Synthesis and Reactivity of NHC-Supported Ni2(μ(2)-η(2),η(2)-S2)-Bridging Disulfide and Ni2(μ-S)2-Bridging Sulfide Complexes.
Olechnowicz, Frank; Hillhouse, Gregory L.; Jordan, Richard F.; Inorganic chemistry 54 (2015) 2705–2712; doi:10.1021/ic502892r

data_4342645
_publ_section_title
;
 Synthesis and Reactivity of NHC-Supported
 Ni2(\m(2)-\h(2),\h(2)-S2)-Bridging Disulfide and Ni2(\m-S)2-Bridging
 Sulfide Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2705
_journal_page_last               2712
_journal_paper_doi               10.1021/ic502892r
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C54 H72 N4 Ni2 S2'
_chemical_formula_sum            'C54 H72 N4 Ni2 S2'
_chemical_formula_weight         958.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_gamma                90
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_cell_length_b                   15.2541(9)
_cell_length_c                   18.7632(12)
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7047
_cell_measurement_theta_min      2.5533
_cell_volume                     5160.4(5)
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_computing_data_collection       ShelXtl
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_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            111750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.793
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'Incoatec I\mS micro-focus tube'
_exptl_absorpt_coefficient_mu    0.849
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_exptl_absorpt_correction_T_min  0.15614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2013/10 (Bruker AXS Inc.)'
_exptl_crystal_colour            'metallic dark blue-green'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+4.1519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7978
_reflns_number_total             9881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502892r_si_002.cif
_cod_data_source_block           FDO04
_cod_depositor_comments
'Adding full bibliography for 4342642--4342646.cif.'
_cod_database_code               4342645
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2013-4
_shelx_res_checksum              33902
_shelx_hkl_checksum              88096