Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global Analysis of M2E2 Compounds: A Case for Quantized E2(n-) Oxidation Levels with n = 2, 3, or 4.
Yao, Shu A.; Martin-Diaconescu, Vlad; Infante, Ivan; Lancaster, Kyle M.; Götz, Andreas W; DeBeer, Serena; Berry, John F.; Journal of the American Chemical Society 137 (2015) 4993–5011; doi:10.1021/ja511607j

data_4123556
_publ_section_title
;
 Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global
 Analysis of M2E2 Compounds: A Case for Quantized E2(n-) Oxidation Levels
 with n = 2, 3, or 4.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4993
_journal_page_last               5011
_journal_paper_doi               10.1021/ja511607j
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C34 H58 Ni2 S2'
_chemical_formula_sum            'C34 H58 Ni2 S2'
_chemical_formula_weight         648.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6531(6)
_cell_length_b                   17.7478(6)
_cell_length_c                   11.4205(4)
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4058
_cell_measurement_theta_min      3.3467
_cell_volume                     3391.5(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2007)'
_computing_data_collection       'SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.7876
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;

SADABS  (Bruker-AXS, 2003)

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+3.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3202
_reflns_number_total             3878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja511607j_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4123556--4123563.cif.'
_cod_original_sg_symbol_Hall     '-C 2yc      '
_cod_original_sg_symbol_H-M      'C 1 2/c 1   '
_cod_database_code               4123556