Bis[1,2-bis-(4-<i>tert</i>-butyl-phen-yl)ethyl-ene-1,2-di-thiol-ato(1-)]nickel(II) pentane 0.25-solvate.
Das Gupta, Titir; Applebaum, Jack; Broussard, William; Mack, Carson; Wu, Che; Mague, Joel T.; Donahue, James P.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 182–186; doi:10.1107/S205698902300097X

data_2312063
_publ_section_title
;
 Bis[1,2-bis-(4-<i>tert</i>-butyl-phen-yl)ethyl-ene-1,2-di-thiol-ato(1-)]nickel(II)
 pentane 0.25-solvate.
;
_journal_coeditor_code           JY2027
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              182
_journal_page_last               186
_journal_paper_doi               10.1107/S205698902300097X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C22 H26 S2)2], 0.25C5 H12'
_chemical_formula_sum            'C45.25 H55 Ni S4'
_chemical_formula_weight         785.84
_chemical_name_systematic
;
Bis[1,2-bis(4-<i>tert</i>-butylphenyl)ethylene-1,2-dithiolato(1-)]nickel(II)
pentane 0.25-solvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7187(4)
_cell_length_b                   11.7187(4)
_cell_length_c                   65.014(4)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.637
_cell_measurement_theta_min      4.010
_cell_volume                     8928.2(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            203444
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.660
_diffrn_reflns_theta_min         4.010
_diffrn_source                   'INCOATEC I\mS micro----focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.397
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+5.7915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                8592
_reflns_number_total             8886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2027sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8928.2(8)
_cod_database_code               2312063
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              4919
_shelx_res_checksum              72109
_cod_database_fobs_code 2312063