#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/67/4116735.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_4116735
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     (EDT-TTF)4Br2I3TIE
_chemical_formula_sum            'C34 H24 Br2 I7 S24'
_chemical_formula_weight         2250.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Jan  8 21:39:30 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 117.54(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.090(4)
_cell_length_b                   13.932(2)
_cell_length_c                   15.307(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      13.9
_cell_volume                     6068.0(15)
_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       'MAC Science DIP320'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'imaging plate'
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6123
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_description       block
_exptl_crystal_F_000             4212.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.534
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         9.8940
_refine_ls_shift/esd_mean        0.0330
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0385
_reflns_number_observed          3897
_reflns_number_total             6123
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja980024u_7.cif
_cod_data_source_block           (EDT-TTF)4Br2I3TIE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6068(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C34 H24 Br2 I7 S24 '
_cod_database_code               4116735
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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
I(1) 0.25955(2) 0.18140(4) 0.85848(4) 0.0447(2) Uani d 1.00 .
I(2) 0.25943(2) 0.08229(4) 1.06837(4) 0.0438(2) Uani d 1.00 .
I(3) 0.39830(2) 0.18716(4) 0.15832(4) 0.0470(2) Uani d 1.00 .
I(4) 0.5000 0.18983(5) 0.2500 0.0280(2) Uani d 0.50 S
Br(1) 0.26201(3) 0.13022(6) 0.65328(6) 0.0452(3) Uani d 1.00 .
S(1) 0.58922(8) 0.5979(2) 0.4979(2) 0.0576(8) Uani d 1.00 .
S(2) 0.57128(8) 0.3943(2) 0.4497(2) 0.0535(7) Uani d 1.00 .
S(3) 0.47809(8) 0.6412(2) 0.3651(2) 0.0694(8) Uani d 1.00 .
S(4) 0.46022(7) 0.4360(1) 0.3263(2) 0.0464(7) Uani d 1.00 .
S(5) 0.3802(1) 0.7016(2) 0.2456(3) 0.105(1) Uani d 1.00 .
S(6) 0.35792(8) 0.4542(2) 0.2075(2) 0.0618(8) Uani d 1.00 .
S(7) 0.56255(6) 0.1410(1) 0.5227(1) 0.0342(6) Uani d 1.00 .
S(8) 0.56628(6) 0.0323(2) 0.6882(1) 0.0350(6) Uani d 1.00 .
S(9) 0.44977(6) 0.1691(1) 0.4397(1) 0.0288(5) Uani d 1.00 .
S(10) 0.45559(6) 0.0628(1) 0.6078(1) 0.0337(6) Uani d 1.00 .
S(11) 0.34771(6) 0.2021(2) 0.3475(1) 0.0418(6) Uani d 1.00 .
S(12) 0.35525(7) 0.0740(2) 0.5535(2) 0.0522(7) Uani d 1.00 .
C(1) 0.5478(3) 0.5079(6) 0.4365(6) 0.042(3) Uani d 1.00 .
C(2) 0.5013(3) 0.5270(6) 0.3830(6) 0.044(3) Uani d 1.00 .
C(3) 0.6368(3) 0.5208(7) 0.5423(6) 0.056(3) Uani d 1.00 .
C(4) 0.6288(3) 0.4294(7) 0.5206(7) 0.060(3) Uani d 1.00 .
C(5) 0.4202(3) 0.6059(6) 0.2882(7) 0.058(3) Uani d 1.00 .
C(6) 0.4116(3) 0.5137(6) 0.2727(6) 0.043(3) Uani d 1.00 .
C(7) 0.3293(4) 0.6424(9) 0.1609(9) 0.098(4) Uani d 1.00 .
C(8) 0.3185(3) 0.5520(8) 0.1875(9) 0.086(4) Uani d 1.00 .
C(9) 0.5327(2) 0.0976(5) 0.5828(5) 0.022(2) Uani d 1.00 .
