Influence of Magnetic Field upon the Conductance of a Unicomponent Crystal of a Tetrathiafulvalene-Based Nitronyl Nitroxide
Hideji Komatsu; Michio M. Matsushita; Shigefumi Yamamura; Yoko Sugawara; Kentaro Suzuki; Tadashi Sugawara; Journal of the American Chemical Society 132 (2010) 4528–4529; doi:10.1021/ja9109538

data_4102232
_publ_contact_author_address
;
Department of Basic Science
Graduate School of Arts and Sciences
The University of Tokyo
3-8-1, Komaba, Meguro, Tokyo 153-8902, Japan
;
_publ_contact_author_email       suga@pentacle.c.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5454-6997
_publ_contact_author_name        'Tadashi Sugawara'
_publ_contact_author_phone       +81-3-5454-6742
_publ_section_title
;
 Influence of Magnetic Field upon the Conductance of a Unicomponent
 Crystal of a Tetrathiafulvalene-Based Nitronyl Nitroxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4528
_journal_page_last               4529
_journal_paper_doi               10.1021/ja9109538
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C17 H15 Br2 N2 O2 S4'
_chemical_formula_weight         567.37
_chemical_name_systematic
; 
2-[2-(4,5-Dibromo-[1,3]dithiol-2-ylidene)-1,3-benzodithiol-5-yl]-
4,4,5,5-tetramethyl imidazoline-3-oxide-1-oxyl  
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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            16
_cell_length_a                   33.311(6)
_cell_length_b                   33.311(6)
_cell_length_c                   7.6091(18)
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     8443(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93.0(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            9537
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         4.850
_refine_diff_density_min         -3.241
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.1350
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3503
_refine_ls_wR_factor_ref         0.3838
_reflns_number_gt                3292
_reflns_number_total             7068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9109538_si_002.cif
_cod_data_source_block           BTBN
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4102232