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_4114593
_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 F6 O4 P S12'
_chemical_formula_weight         854.05
_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                101.222(3)
_cell_angle_beta                 98.469(3)
_cell_angle_gamma                107.271(3)
_cell_formula_units_Z            1
_cell_length_a                   5.7808(10)
_cell_length_b                   9.2199(16)
_cell_length_c                   15.784(3)
_cell_measurement_reflns_used    741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.39
_cell_volume                     768.9(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3531
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0.02
_diffrn_standards_number         74
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       Plate
_exptl_crystal_F_000             433
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.274
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                1996
_reflns_number_total             2217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011114t_2.cif
_cod_data_source_block           (DODHT)2PF6
_cod_original_formula_sum        'C20 H20 S12 O4 P1 F6'
_cod_database_code               4114593