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_7204942
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 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_sum            'C40 H24 Br F4 I2 S24'
_chemical_formula_weight         1683.78
_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             'Fri Dec 25 06:57:19 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                105.250(4)
_cell_angle_beta                 112.817(5)
_cell_angle_gamma                82.455(4)
_cell_formula_units_Z            2
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_cell_length_b                   19.128(2)
_cell_length_c                   12.4640(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2792.9(4)
_computing_cell_refinement       'MXC Diffractometer Control'
_computing_data_collection       'MXC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Mac Sciecne DIP320'
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_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
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_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_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
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_number            23512
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_diffrn_standards_decay_%        0.00
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_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b008170l.txt
_cod_data_source_block           ET3Br.TFBIB
_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 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

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 H24 Br F4 I2 S24 '
_cod_database_code               7204942