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_4123563
_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 B F4 Ni'
_chemical_formula_sum            'C34 H58 B F4 Ni'
_chemical_formula_weight         612.32
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2284(6)
_cell_length_b                   18.9794(8)
_cell_length_c                   21.5049(8)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.15
_cell_volume                     6623.6(4)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL, OLEX2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75638
_diffrn_reflns_theta_full        24.18
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;

SADABS  (Bruker-AXS, 2007)

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0352P)^2^+7.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3520
_reflns_number_total             5297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja511607j_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4123556--4123563.cif.'
_cod_original_sg_symbol_Hall     '-P 2ac 2ab  '
_cod_original_sg_symbol_H-M      'P b c a     '
_cod_database_code               4123563