Syntheses, Structures, and Physical Properties of Nickel Bis(dithiolene) Complexes Containing Tetrathiafulvalene (TTF) Units
Emiko Fujiwara; Akiko Kobayashi; Hideki Fujiwara; Hayao Kobayashi; Inorganic Chemistry 43 (2004) 1122–1129; doi:10.1021/ic034670s

data_4310501
_publ_contact_author_address
;
    Research Centre for Spectrochemistry, 
    Graduate School of Science, 
    The University of Tokyo, 
    Hongo, Bunkyo-ku, Tokyo 113-0033, 
    Japan
;
_publ_contact_author_email       ' akiko@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-5841-4417 '
_publ_contact_author_name        ' Prof. Akiko Kobayashi'
_publ_contact_author_phone       ' +81-3-5841-4417 '
_publ_section_title
;
 Syntheses, Structures, and Physical Properties of Nickel Bis(dithiolene)
 Complexes Containing Tetrathiafulvalene (TTF) Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1122
_journal_page_last               1129
_journal_paper_doi               10.1021/ic034670s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H44 N Ni O4 S12'
_chemical_formula_weight         950.12
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             'Thu Mar 13 19:19:36 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.406(1)
_cell_length_b                   9.8418(5)
_cell_length_c                   23.444(2)
_cell_measurement_reflns_used    8444
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.1
_cell_volume                     4164.8(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.8943
_diffrn_measured_fraction_theta_max 0.8943
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39107
_diffrn_reflns_theta_full        31.32
_diffrn_reflns_theta_max         31.32
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.777
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     465
_refine_ls_number_reflns         4804
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.1627
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4804
_reflns_number_total             12224
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            ic034670ssi20030708_045712_2.cif
_cod_data_source_block           TBA[Ni(eodt)2]
_cod_original_formula_sum        'C32 H44 N O4 Ni S12 '
_cod_database_code               4310501