(nBu4N)[Ni(dmstfdt)2]: A Planar Nickel Coordination Complex with an Extended-TTF Ligand Exhibiting Metallic Conduction, Metal‒Insulator Transition, and Weak Ferromagnetism
Fujiwara, Emiko; Yamamoto, Kimiko; Shimamura, Mina; Zhou, Biao; Kobayashi, Akiko; Takahashi, Kazuyuki; Okano, Yoshinori; Cui, Hengbo; Kobayashi, Hayao; Chemistry of Materials 19 (2007) 553–; doi:10.1021/cm062131q

data_4002006
_publ_section_title
;
 (nBu4N)[Ni(dmstfdt)2]: A Planar Nickel Coordination Complex with
 an Extended-TTF Ligand Exhibiting Metallic Conduction,
 Metal--Insulator Transition, and Weak Ferromagnetism
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              553
_journal_paper_doi               10.1021/cm062131q
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C32 H48 N Ni S8 Se4 '
_chemical_formula_sum            'C32 H48 N Ni S8 Se4'
_chemical_formula_weight         1077.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.879(11)
_cell_length_b                   17.167(8)
_cell_length_c                   25.55(1)
_cell_measurement_reflns_used    20578
_cell_measurement_temperature    90.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     8066(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9622
_diffrn_measured_fraction_theta_max 0.9622
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.532
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4312.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.52
_refine_diff_density_min         -17.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     765
_refine_ls_number_reflns         7226
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          2.7890
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    40.9360    -23.6150    29.5954
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                7226
_reflns_number_total             55786
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm062131qsi20060908_060853.cif
_cod_data_source_block           '__(n-Bu4N)[Ni(dmstfdt)2]_90K'
_cod_original_cell_volume        8065.5(74)
_cod_original_formula_sum        'C32 H48 N Ni S8 Se4 '
_cod_database_code               4002006