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_4314271
_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         'C50 H20 Er N5 O15 S40 '
_chemical_formula_sum            'C50 H20 Er N5 O15 S40'
_chemical_formula_weight         2380.39
_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             2003-03-13
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                68.690(3)
_cell_angle_beta                 76.722(3)
_cell_angle_gamma                78.907(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5522(4)
_cell_length_b                   19.5395(13)
_cell_length_c                   21.925(3)
_cell_measurement_reflns_used    8282
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      0.9
_cell_volume                     4454.9(7)
_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 7.32
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.9879
_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  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26458
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.91
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.454
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         7698
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                7698
_reflns_number_total             13523
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic034459gsi20030807_031921_08.cif
_cod_data_source_block           '__(BDT-TTP)5[Er(NO3)5]'
_cod_original_cell_volume        4454.9(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H20 Er N5 O15 S40 '
_cod_database_code               4314271