d-Electron-Induced Negative Magnetoresistance of a π-d Interaction System Based on a Brominated-TTF Donor
Junichi Nishijo; Akira Miyazaki; Toshiaki Enoki; Ryoji Watanabe; Yoshiyuki Kuwatani; Masahiko Iyoda; Inorganic Chemistry 44 (2005) 2493–2506; doi:10.1021/ic048548k

data_4308985
_publ_contact_author             'Toshiaki Enoki'
_publ_contact_author_email       tenoki@chem.titech.ac.jp
_publ_section_title
;
d-Electron-Induced Negative Magnetoresistance of a \p-d Interaction System
Based on a Brominated-TTF Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2493
_journal_page_last               2506
_journal_paper_doi               10.1021/ic048548k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H8 Br8 Ga S12'
_chemical_formula_weight         1293.94
_chemical_melting_point          ?
_chemical_name_common
; 
(4,5-dibromo-4',5'-ethylenedithiotetrathiafulvalene)2(tetrabromo gallium)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2xb'
_symmetry_space_group_name_H-M   'I 2/b 1 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.60(2)
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.080(12)
_cell_length_b                   13.132(3)
_cell_length_c                   35.627(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3312(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.694
_diffrn_measured_fraction_theta_max 0.694
_diffrn_radiation_monochromator  'Rigaku AFC7R'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            3824
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    11.252
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.5mm
_exptl_crystal_size_mid          0.05mm
_exptl_crystal_size_min          0.03mm
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+376.3269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2582
_reflns_number_gt                1984
_reflns_number_total             2025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048548ksi20041016_122440_2.cif
_cod_data_source_block           (EDT-TTFBr2)2GaBr4
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value 'not measured' changed to '?' - value
is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 
;
_cod_database_code               4308985