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_7204941
_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            'C40 H28 Br I2 S24'
_chemical_formula_weight         1615.81
_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'
_cell_angle_alpha                95.75(2)
_cell_angle_beta                 106.92(2)
_cell_angle_gamma                86.66(2)
_cell_formula_units_Z            1
_cell_length_a                   10.193(2)
_cell_length_b                   15.034(3)
_cell_length_c                   9.423(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.2
_cell_volume                     1373.9(5)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0010
_diffrn_measured_fraction_theta_max 1.0010
_diffrn_measurement_device_type  'MacScience MXC18'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10570
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         9.64
_refine_diff_density_min         -1.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.335
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4819
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          11.2840
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4819
_reflns_number_total             9947
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b008170l.txt
_cod_data_source_block           ET3Br.pBIBd4
_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:

'_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 H28 Br I2 S24 '
_cod_database_code               7204941