C(10) 0.4850(2) 0.1102(5) 0.5485(5) 0.026(2) Uani d 1.00 .
C(11) 0.6164(2) 0.0988(5) 0.6072(6) 0.032(2) Uani d 1.00 .
C(12) 0.6183(2) 0.0504(6) 0.6835(6) 0.038(2) Uani d 1.00 .
C(13) 0.3978(2) 0.1527(5) 0.4463(5) 0.028(2) Uani d 1.00 .
C(14) 0.4004(2) 0.1036(5) 0.5244(5) 0.031(2) Uani d 1.00 .
C(15) 0.3022(2) 0.1429(6) 0.3637(6) 0.040(2) Uani d 1.00 .
C(16) 0.3090(3) 0.1494(6) 0.4688(6) 0.045(3) Uani d 1.00 .
C(17) 0.2537(3) 0.2086(5) 0.9897(7) 0.047(3) Uani d 1.00 .
H(1) 0.6685 0.5427 0.5825 0.0666 Uiso calc 1.00 .
H(2) 0.6543 0.3809 0.5435 0.0704 Uiso calc 1.00 .
H(3) 0.3030 0.6843 0.1434 0.1109 Uiso calc 1.00 .
H(4) 0.3324 0.6306 0.1019 0.1109 Uiso calc 1.00 .
H(5) 0.2874 0.5341 0.1395 0.1025 Uiso calc 1.00 .
H(6) 0.3165 0.5634 0.2491 0.1025 Uiso calc 1.00 .
H(7) 0.6441 0.1106 0.5977 0.0379 Uiso calc 1.00 .
H(8) 0.6480 0.0265 0.7343 0.0477 Uiso calc 1.00 .
H(9) 0.2716 0.1686 0.3191 0.0497 Uiso calc 1.00 .
H(10) 0.3010 0.0748 0.3476 0.0497 Uiso calc 1.00 .
H(11) 0.2801 0.1335 0.4714 0.0540 Uiso calc 1.00 .
H(12) 0.3161 0.2154 0.4904 0.0540 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 0 136 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 96 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 96 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br 0 8 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
I 0 28 -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
I(3) I(4) I(3) 178.53(4) 1_555 1_555 2_655 yes
C(1) S(1) C(3) 94.5(4) 1_555 1_555 1_555 yes
C(1) S(2) C(4) 95.5(4) 1_555 1_555 1_555 yes
C(2) S(3) C(5) 95.5(4) 1_555 1_555 1_555 yes
C(2) S(4) C(6) 95.1(4) 1_555 1_555 1_555 yes
C(5) S(5) C(7) 100.8(5) 1_555 1_555 1_555 yes
C(6) S(6) C(8) 99.8(4) 1_555 1_555 1_555 yes
C(9) S(7) C(11) 95.3(3) 1_555 1_555 1_555 yes
C(9) S(8) C(12) 94.7(4) 1_555 1_555 1_555 yes
C(10) S(9) C(13) 95.7(3) 1_555 1_555 1_555 yes
C(10) S(10) C(14) 96.2(3) 1_555 1_555 1_555 yes
C(13) S(11) C(15) 100.4(3) 1_555 1_555 1_555 yes
C(14) S(12) C(16) 100.6(4) 1_555 1_555 1_555 yes
S(1) C(1) S(2) 114.4(4) 1_555 1_555 1_555 yes
S(1) C(1) C(2) 122.3(6) 1_555 1_555 1_555 yes
S(2) C(1) C(2) 123.4(6) 1_555 1_555 1_555 yes
S(3) C(2) S(4) 114.8(5) 1_555 1_555 1_555 yes
S(3) C(2) C(1) 123.5(6) 1_555 1_555 1_555 yes
