Crystal structures and optical properties of cation radical salts of a tetrathiafulvalene trisannulated macrocycle
Akutagawa, Tomoyuki; Abe, Yukako; Hasegawa, Tatsuo; Nakamura, Takayoshi; Inabe, Tamotsu; Sugiura, Ken­ich; Sakata, Yoshiteru; Christensen, Christian A.; Lau, Jesper; Becher, Jan; Journal of Materials Chemistry 9 (1999) 2737–; doi:10.1039/a905362j

data_7213148
_publ_section_title
;
 Crystal structures and optical properties of cation radical salts of a
 tetrathiafulvalene trisannulated macrocycle
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2737
_journal_paper_doi               10.1039/a905362j
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C36 H42 Br2 Cl3 I S24'
_chemical_formula_weight         1637.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.75(2)
_cell_angle_beta                 116.18(3)
_cell_angle_gamma                81.57(2)
_cell_formula_units_Z            2
_cell_length_a                   13.656(5)
_cell_length_b                   20.254(4)
_cell_length_c                   12.638(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173.5
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3031.2(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14538
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        1.56
_diffrn_standards_interval_count 450
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.080
_refine_diff_density_max         4.55
_refine_diff_density_min         -2.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.506
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10238
_refine_ls_R_factor_obs          0.0790
_refine_ls_shift/esd_max         0.1890
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0878
_reflns_number_observed          13955
_reflns_number_total             14538
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            905362jsup1.cif
_cod_data_source_block           TTFtrimerIBr2
_cod_original_cell_volume        3031(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C36 H42 Br2 Cl3 I S24 '
_cod_database_code               7213148