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_7213149
_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            'C39 H42 Cl3 I3 S24'
_chemical_formula_weight         1767.27
_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                104.622(10)
_cell_angle_beta                 116.501(7)
_cell_angle_gamma                81.65(1)
_cell_formula_units_Z            2
_cell_length_a                   13.653(2)
_cell_length_b                   20.303(3)
_cell_length_c                   12.677(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    196.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.7
_cell_volume                     3040.8(7)
_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 AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_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            14557
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        1.07
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.02
_refine_diff_density_min         -1.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.690
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6563
_refine_ls_R_factor_obs          0.00730
_refine_ls_shift/esd_max         0.1130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0793
_reflns_number_observed          13972
_reflns_number_total             14557
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            905362jsup1.cif
_cod_data_source_block           TTFtrimerI3
_cod_original_cell_volume        3040.8(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C39 H42 Cl3 I3 S24 '
_cod_database_code               7213149