Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1–)]nickel(II)
Koehne, Sydney; Mirmelli, Bailey; Mague, Joel T.; Donahue, James P.; IUCrData 7 (2022) x220148–; doi:10.1107/S2414314622001481

data_1566374
_publ_section_title
;
 Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1--)]nickel(II)
;
_journal_coeditor_code           GG4008
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x220148
_journal_paper_doi               10.1107/S2414314622001481
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C14 H8 Cl2 S2)2]'
_chemical_formula_moiety         'C28 H16 Cl4 Ni S4'
_chemical_formula_sum            'C28 H16 Cl4 Ni S4'
_chemical_formula_weight         681.16
_chemical_name_common
;
Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1-)]nickel(II)
;
_chemical_name_systematic
;
Bis[1,2-bis(4-chlorophenyl)-2-sulfanylideneethane-1-thiolato]nickel(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.486(2)
_cell_angle_beta                 94.791(2)
_cell_angle_gamma                111.423(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5487(4)
_cell_length_b                   11.4141(4)
_cell_length_c                   15.0254(6)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.5347
_cell_measurement_theta_min      2.3476
_cell_volume                     1419.16(10)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2020)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_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      170(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 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89629
_diffrn_reflns_theta_full        29.650
_diffrn_reflns_theta_max         29.660
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'intense green'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+1.0724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                5941
_reflns_number_total             8009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gg4008sup1.cif
_cod_data_source_block           I
_cod_database_code               1566374
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              14820
_shelx_res_checksum              65743
_cod_database_fobs_code 1566374