#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/67/4116730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116730
loop_
_publ_author_name
'Hiroshi M. Yamamoto'
'Jun-Ichi Yamaura'
'Reizo Kato'
_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       ω-2θ
_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/[σ²(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
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_refinement_flags
I1 0.7705(1) 0.00187(6) 0.2297(2) 0.0389(3) Uani d 1.00 .
Br1 0.5000 0.0000 0.5000 0.0479(7) Uani d 0.50 S
S1 0.7394(6) 0.6109(2) 0.9470(6) 0.042(1) Uani d 1.00 .
S2 0.7739(6) 0.5669(2) 0.5198(6) 0.042(1) Uani d 1.00 .
S3 0.7245(6) 0.4321(2) 0.9834(6) 0.042(1) Uani d 1.00 .
S4 0.7612(6) 0.3880(2) 0.5573(6) 0.042(1) Uani d 1.00 .
S5 0.7459(5) 0.7782(2) 0.9534(6) 0.035(1) Uani d 1.00 .
S6 0.7907(6) 0.7233(2) 0.4432(6) 0.041(1) Uani d 1.00 .
S7 0.7143(6) 0.2749(2) 1.0614(6) 0.042(1) Uani d 1.00 .
S8 0.7649(5) 0.2207(2) 0.5535(6) 0.036(1) Uani d 1.00 .
C1 0.748(2) 0.4621(8) 0.760(2) 0.033(4) Uani d 1.00 .
C2 0.754(2) 0.5366(8) 0.746(2) 0.035(4) Uani d 1.00 .
C3 0.756(2) 0.6850(7) 0.815(2) 0.029(4) Uani d 1.00 .
C4 0.772(2) 0.6647(7) 0.619(2) 0.026(3) Uani d 1.00 .
C5 0.733(2) 0.3338(7) 0.888(2) 0.027(3) Uani d 1.00 .
C6 0.750(2) 0.3135(7) 0.692(2) 0.029(4) Uani d 1.00 .
C7 0.696(2) 0.8353(8) 0.745(2) 0.042(4) Uani d 1.00 .
C8 0.821(2) 0.8156(8) 0.606(2) 0.040(4) Uani d 1.00 .
C9 0.669(2) 0.1856(8) 0.891(2) 0.039(4) Uani d 1.00 .
C10 0.795(2) 0.1616(8) 0.757(2) 0.038(4) Uani d 1.00 .
C11 0.9570 0.0004 0.0430 0.0329 Uiso d 1.00 .
H1 0.7121 0.8890 0.8146 0.0494 Uiso calc 1.00 .
H2 0.5783 0.8317 0.6687 0.0494 Uiso calc 1.00 .
H3 0.7972 0.8561 0.5217 0.0476 Uiso calc 1.00 .
H4 0.9424 0.8167 0.6941 0.0476 Uiso calc 1.00 .
H5 0.6702 0.1453 0.9727 0.0457 Uiso calc 1.00 .
H6 0.5454 0.1907 0.7988 0.0457 Uiso calc 1.00 .
H7 0.7820 0.1082 0.6938 0.0451 Uiso calc 1.00 .
H8 0.9173 0.1633 0.8472 0.0451 Uiso calc 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 22 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 16 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 16 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br 0 1 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
I 0 2 -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 5 -3
0 -7 -4
2 -12 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) S(1) C(3) 96.0(6) 1_555 1_555 1_555 yes
C(2) S(2) C(4) 95.4(6) 1_555 1_555 1_555 yes
C(1) S(3) C(5) 95.7(6) 1_555 1_555 1_555 yes
C(1) S(4) C(6) 95.7(6) 1_555 1_555 1_555 yes
C(3) S(5) C(7) 100.9(7) 1_555 1_555 1_555 yes
C(4) S(6) C(8) 101.9(6) 1_555 1_555 1_555 yes
C(5) S(7) C(9) 101.4(6) 1_555 1_555 1_555 yes
C(6) S(8) C(10) 101.4(7) 1_555 1_555 1_555 yes
S(3) C(1) S(4) 114.6(8) 1_555 1_555 1_555 yes
S(3) C(1) C(2) 122.4(10) 1_555 1_555 1_555 yes
S(4) C(1) C(2) 123(1) 1_555 1_555 1_555 yes
