2-Dimensional molecular wiring based on toroidal delocalization of hexaarylbenzene.
Tanaka, Yuya; Koike, Takashi; Akita, Munetaka; Chemical communications (Cambridge, England) 46 (2010) 4529–4531; doi:10.1039/c0cc00128g

data_7112870
_publ_section_title
;
 2-Dimensional molecular wiring based on toroidal delocalization of
 hexaarylbenzene.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4529
_journal_page_last               4531
_journal_paper_doi               10.1039/c0cc00128g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C103 H88 Cl6 Fe2 P4 S2 '
_chemical_formula_sum            'C103 H88 Cl6 Fe2 P4 S2'
_chemical_formula_weight         1838.26
_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                104.363(8)
_cell_angle_beta                 105.373(6)
_cell_angle_gamma                115.240(6)
_cell_formula_units_Z            2
_cell_length_a                   17.548(3)
_cell_length_b                   17.970(2)
_cell_length_c                   18.225(3)
_cell_measurement_reflns_used    8474
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_cell_volume                     4562.6(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37206
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         10679
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                10679
_reflns_number_total             19008
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c0cc00128g.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        4562(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C103 H88 Cl6 Fe2 P4 S2 '
_cod_database_code               7112870