#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/11/7051188.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_7051188
loop_
_publ_author_name
'Thomas Devic'
'Josep N. Bertran'
'Benoît Domercq'
'Enric Canadell'
'Narcis Avarvari'
'Pascale Auban-Senzier'
'Marc Fourmigué'
_publ_section_title
;
 Cation radical salts of cyano(ethylenedithio)tetrathiafulvalene with
 halogenated anions: annihilation of the CN···Hal
 interaction and stabilisation of conducting, antiferromagnetic square
 or chain-type salts
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1418
_journal_page_last               1424
_journal_paper_doi               10.1039/b104640n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C9H5NS6, AuBr4'
_chemical_formula_sum            'C9 H5 Au Br4 N S6'
_chemical_formula_weight         836.11
_chemical_name_common            'EDT-TTF-CN, AuBr4'
_chemical_name_systematic
; 
3-cyano -3',4'-ethylenedithiotetrathiafulvalene, tetrabromoaurate (III)   
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.98(3)
_cell_angle_beta                 93.63(3)
_cell_angle_gamma                114.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7596(16)
_cell_length_b                   8.3250(17)
_cell_length_c                   16.245(3)
_cell_measurement_reflns_used    5982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.55
_cell_volume                     944.0(4)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 1.4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9269
_diffrn_reflns_theta_full        25.83
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    16.911
_exptl_absorpt_correction_T_max  0.2197
_exptl_absorpt_correction_T_min  0.0943
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.534
_refine_diff_density_min         -3.349
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2363
_reflns_number_total             3409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104640n.txt
_cod_data_source_block           tde297absm
_cod_original_cell_volume        944.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5000 0.0000 0.5000 0.03117(18) Uani 1 2 d S . .
Br1 Br 0.5065(2) 0.28600(17) 0.47430(9) 0.0518(4) Uani 1 1 d . . .
Br2 Br 0.81297(17) 0.09041(17) 0.45325(9) 0.0506(4) Uani 1 1 d . . .
Au2 Au 0.5000 0.5000 0.0000 0.03242(19) Uani 1 2 d S . .
Br3 Br 0.2748(2) 0.4100(2) 0.10230(10) 0.0651(4) Uani 1 1 d . . .
Br4 Br 0.5814(3) 0.2564(2) 0.02325(11) 0.0718(5) Uani 1 1 d . . .
S1 S -0.0013(4) 0.5695(4) 0.3817(2) 0.0457(8) Uani 1 1 d . . .
S2 S -0.3152(4) 0.4296(4) 0.2490(2) 0.0447(8) Uani 1 1 d . . .
S3 S 0.1372(4) 0.2701(4) 0.3116(2) 0.0390(7) Uani 1 1 d . . .
S4 S -0.1881(4) 0.1311(4) 0.1868(2) 0.0466(8) Uani 1 1 d . . .
S5 S 0.2638(5) -0.0124(5) 0.2668(2) 0.0481(8) Uani 1 1 d . . .
S6 S -0.1216(5) -0.1678(5) 0.1184(3) 0.0767(15) Uani 1 1 d . . .
C1 C -0.1521(17) 0.6708(16) 0.3771(9) 0.044(3) Uani 1 1 d . . .
H1 H -0.1350 0.7657 0.4155 0.053 Uiso 1 1 calc R . .
C2 C -0.2957(16) 0.6089(15) 0.3162(8) 0.039(3) Uani 1 1 d . . .
C3 C -0.1188(16) 0.4170(15) 0.2965(7) 0.036(3) Uani 1 1 d . . .
C4 C -0.0604(16) 0.2879(15) 0.2688(8) 0.038(3) Uani 1 1 d . . .
C5 C 0.1011(15) 0.0758(15) 0.2509(8) 0.038(3) Uani 1 1 d . . .
C6 C -0.0526(17) 0.0142(16) 0.1919(8) 0.043(3) Uani 1 1 d . . .
C7 C 0.255(2) -0.110(3) 0.1632(9) 0.068(5) Uani 1 1 d . . .
C8 C 0.068(3) -0.241(3) 0.1286(15) 0.058(8) Uiso 0.74(5) 1 d P . .
