Marcetta Y. Darensbourg; Agnes Derecskei-Kovacs; Lisa M. Thomson; Inorganic Chemistry 41 (2002) 1837–1844; doi:10.1021/ic010784x

data_4317768
_publ_section_title
;
 Unique Reactivity of a Tetradentate N2S2 Complex of Nickel: Intermediates
 in the Production of Sulfur Oxygenates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1837
_journal_page_last               1844
_journal_paper_doi               10.1021/ic010784x
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'Vincent Kaasjager'
_chemical_formula_moiety         'C10 H24 N2 I2 Ni S2'
_chemical_formula_sum            'C10 H24 I2 N2 Ni S2'
_chemical_formula_weight         546.783
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   calculated
_atom_sites_solution_primary     Dirdif
_atom_sites_solution_secondary   Xtal_Fourr
_audit_creation_date             98-09-03
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             98-09-08
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.19(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.865(3)
_cell_length_b                   14.419(4)
_cell_length_c                   14.389(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.00
_cell_volume                     1810.3(11)
_computing_cell_refinement       'ENRAF-Nonius CAD4 version 5'
_computing_data_collection       'ENRAF-Nonius CAD4 version 5'
_computing_data_reduction        ADDREF
_computing_molecular_graphics    PLATON
_computing_publication_material  BONDLA
_computing_structure_refinement  CRYLSQ
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           'Mo-K alpha'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8703
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        35.10
_diffrn_standards_interval_time  5400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    458.601
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       'growth temp 295 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.574
_refine_diff_density_min         -3.294
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment    'temp. factor coupled'
_refine_ls_matrix_type           block
_refine_ls_number_constraints    0
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .131
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         .009
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_obs         .044
_reflns_d_resolution_high        .621
_reflns_d_resolution_low         10.104
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_observed          3086
_reflns_number_total             7900
_reflns_observed_criterion       refl_observed_if_F____>_.000_sigma(F___)
_cod_data_source_file            ic010784x_1.cif
_cod_data_source_block           KTX79
_cod_original_cell_volume        1810.2(12)
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_formula_sum        'C10 H24 N2 I2 Ni S2'
_cod_database_code               4317768