Organic Superconductivity Enhanced by Asymmetric-Anion Random Potential in (MDT-TS)I0.85Br0.41[MDT-TS = 5H-2-(1,3-diselenole-2-ylidene)-1,3,4,6-tetrathiapentalene]
Bando, Yoshimasa; Kawamoto, Tadashi; Mori, Takehiko; Kakiuchi, Toru; Sawa, Hiroshi; Takimiya, Kazuo; Otsubo, Tetsuo; Chemistry of Materials 21 (2009) 3521–; doi:10.1021/cm901456j

data_4001044
_publ_section_title
;
 Organic Superconductivity Enhanced by Asymmetric-Anion Random Potential
 in (MDT-TS)I0.85Br0.41[MDT-TS =
 5H-2-(1,3-diselenole-2-ylidene)-1,3,4,6-tetrathiapentalene]
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3521
_journal_paper_doi               10.1021/cm901456j
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C7 H4 Br0.41 I0.85 S4 Se2 '
_chemical_formula_sum            'C7 H4 Br0.41 I0.85 S4 Se2'
_chemical_formula_weight         514.92
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.986(3)
_cell_length_b                   12.488(1)
_cell_length_c                   25.251(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      7.4
_cell_measurement_theta_min      6.3
_cell_volume                     1256.9(10)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1506
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.23
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.905
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.0008(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     75
_refine_ls_number_reflns         736
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                736
_reflns_number_total             1506
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm901456j_si_001.cif
_cod_data_source_block           MDT-STF-I2Br#21_rod_like_n
_cod_original_cell_volume        1256(1)
_cod_original_formula_sum        'C7 H4 Br0.41 I0.85 S4 Se2 '
_cod_database_code               4001044