Structural, Electrical, and Magnetic Properties of a Series of Molecular Conductors Based on BDT-TTP and Lanthanoid Nitrate Complex Anions (BDT-TTP = 2,5-Bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene)
Hengbo Cui; Takeo Otsuka; Akiko Kobayashi; Naoya Takeda; Masayasu Ishikawa; Yohji Misaki; Hayao Kobayashi; Inorganic Chemistry 42 (2003) 6114–6122; doi:10.1021/ic034459g

data_4314272
_publ_contact_author_email       akiko@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-4417
_publ_contact_author_name        'Akiko KOBAYASHI'
_publ_contact_author_phone       +81-3-5841-4417
_publ_section_title
;
 Structural, Electrical, and Magnetic Properties of a Series of Molecular
 Conductors Based on BDT-TTP and Lanthanoid Nitrate Complex Anions
 (BDT-TTP = 2,5-Bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6114
_journal_page_last               6122
_journal_paper_doi               10.1021/ic034459g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C56 H25 Cl N5 O15 S40 Tm '
_chemical_formula_sum            'C56 H25 Cl N5 O15 S40 Tm'
_chemical_formula_weight         2494.63
_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'
_audit_creation_date             2003-03-14
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                68.688(6)
_cell_angle_beta                 76.720(8)
_cell_angle_gamma                78.956(8)
_cell_formula_units_Z            2
_cell_length_a                   11.563(2)
_cell_length_b                   19.552(4)
_cell_length_c                   21.927(4)
_cell_measurement_reflns_used    11616
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     4462.7(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9880
_diffrn_measured_fraction_theta_max 0.9880
_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  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36751
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.58
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.894
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13220
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          1.2140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                13220
_reflns_number_total             20206
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic034459gsi20030807_031921_09.cif
_cod_data_source_block           '__(BDT-TTP)5[Tm(NO3)5]'
_cod_original_cell_volume        4462.8(15)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C56 H25 Cl N5 O15 S40 Tm '
_cod_database_code               4314272