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_7712778
_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, C16 H36 N'
_chemical_formula_sum            'C24 H42 N3 Ni S6 Se2'
_chemical_formula_weight         781.59
_chemical_name_systematic        '[Bu4N][Ni(Me-thiazSedt)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     dual
_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             2023-01-04T11:52:13-00:00
_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                78.770(3)
_cell_angle_beta                 79.406(2)
_cell_angle_gamma                73.437(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5113(2)
_cell_length_b                   13.2483(4)
_cell_length_c                   15.9417(4)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8290
_cell_measurement_theta_min      2.3180
_cell_measurement_wavelength     0.71073
_cell_volume                     1674.19(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     41.00  76.00   0.50    7.90    --  -12.60  22.00-135.00   70
  2  \w   -102.00  14.00   0.50    7.90    --  -12.60  22.00-135.00  232
  3  \w    -12.00  14.00   0.50    7.90    --    5.00  43.00 150.00   52
  4  \w    -24.00   2.00   0.50    7.90    --    5.00  29.00-120.00   52
  5  \w    -19.00   6.00   0.50    7.90    --    5.00  22.00-135.00   50
  6  \w    -45.00  77.00   0.50    7.90    --  -12.60  60.00  60.00  244
  7  \w    -40.00 -14.00   0.50    7.90    --  -12.60  29.00 120.00   52
  8  \w     27.00  53.00   0.50    7.90    --  -12.60  29.00 120.00   52
  9  \w   -102.00 -46.00   0.50    7.90    --  -12.60  29.00 120.00  112
 10  \w   -102.00  77.00   0.50    7.90    --  -12.60  60.00-150.00  358
 11  \w    -65.00  35.00   0.50    7.90    --  -12.60  60.00 120.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0847335000
_diffrn_orient_matrix_UB_12      -0.0243132000
_diffrn_orient_matrix_UB_13      -0.0124551000
_diffrn_orient_matrix_UB_21      -0.0157960000
_diffrn_orient_matrix_UB_22      -0.0509805000
_diffrn_orient_matrix_UB_23      0.0122371000
_diffrn_orient_matrix_UB_31      -0.0165389000
_diffrn_orient_matrix_UB_32      0.0016509000
_diffrn_orient_matrix_UB_33      -0.0423309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.615
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1039P)^2^+1.2018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0
_reflns_number_gt                4282
_reflns_number_total             8134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00767g2.cif
_cod_data_source_block           shelx
_cod_database_code               7712778
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.512
_shelx_res_checksum              50567