Single-Component Molecular Conductor [Cu(tmdt)2] Containing an Antiferromagnetic Heisenberg Chain
Biao Zhou; Hiroyuki Yajima; Akiko Kobayashi; Yoshinori Okano; Hisashi Tanaka; Tetsuya Kumashiro; Eiji Nishibori; Hiroshi Sawa; Hayao Kobayashi; Inorganic Chemistry 49 (2010) 6740–6747; doi:10.1021/ic100845f

data_4316092
_publ_contact_author_address
;Department of Chemistry
College of Humanities and Sciences
Nihon University
Sakurajosui 3-25-40
Setagaya-Ku, Tokyo 156-8550, JAPAN
;
_publ_contact_author_email       akoba@chs.nihon-u.ac.jp
_publ_contact_author_fax         +81-3-5317-9433
_publ_contact_author_name        'Akiko Kobayashi'
_publ_contact_author_phone       +81-3-5317-9680
_publ_section_title
;
 Single-Component Molecular Conductor [Cu(tmdt)2] Containing an
 Antiferromagnetic Heisenberg Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6740
_journal_page_last               6747
_journal_paper_doi               10.1021/ic100845f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C50 H84 Cu N2 S12 '
_chemical_formula_sum            'C50 H84 Cu N2 S12'
_chemical_formula_weight         1161.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-12-15
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.265(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.620(5)
_cell_length_b                   19.867(7)
_cell_length_c                   20.005(7)
_cell_measurement_reflns_used    11463
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6017(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64344
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2476.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.50
_refine_diff_density_min         -2.15
_refine_ls_extinction_coef       -45(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     671
_refine_ls_number_reflns         29334
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.0233
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3454.1800    4778.4000    1474.4900
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                28720
_reflns_number_total             13681
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100845f_si_002.cif
_cod_data_source_block           '__091215-Cu-tmdt-rt-2'
_cod_original_cell_volume        6017(3)
_cod_original_formula_sum        'C50 H84 Cu N2 S12 '
_cod_database_code               4316092