A highly conducting mixed-valence nickel bis(dithiolene) salt [Et4N][Ni(Me-thiazSe-dt)2]2 with selone substitution
Hachem, Hadi; Jeannin, olivier; Cui, Hengbo; Kato, Reizo; Fourmigué, Marc; Lorcy, Dominique; Dalton Transactions  (2023) –; doi:10.1039/D3DT00767G

data_7712779
_publ_section_title
;
 A highly conducting mixed-valence nickel bis(dithiolene) salt
 [Et4N][Ni(Me-thiazSe-dt)2]2 with selone substitution
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00767G
_journal_year                    2023
_chemical_formula_moiety         'C8 H6 N2 Ni S6 Se2, 0.5(C8 H20 N)'
_chemical_formula_sum            'C12 H16 N2.5 Ni S6 Se2'
_chemical_formula_weight         604.26
_chemical_name_systematic        '[Et4N] [Ni(Me-thiazSedt)2]2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-03-05T16:03:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-06 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                65.007(5)
_cell_angle_beta                 87.675(5)
_cell_angle_gamma                70.068(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2371(11)
_cell_length_b                   11.5377(17)
_cell_length_c                   12.3255(16)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.94
_cell_measurement_wavelength     0.71073
_cell_volume                     990.7(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.060701
_diffrn_orient_matrix_UB_12      0.077947
_diffrn_orient_matrix_UB_13      -0.079009
_diffrn_orient_matrix_UB_21      0.090586
_diffrn_orient_matrix_UB_22      0.040734
_diffrn_orient_matrix_UB_23      -0.003251
_diffrn_orient_matrix_UB_31      0.070963
_diffrn_orient_matrix_UB_32      -0.052436
_diffrn_orient_matrix_UB_33      -0.043357
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.285
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             595
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0
_reflns_number_gt                2054
_reflns_number_total             4521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00767g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_formula_sum        'C12 H16 N2.50 Ni S6 Se2'
_cod_database_code               7712779
_shelx_res_checksum              88879