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_7204943
_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_sum            'C32 H24 Cl2 I2 S16'
_chemical_formula_weight         1246.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Aug 18 11:24:22 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.928(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.072(2)
_cell_length_b                   14.695(1)
_cell_length_c                   6.2770(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2112.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC 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_22      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
_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'
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_type   none
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_refine_ls_shift/esd_mean        0.0180
_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_number_observed          3986
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_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b008170l.txt
_cod_data_source_block           ET4Cl4pDMBIB2
_cod_depositor_comments
;
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 

2019-01-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2492.43
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2112.6(2)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C64 H48 Cl4 I4 S32 '
_cod_database_code               7204943