Multicomponent Molecular Conductors with Supramolecular Assembly: Iodine-Containing Neutral Molecules as Building Blocks
Hiroshi M. Yamamoto; Jun-Ichi Yamaura; Reizo Kato; Journal of the American Chemical Society 120 (1998) 5905–5913; doi:10.1021/ja980024u

data_4116736
_publ_contact_author
;
Hiroshi M. Yamamoto
Kato Lab., The Institute for Solid State Physics, 
The University of Tokyo
7-22-1, Roppongi, Minato-ku, Tokyo, 106, Japan  
;
_publ_contact_author_email       ' yhiroshi@kappa.issp.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-3478-6742 '
_publ_contact_author_phone       ' +81-3-3478-6811 (ext.5714) '
_publ_section_title
;
 Multicomponent Molecular Conductors with Supramolecular Assembly:
 Iodine-Containing Neutral Molecules as Building Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5905
_journal_page_last               5913
_journal_paper_doi               10.1021/ja980024u
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C42 H24 Br I22 S24 '
_chemical_formula_structural     (EDT-TTF)4BrI2(TIE)
_chemical_formula_sum            'C42 H24 Br I22 S24'
_chemical_formula_weight         4169.89
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      90
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_audit_creation_date             'Thu Jan  8 21:45:52 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.435(10)
_cell_length_b                   23.4355
_cell_length_c                   8.130(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      11.6
_cell_volume                     4465(3)
_computing_cell_refinement       'AFC Diffractometer Control'
_computing_data_collection       'AFC 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       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02090
_diffrn_orient_matrix_UB_12      -0.03497
_diffrn_orient_matrix_UB_13      0.03663
_diffrn_orient_matrix_UB_21      -0.03706
_diffrn_orient_matrix_UB_22      0.02080
_diffrn_orient_matrix_UB_23      -0.01112
_diffrn_orient_matrix_UB_31      -0.00311
_diffrn_orient_matrix_UB_32      -0.01290
_diffrn_orient_matrix_UB_33      -0.11690
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3754
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         6
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.664
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_density_meas      3.11
_exptl_crystal_description       block
_exptl_crystal_F_000             3722.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         5.28
_refine_diff_density_min         -2.83
_refine_diff_density_rms         0.34
_refine_ls_abs_structure_Flack   0.2(2)
_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   1.126
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_obs          0.0760
_refine_ls_shift/esd_max         1.4950
_refine_ls_shift/esd_mean        0.2180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0536P)^2^+191.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2498
_reflns_number_observed          2228
_reflns_number_total             3754
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ja980024u_8.cif
_cod_data_source_block           HY-226_EDT-TTF/Br/TIE_
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0536P)^2^+191.3405P] 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^) +
(0.0536P)^2^+191.3405P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4464(1)
_cod_original_sg_symbol_H-M      'P 4 21 2 '
_cod_original_formula_sum        'C42 H24 Br I22 S24 '
_cod_database_code               4116736