Current-Induced Low-Resistance State and Its Crystal Structure of a TTF-Based Dimeric Donor Salt
Michio M. Matsushita; Tadashi Sugawara; Journal of the American Chemical Society 127 (2005) 12450–12451; doi:10.1021/ja053488i

data_4111899
_publ_contact_author_address
'3-8-1, Komaba, Meguro, Tokyo, 153-8902, Japan'
_publ_contact_author_email       suga@pentacle.c.u-tokyo.ac.jp
_publ_contact_author_name        'Tadashi Sugawara'
_publ_section_title
;
 Current-Induced Low-Resistance State and Its Crystal Structure of a
 TTF-Based Dimeric Donor Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12450
_journal_page_last               12451
_journal_paper_doi               10.1021/ja053488i
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C28 H30 Br Cl6 S16'
_chemical_formula_weight         1172.09
_chemical_name_common            gammma-TBC3_Br_TCE2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3500(9)
_cell_length_b                   12.3500(9)
_cell_length_c                   29.748(3)
_cell_measurement_temperature    170(2)
_cell_volume                     4537.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT & SADABS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Ditector'
_diffrn_measurement_method       'omega scan'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31462
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.906
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.029(9)
_refine_ls_extinction_coef       0.00000(16)
_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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          4.770
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                8959
_reflns_number_total             10322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053488isi20050716_075414.cif
_cod_data_source_block           gammma-TBC3_Br_TCE2_170K
_cod_original_sg_symbol_H-M      'P 41 '
_cod_database_code               4111899