S(4) C(2) C(1) 121.7(6) 1_555 1_555 1_555 yes
S(1) C(3) C(4) 118.0(7) 1_555 1_555 1_555 yes
S(1) C(3) H(1) 122.3(9) 1_555 1_555 1_555 no
C(4) C(3) H(1) 119.7(10) 1_555 1_555 1_555 no
S(2) C(4) C(3) 117.5(7) 1_555 1_555 1_555 yes
S(2) C(4) H(2) 119.9(8) 1_555 1_555 1_555 no
C(3) C(4) H(2) 122.6(9) 1_555 1_555 1_555 no
S(3) C(5) S(5) 113.8(5) 1_555 1_555 1_555 yes
S(3) C(5) C(6) 117.7(7) 1_555 1_555 1_555 yes
S(5) C(5) C(6) 128.4(7) 1_555 1_555 1_555 yes
S(4) C(6) S(6) 113.7(5) 1_555 1_555 1_555 yes
S(4) C(6) C(5) 116.9(6) 1_555 1_555 1_555 yes
S(6) C(6) C(5) 129.4(7) 1_555 1_555 1_555 yes
S(5) C(7) C(8) 118.3(9) 1_555 1_555 1_555 yes
S(5) C(7) H(3) 108(1) 1_555 1_555 1_555 no
S(5) C(7) H(4) 108.1(10) 1_555 1_555 1_555 no
C(8) C(7) H(3) 108(1) 1_555 1_555 1_555 no
C(8) C(7) H(4) 105(1) 1_555 1_555 1_555 no
H(3) C(7) H(4) 107(1) 1_555 1_555 1_555 no
S(6) C(8) C(7) 118.5(9) 1_555 1_555 1_555 yes
S(6) C(8) H(5) 109.6(8) 1_555 1_555 1_555 no
S(6) C(8) H(6) 108.2(8) 1_555 1_555 1_555 no
C(7) C(8) H(5) 108(1) 1_555 1_555 1_555 no
C(7) C(8) H(6) 105(1) 1_555 1_555 1_555 no
H(5) C(8) H(6) 105(1) 1_555 1_555 1_555 no
S(7) C(9) S(8) 115.1(4) 1_555 1_555 1_555 yes
S(7) C(9) C(10) 123.2(5) 1_555 1_555 1_555 yes
S(8) C(9) C(10) 121.7(5) 1_555 1_555 1_555 yes
S(9) C(10) S(10) 114.7(4) 1_555 1_555 1_555 yes
S(9) C(10) C(9) 122.9(5) 1_555 1_555 1_555 yes
S(10) C(10) C(9) 122.3(5) 1_555 1_555 1_555 yes
S(7) C(11) C(12) 117.4(5) 1_555 1_555 1_555 yes
S(7) C(11) H(7) 119.8(6) 1_555 1_555 1_555 no
C(12) C(11) H(7) 122.8(7) 1_555 1_555 1_555 no
S(8) C(12) C(11) 117.4(6) 1_555 1_555 1_555 yes
S(8) C(12) H(8) 122.0(7) 1_555 1_555 1_555 no
C(11) C(12) H(8) 120.7(8) 1_555 1_555 1_555 no
S(9) C(13) S(11) 114.9(4) 1_555 1_555 1_555 yes
S(9) C(13) C(14) 116.9(5) 1_555 1_555 1_555 yes
S(11) C(13) C(14) 128.3(5) 1_555 1_555 1_555 yes
S(10) C(14) S(12) 114.8(4) 1_555 1_555 1_555 yes
S(10) C(14) C(13) 116.5(5) 1_555 1_555 1_555 yes
S(12) C(14) C(13) 128.8(6) 1_555 1_555 1_555 yes
S(11) C(15) C(16) 112.9(5) 1_555 1_555 1_555 yes
S(11) C(15) H(9) 110.9(6) 1_555 1_555 1_555 no
S(11) C(15) H(10) 110.5(6) 1_555 1_555 1_555 no
C(16) C(15) H(9) 109.1(7) 1_555 1_555 1_555 no
C(16) C(15) H(10) 107.2(7) 1_555 1_555 1_555 no
