Facile C‒S, S‒H, and S‒S bond cleavage using a nickel(0) NHC complex
Schaub, Thomas; Backes, Marc; Plietzsch, Oliver; Radius, Udo; Dalton Transactions  (2009) 7071–; doi:10.1039/b907124p

data_7002085
_publ_section_title
;
 Facile C--S, S--H, and S--S bond cleavage using a nickel(0) NHC
 complex
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7071
_journal_paper_doi               10.1039/b907124p
_journal_year                    2009
_chemical_formula_sum            'C30 H42 N4 Ni S2'
_chemical_formula_weight         581.51
_chemical_name_common            (iPr2Im)2(Ph)2Ni(ii)
_chemical_name_systematic
;
(iPr2Im)2(Ph)2Ni(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.418(2)
_cell_length_b                   9.6227(19)
_cell_length_c                   16.036(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1534.6(6)
_computing_cell_refinement       'kuma ccd'
_computing_data_collection       'kuma ccd'
_computing_data_reduction        'kuma ccd'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measurement_device_type  'STOE STADI 4'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8471
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.77
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1589P)^2^+3.6494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2745
_reflns_number_gt                2827
_reflns_number_total             3588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907124p.txt
_cod_data_source_block           compound11
_cod_original_cell_volume        1534.5(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002085