New Organic Superconductors Consisting of an Unprecedented π-Electron Donor
Hiroyuki Nishikawa; Takanobu Morimoto; Takeshi Kodama; Isao Ikemoto; Koichi Kikuchi; Jun-ichi Yamada; Harukazu Yoshino; Keizo Murata; Journal of the American Chemical Society 124 (2002) 730–731; doi:10.1021/ja011114t

data_4114592
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Tokyo Metroplitan University, 
Hachioji, Tokyo 192-0397, Japan  
;
_publ_contact_author_email       hiron@comp.metro-u.ac.jp
_publ_contact_author_fax         81-426-77-2525
_publ_contact_author_name        'Hiroyuki Nishikawa'
_publ_contact_author_phone       81-426-77-2530
_publ_section_title
;
 New Organic Superconductors Consisting of an Unprecedented \p-Electron
 Donor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              730
_journal_page_last               731
_journal_paper_doi               10.1021/ja011114t
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C20 H20 As F6 O4 S12'
_chemical_formula_weight         898.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.720(2)
_cell_angle_beta                 98.150(2)
_cell_angle_gamma                107.282(2)
_cell_formula_units_Z            1
_cell_length_a                   5.7518(5)
_cell_length_b                   9.4285(8)
_cell_length_c                   15.8745(14)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.34
_cell_volume                     785.85(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.705
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3257
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0.35
_diffrn_standards_number         80
_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       plate
_exptl_crystal_F_000             451.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                1926
_reflns_number_total             2741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011114t_1.cif
_cod_data_source_block           (DODHT)2AsF6
_cod_original_formula_sum        'C20 H20 S12 O4 As1 F6'
_cod_database_code               4114592