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_4116730
_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)2Br(DIA)
_chemical_formula_sum            'C22 H16 Br I2 S16'
_chemical_formula_weight         1127.04
_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'
_audit_creation_date             'Sat May 31 01:43:18 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.82(1)
_cell_angle_beta                 106.90(1)
_cell_angle_gamma                82.39(1)
_cell_formula_units_Z            1
_cell_length_a                   7.743(1)
_cell_length_b                   17.651(2)
_cell_length_c                   6.739(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.4
_cell_volume                     865.0(12)
_computing_cell_refinement       'MXC Diffractometer Control'
_computing_data_collection       'MXC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       MXC18
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02522
_diffrn_orient_matrix_UB_12      -0.05621
_diffrn_orient_matrix_UB_13      0.01353
_diffrn_orient_matrix_UB_21      -0.10841
_diffrn_orient_matrix_UB_22      -0.01139
_diffrn_orient_matrix_UB_23      -0.12091
_diffrn_orient_matrix_UB_31      0.07728
_diffrn_orient_matrix_UB_32      -0.00652
_diffrn_orient_matrix_UB_33      -0.09864
_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  2.05
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4306
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.23
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             545.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         6.64
_refine_diff_density_min         -4.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.460
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         10.0210
_refine_ls_shift/esd_mean        0.1190
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          2935
_reflns_number_total             3966
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja980024u_2.cif
_cod_data_source_block           (BEDT-TTF)2Br(Diiodoacetylene)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        864.9(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H16 Br I2 S16 '
_cod_database_code               4116730