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_4116733
_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_structural     (BEDT-TTF)6(AuBr2)6Br(TIE)3
_chemical_formula_sum            'C66 H48 Au6 Br13 I12 S48'
_chemical_formula_weight         6123.39
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             'Sat Aug 16 20:42:11 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.268(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.278(4)
_cell_length_b                   25.412(3)
_cell_length_c                   7.954(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      14.1
_cell_volume                     6917(2)
_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       MXC18
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00706
_diffrn_orient_matrix_UB_12      -0.00636
_diffrn_orient_matrix_UB_13      0.12204
_diffrn_orient_matrix_UB_21      0.02835
_diffrn_orient_matrix_UB_22      0.00094
_diffrn_orient_matrix_UB_23      -0.02332
_diffrn_orient_matrix_UB_31      0.00046
_diffrn_orient_matrix_UB_32      0.03882
_diffrn_orient_matrix_UB_33      0.02049
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MAC Science rotar'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.583
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9313
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -8.37
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_density_meas      2.95(1)
_exptl_crystal_description       plate
_exptl_crystal_F_000             5554.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.30
_refine_diff_density_min         -5.57
_refine_diff_density_rms         0.50
_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   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_obs          0.0962
_refine_ls_shift/esd_max         7.4820
_refine_ls_shift/esd_mean        0.0710
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2662
_reflns_number_observed          3926
_reflns_number_total             8669
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ja980024u_5.cif
_cod_data_source_block           (ET)6(AuBr2)6Br(TIE)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.1748P)^2^+0.0000P] 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^) +
(0.1748P)^2^+0.0000P] 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        6917.50(18)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C66 H48 Au6 Br13 I12 S48 '
_cod_database_code               4116733