Synthesis and magnetic properties of a highly conducting neutral nickel complex with a highly conjugated tetrathiafulvalenedithiolate ligand.
Wen, He-Rui; Li, Cheng-Hui; Song, You; Zuo, Jing-Lin; Zhang, Bin; You, Xiao-Zeng; Inorganic chemistry 46 (2007) 6837–6839; doi:10.1021/ic070264n

data_4339877
_publ_section_title
;
 Synthesis and magnetic properties of a highly conducting neutral nickel
 complex with a highly conjugated tetrathiafulvalenedithiolate ligand.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6837
_journal_page_last               6839
_journal_paper_doi               10.1021/ic070264n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H8 Ni S12'
_chemical_formula_weight         691.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-01-10T19:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-01-10T19:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                87.141(21)
_cell_angle_beta                 93.624(35)
_cell_angle_gamma                111.799(12)
_cell_formula_units_Z            1
_cell_length_a                   6.7203(16)
_cell_length_b                   7.3808(12)
_cell_length_c                   12.5627(33)
_cell_volume                     577.2(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.30452
_exptl_absorpt_correction_T_min  1.30051
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.10000    
Correction is not refined.
;
_pd_block_id                     2007-01-10T19:30|NIBTDT|nibtdt.cif|bruker
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        3850
_pd_phase_name                   nibtdt
_pd_proc_info_datetime           2007-01-10T19:30:29
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    452.892     2:    257.141     3:    177.762     4:    111.872    
      5:    175.320     6:    149.804     7:    170.107     8:    102.317    
      9:    134.352    10:    168.281    11:    231.499    12:    206.713    
     13:    269.505    14:    219.439    15:    238.607    16:    207.586    
     17:    143.607    18:    191.464    19:    20.9574    20:    119.656    
     21:    115.919    22:    93.3562    23:   -41.2738    24:    140.127    
     25:    64.8658    26:    70.5044    27:    23.0566    28:    88.6404    
     29:    62.8996    30:    143.226    31:    27.7865    32:    70.1279    
     33:    63.6138    34:    89.8277    35:    85.6269    36:    92.6308    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0843
_pd_proc_ls_prof_wR_expected     0.0658
_pd_proc_ls_prof_wR_factor       0.1253
_pd_proc_number_of_points        3850
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_restraints     85
_refine_ls_R_Fsqd_factor         0.08240
_refine_ls_shift/su_max          2.46
_refine_ls_shift/su_mean         0.12
_reflns_d_resolution_high        1.588
_reflns_d_resolution_low         12.533
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             594
_cod_data_source_file            ic070264n-file004.cif
_cod_data_source_block           NIBTDT_publ
_cod_original_cell_volume        577.17(22)
_cod_database_code               4339877
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000