S(1) C(2) S(2) 114.4(8) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 123.2(10) 1_555 1_555 1_555 yes
S(2) C(2) C(1) 122(1) 1_555 1_555 1_555 yes
S(1) C(3) S(5) 115.5(7) 1_555 1_555 1_555 yes
S(1) C(3) C(4) 117.0(10) 1_555 1_555 1_555 yes
S(5) C(3) C(4) 127(1) 1_555 1_555 1_555 yes
S(2) C(4) S(6) 113.7(7) 1_555 1_555 1_555 yes
S(2) C(4) C(3) 117.2(10) 1_555 1_555 1_555 yes
S(6) C(4) C(3) 129(1) 1_555 1_555 1_555 yes
S(3) C(5) S(7) 114.4(7) 1_555 1_555 1_555 yes
S(3) C(5) C(6) 117.0(10) 1_555 1_555 1_555 yes
S(7) C(5) C(6) 128(1) 1_555 1_555 1_555 yes
S(4) C(6) S(8) 114.8(7) 1_555 1_555 1_555 yes
S(4) C(6) C(5) 117.0(10) 1_555 1_555 1_555 yes
S(8) C(6) C(5) 128(1) 1_555 1_555 1_555 yes
S(5) C(7) C(8) 114(1) 1_555 1_555 1_555 yes
S(5) C(7) H(1) 105(1) 1_555 1_555 1_555 no
S(5) C(7) H(2) 109(1) 1_555 1_555 1_555 no
C(8) C(7) H(1) 107(1) 1_555 1_555 1_555 no
C(8) C(7) H(2) 110(1) 1_555 1_555 1_555 no
H(1) C(7) H(2) 109(1) 1_555 1_555 1_555 no
S(6) C(8) C(7) 113.8(10) 1_555 1_555 1_555 yes
S(6) C(8) H(3) 110(1) 1_555 1_555 1_555 no
S(6) C(8) H(4) 110(1) 1_555 1_555 1_555 no
C(7) C(8) H(3) 106(1) 1_555 1_555 1_555 no
C(7) C(8) H(4) 107(1) 1_555 1_555 1_555 no
H(3) C(8) H(4) 108(1) 1_555 1_555 1_555 no
S(7) C(9) C(10) 113.8(10) 1_555 1_555 1_555 yes
S(7) C(9) H(5) 109(1) 1_555 1_555 1_555 no
S(7) C(9) H(6) 109(1) 1_555 1_555 1_555 no
C(10) C(9) H(5) 110(1) 1_555 1_555 1_555 no
C(10) C(9) H(6) 107(1) 1_555 1_555 1_555 no
H(5) C(9) H(6) 105(1) 1_555 1_555 1_555 no
S(8) C(10) C(9) 114.3(10) 1_555 1_555 1_555 yes
S(8) C(10) H(7) 109(1) 1_555 1_555 1_555 no
S(8) C(10) H(8) 109(1) 1_555 1_555 1_555 no
C(9) C(10) H(7) 109(1) 1_555 1_555 1_555 no
C(9) C(10) H(8) 107(1) 1_555 1_555 1_555 no
H(7) C(10) H(8) 106(1) 1_555 1_555 1_555 no
I(1) C(11) C(11) 179.99(3) 1_555 1_555 2_755 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I(1) C(11) 2.168(1) 1_555 1_555 yes
S(1) C(2) 1.74(1) 1_555 1_555 yes
S(1) C(3) 1.74(1) 1_555 1_555 yes
S(2) C(2) 1.75(1) 1_555 1_555 yes
S(2) C(4) 1.74(1) 1_555 1_555 yes
S(3) C(1) 1.74(1) 1_555 1_555 yes
S(3) C(5) 1.74(1) 1_555 1_555 yes
S(4) C(1) 1.74(1) 1_555 1_555 yes
S(4) C(6) 1.75(1) 1_555 1_555 yes
S(5) C(3) 1.75(1) 1_555 1_555 yes
S(5) C(7) 1.79(2) 1_555 1_555 yes
S(6) C(4) 1.75(1) 1_555 1_555 yes
S(6) C(8) 1.81(2) 1_555 1_555 yes
S(7) C(5) 1.74(1) 1_555 1_555 yes
S(7) C(9) 1.79(2) 1_555 1_555 yes
S(8) C(6) 1.75(1) 1_555 1_555 yes
S(8) C(10) 1.80(1) 1_555 1_555 yes
C(1) C(2) 1.34(2) 1_555 1_555 yes
C(3) C(4) 1.35(2) 1_555 1_555 yes
C(5) C(6) 1.35(2) 1_555 1_555 yes
C(7) C(8) 1.50(2) 1_555 1_555 yes
C(9) C(10) 1.50(2) 1_555 1_555 yes
C(11) C(11) 0.9996(1) 1_555 2_755 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
I(1) Br(1) 3.156(1) 1_555 1_555
Br(1) C(7) 3.54(2) 1_555 1_545
Br(1) C(7) 3.54(2) 1_555 2_666
S(1) S(6) 3.528(5) 1_555 1_556
S(4) S(7) 3.534(5) 1_555 1_554
S(5) S(6) 3.505(5) 1_555 1_556
S(7) S(8) 3.505(5) 1_555 1_556
C(10) C(11) 3.47(1) 1_555 2_756
C(10) C(11) 3.59(1) 1_555 1_556