H(9) C(15) H(10) 105.9(7) 1_555 1_555 1_555 no
S(12) C(16) C(15) 113.4(5) 1_555 1_555 1_555 yes
S(12) C(16) H(11) 108.8(6) 1_555 1_555 1_555 no
S(12) C(16) H(12) 108.9(7) 1_555 1_555 1_555 no
C(15) C(16) H(11) 110.8(8) 1_555 1_555 1_555 no
C(15) C(16) H(12) 108.4(7) 1_555 1_555 1_555 no
H(11) C(16) H(12) 106.2(7) 1_555 1_555 1_555 no
I(1) C(17) I(2) 111.7(4) 1_555 1_555 1_555 yes
I(1) C(17) C(17) 120.9(10) 1_555 1_555 7_557 yes
I(2) C(17) C(17) 127(1) 1_555 1_555 7_557 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(17) 2.135(9) 1_555 1_555 yes
I(2) C(17) 2.093(8) 1_555 1_555 yes
I(3) I(4) 2.8959(7) 1_555 1_555 yes
S(1) C(1) 1.751(8) 1_555 1_555 yes
S(1) C(3) 1.728(10) 1_555 1_555 yes
S(2) C(1) 1.724(8) 1_555 1_555 yes
S(2) C(4) 1.724(9) 1_555 1_555 yes
S(3) C(2) 1.724(8) 1_555 1_555 yes
S(3) C(5) 1.749(9) 1_555 1_555 yes
S(4) C(2) 1.745(8) 1_555 1_555 yes
S(4) C(6) 1.759(8) 1_555 1_555 yes
S(5) C(5) 1.754(9) 1_555 1_555 yes
S(5) C(7) 1.75(1) 1_555 1_555 yes
S(6) C(6) 1.750(8) 1_555 1_555 yes
S(6) C(8) 1.79(1) 1_555 1_555 yes
S(7) C(9) 1.716(7) 1_555 1_555 yes
S(7) C(11) 1.715(8) 1_555 1_555 yes
S(8) C(9) 1.727(7) 1_555 1_555 yes
S(8) C(12) 1.723(8) 1_555 1_555 yes
S(9) C(10) 1.728(7) 1_555 1_555 yes
S(9) C(13) 1.732(7) 1_555 1_555 yes
S(10) C(10) 1.716(7) 1_555 1_555 yes
S(10) C(14) 1.731(7) 1_555 1_555 yes
S(11) C(13) 1.759(7) 1_555 1_555 yes
S(11) C(15) 1.793(8) 1_555 1_555 yes
S(12) C(14) 1.752(7) 1_555 1_555 yes
S(12) C(16) 1.791(8) 1_555 1_555 yes
C(1) C(2) 1.36(1) 1_555 1_555 yes
C(3) C(4) 1.31(1) 1_555 1_555 yes
C(5) C(6) 1.31(1) 1_555 1_555 yes
C(7) C(8) 1.42(2) 1_555 1_555 yes
C(9) C(10) 1.380(9) 1_555 1_555 yes
C(11) C(12) 1.32(1) 1_555 1_555 yes
C(13) C(14) 1.346(10) 1_555 1_555 yes
C(15) C(16) 1.52(1) 1_555 1_555 yes
C(17) C(17) 1.25(2) 1_555 7_557 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(3) I(4) 2.8959(7) 1_555 1_555
I(1) Br(1) 3.257(1) 1_555 1_555
I(2) Br(1) 3.219(1) 1_555 4_555
I(3) S(7) 3.590(2) 1_555 2_655
S(1) C(13) 3.557(8) 1_555 3_666
S(5) C(11) 3.548(8) 1_555 3_666
S(7) S(10) 3.363(3) 1_555 3_656
S(8) S(9) 3.322(3) 1_555 3_656
S(8) S(10) 3.529(3) 1_555 2_656
C(9) C(10) 3.419(9) 1_555 3_656
C(11) C(14) 3.36(1) 1_555 3_656
C(11) C(13) 3.58(1) 1_555 3_656
C(12) C(13) 3.36(1) 1_555 3_656
