Uniaxial Strain Orientation Dependence of Superconducting Transition Temperature (Tc) and Critical Superconducting Pressure (Pc) in β-(BDA-TTP)2I3
Koichi Kikuchi; Takayuki Isono; Masayuki Kojima; Haruo Yoshimoto; Takeshi Kodama; Wataru Fujita; Keiichi Yokogawa; Harukazu Yoshino; Keizo Murata; Takayuki Kaihatsu; Hiroki Akutsu; Jun-ichi Yamada; Journal of the American Chemical Society 133 (2011) 19590–19593; doi:10.1021/ja207353x

data_4107189
_publ_contact_author_address
;
Department of Chemistry, Tokyo Metroplitan University, Hachioji, 
Tokyo 192-0397, Japan  
;
_publ_contact_author_email       kikuchi-koichi@tmu.ac.jp
_publ_contact_author_fax         81-426-77-2525
_publ_contact_author_name        'Koichi Kikuchi'
_publ_contact_author_phone       81-426-77-2536
_publ_section_title
;
 Uniaxial Strain Orientation Dependence of Superconducting Transition
 Temperature (Tc) and Critical Superconducting Pressure (Pc) in
 \b-(BDA-TTP)2I3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19590
_journal_page_last               19593
_journal_paper_doi               10.1021/ja207353x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C24 H24 I3 S16'
_chemical_formula_weight         1206.09
_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                96.44(5)
_cell_angle_beta                 95.07(5)
_cell_angle_gamma                106.06(4)
_cell_formula_units_Z            1
_cell_length_a                   6.389(5)
_cell_length_b                   9.097(7)
_cell_length_c                   16.659(8)
_cell_measurement_reflns_used    1113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.11
_cell_measurement_theta_min      2.48
_cell_volume                     917.3(11)
_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 0.348
_diffrn_measured_fraction_theta_max 0.348
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1113
_diffrn_reflns_theta_full        16.11
_diffrn_reflns_theta_max         16.11
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0.0127
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       plate
_exptl_crystal_F_000             583
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         315
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0084P)^2^+20.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                264
_reflns_number_total             315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207353x_si_002.cif
_cod_data_source_block           (BDA-TTP)2I3
_cod_original_cell_volume        917.2(11)
_cod_database_code               4107189