C80 C 0.097(7) -0.148(8) 0.096(4) 0.05(2) Uiso 0.26(5) 1 d P . .
C9 C -0.4292(18) 0.6793(17) 0.3040(8) 0.048(3) Uani 1 1 d . . .
N1 N -0.5399(19) 0.7370(19) 0.2915(9) 0.074(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
Br2 Au1 Br2 180.0 2_656 . ?
Br2 Au1 Br1 89.87(6) 2_656 . ?
Br2 Au1 Br1 90.13(6) . . ?
Br2 Au1 Br1 90.13(6) 2_656 2_656 ?
Br2 Au1 Br1 89.87(6) . 2_656 ?
Br1 Au1 Br1 180.0 . 2_656 ?
Br3 Au2 Br3 180.0 . 2_665 ?
Br3 Au2 Br4 89.75(6) . 2_665 ?
Br3 Au2 Br4 90.25(6) 2_665 2_665 ?
Br3 Au2 Br4 90.25(6) . . ?
Br3 Au2 Br4 89.75(6) 2_665 . ?
Br4 Au2 Br4 180.0 2_665 . ?
C1 S1 C3 94.6(6) . . ?
C3 S2 C2 94.3(5) . . ?
C4 S3 C5 96.4(5) . . ?
C6 S4 C4 95.9(5) . . ?
C5 S5 C7 100.1(7) . . ?
C80 S6 C6 99.7(18) . . ?
C80 S6 C8 30(2) . . ?
C6 S6 C8 105.2(8) . . ?
C2 C1 S1 117.7(9) . . ?
C1 C2 C9 124.3(11) . . ?
C1 C2 S2 117.0(9) . . ?
C9 C2 S2 118.7(9) . . ?
C4 C3 S2 121.5(8) . . ?
C4 C3 S1 122.1(8) . . ?
S2 C3 S1 116.4(7) . . ?
C3 C4 S3 124.2(9) . . ?
C3 C4 S4 120.8(8) . . ?
S3 C4 S4 115.1(7) . . ?
C6 C5 S5 127.0(9) . . ?
C6 C5 S3 114.8(9) . . ?
S5 C5 S3 118.2(7) . . ?
C5 C6 S4 117.7(9) . . ?
C5 C6 S6 126.7(10) . . ?
S4 C6 S6 115.6(7) . . ?
C8 C7 C80 36(2) . . ?
C8 C7 S5 114.7(14) . . ?
C80 C7 S5 124(2) . . ?
C80 C8 C7 75(4) . . ?
C80 C8 S6 68(4) . . ?
C7 C8 S6 117.3(16) . . ?
C8 C80 C7 68(4) . . ?
C8 C80 S6 82(4) . . ?
C7 C80 S6 121(4) . . ?
N1 C9 C2 178.2(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br2 2.4103(15) 2_656 ?
Au1 Br2 2.4103(15) . ?
Au1 Br1 2.4259(14) . ?
Au1 Br1 2.4259(14) 2_656 ?
Au2 Br3 2.4106(17) . ?
Au2 Br3 2.4106(17) 2_665 ?
Au2 Br4 2.4107(15) 2_665 ?
Au2 Br4 2.4107(15) . ?
S1 C1 1.708(12) . ?
S1 C3 1.726(11) . ?
S2 C3 1.711(11) . ?
S2 C2 1.734(12) . ?
S3 C4 1.711(11) . ?
S3 C5 1.741(12) . ?
S4 C6 1.711(13) . ?
S4 C4 1.720(12) . ?
S5 C5 1.722(11) . ?
S5 C7 1.801(14) . ?
S6 C80 1.70(5) . ?
S6 C6 1.729(12) . ?
S6 C8 1.82(2) . ?
C1 C2 1.338(16) . ?
C2 C9 1.400(16) . ?
C3 C4 1.390(15) . ?
C5 C6 1.369(16) . ?
C7 C8 1.44(2) . ?
C7 C80 1.50(5) . ?
C8 C80 0.92(6) . ?
C9 N1 1.161(16) . ?
