Radical or not radical: compared structures of metal (m = ni, au) bis-dithiolene complexes with a thiazole backbone.
Filatre-Furcate, Agathe; Bellec, Nathalie; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc; Vacher, Antoine; Lorcy, Dominique; Inorganic chemistry 53 (2014) 8681–8690; doi:10.1021/ic501293z

data_4340582
_publ_section_title
;
 Radical or not radical: compared structures of metal (m = ni, au)
 bis-dithiolene complexes with a thiazole backbone.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8681
_journal_page_last               8690
_journal_paper_doi               10.1021/ic501293z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C24 H20 P), C10 H10 N2 Ni S8 '
_chemical_formula_sum            'C58 H50 N2 Ni P2 S8'
_chemical_formula_weight         1152.13
_chemical_name_common            '[PPh4]2[Ni(Et-thiazdt)2]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.28(2)
_cell_angle_beta                 96.835(19)
_cell_angle_gamma                99.802(18)
_cell_formula_units_Z            1
_cell_length_a                   7.4923(15)
_cell_length_b                   12.525(3)
_cell_length_c                   14.916(4)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.51
_cell_volume                     1350.1(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30652
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.884
_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    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0343P)^2^+0.7393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4711
_reflns_number_total             6204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501293z_si_001.cif
_cod_data_source_block           dianion
_cod_depositor_comments
'Adding full bibliography for 4340582--4340584.cif.'
_cod_original_cell_volume        1350.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340582