Structural and physical properties of conducting cation radical salts containing supramolecular assemblies based on p-bis(iodoethynyl)benzene derivatives
Yamamoto, Hiroshi M.; Maeda, Ryoko; Yamaura, Jun-Ichi; Kato, Reizo; Journal of Materials Chemistry 11 (2001) 1034–; doi:10.1039/b008170l

data_7204939
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Structural and physical properties of conducting cation radical salts
 containing supramolecular assemblies based on p-bis(iodoethynyl)benzene
 derivatives
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1034
_journal_paper_doi               10.1039/b008170l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         'C40 H26 Br F2 I2 S24 '
_chemical_formula_sum            'C40 H26 Br F2 I2 S24'
_chemical_formula_weight         1647.80
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier difference'
_audit_creation_date             'Sat Nov  7 04:36:46 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.466(7)
_cell_angle_beta                 107.504(8)
_cell_angle_gamma                76.364(8)
_cell_formula_units_Z            1
_cell_length_a                   10.353(1)
_cell_length_b                   15.387(2)
_cell_length_c                   9.394(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1382.2(3)
_computing_cell_refinement       'MXC Diffractometer Control'
_computing_data_collection       'MXC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'MacScience DIP320'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       ImagingPlate
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mac Science rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14601
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.29
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             809.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         8.61
_refine_diff_density_min         -1.88
_refine_diff_density_rms         0.49
_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_all   0.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         0
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_obs          0.1413
_refine_ls_shift/esd_max         9.9440
_refine_ls_shift/esd_mean        0.4590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.3116P)^2^+1.1329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3765
_reflns_number_observed          3847
_reflns_number_total             5988
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b008170l.txt
_cod_data_source_block           A_TEXRAY.INF_fET3Br.DFBIB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atoms_sites_solution_primary' tag replaced with
'_atom_sites_solution_primary'.

'_atoms_sites_solution_secondary'
tag replaced with '_atom_sites_solution_secondary'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.3116P)^2^+1.1329P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) +
(0.3116P)^2^+1.1329P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C40 H26 Br F2 I2 S24 '
_cod_database_code               7204939