(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_4002174
_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           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.715(7)
_cell_angle_beta                 110.509(9)
_cell_angle_gamma                92.601(7)
_cell_formula_units_Z            4
_cell_length_a                   19.541(9)
_cell_length_b                   8.661(3)
_cell_length_c                   26.660(11)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4220(3)
_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 0.9552
_diffrn_measured_fraction_theta_max 0.9552
_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  0.106
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33474
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2156.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.23
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     925
_refine_ls_number_reflns         6843
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.6632    -1.6350    4.9822
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                6843
_reflns_number_total             33474
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            4002006-other.cif
_cod_data_source_block           '__(n-Bu4N)[Ni(dmstfdt)2]'
_cod_original_cell_volume        4219.9(31)
_cod_database_code               4002174