#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180372 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204141.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_7204141
loop_
_publ_author_name
'Morgado, Jorge'
'Santos, Isabel C.'
'Veiros, Luís F.'
'Rodrigues, César'
'Henriques, Rui T.'
'Duarte, M. Teresa'
'Alcácer, Luís'
'Almeida, Manuel'
_publ_section_title
;
 Preparation, structural, electrical and magnetic properties of
 tetrathiafulvalene-Au(pds)2 salts (pds = pyrazine-2,3-diselenolate)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2108
_journal_paper_doi               10.1039/b102220m
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C28 H16 Au2 N8 S8 Se8'
_chemical_formula_weight         1746.58
_chemical_name_systematic
; 
? 
;
_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                92.524(10)
_cell_angle_beta                 105.622(9)
_cell_angle_gamma                101.51
_cell_formula_units_Z            2
_cell_length_a                   9.2248(15)
_cell_length_b                   14.095(2)
_cell_length_c                   17.050(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2080.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10351
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    14.477
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.866
_refine_diff_density_min         -4.621
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.00266(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²+65.5396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                5041
_reflns_number_total             10019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102220m.txt
_cod_data_source_block           (ttf)2[Au(pds)2]2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+65.5396P] 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^)+(0.0662P)^2^+65.5396P] 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        2080.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204141
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.36235(9) 0.91778(6) 0.30273(5) 0.0325(2) Uani 1 d . . .
Se1 Se 0.1954(3) 0.87422(16) 0.38931(14) 0.0417(5) Uani 1 d . . .
Se2 Se 0.4509(3) 1.08248(15) 0.36988(14) 0.0397(5) Uani 1 d . . .
Se3 Se 0.2844(3) 0.75217(16) 0.23570(15) 0.0463(6) Uani 1 d . . .
Se4 Se 0.5293(3) 0.96664(17) 0.21734(15) 0.0470(6) Uani 1 d . . .
C1 C 0.246(2) 0.9870(13) 0.4606(12) 0.033(4) Uani 1 d . . .
N1 N 0.173(2) 0.9927(15) 0.5201(11) 0.045(4) Uani 1 d . . .
C3 C 0.206(3) 1.071(2) 0.5677(14) 0.061(7) Uani 1 d . . .
H3 H 0.1620 1.0731 0.6106 0.073 Uiso 1 calc R . .
C2 C 0.348(2) 1.0781(15) 0.4498(13) 0.038(5) Uani 1 d . . .
N2 N 0.378(2) 1.1587(15) 0.5012(11) 0.051(5) Uani 1 d . . .
C4 C 0.307(3) 1.1542(18) 0.5569(18) 0.063(7) Uani 1 d . . .
H4 H 0.3234 1.2101 0.5922 0.076 Uiso 1 calc R . .
C5 C 0.408(2) 0.7605(15) 0.1616(13) 0.037(5) Uani 1 d . . .
C6 C 0.514(2) 0.8440(18) 0.1567(15) 0.051(6) Uani 1 d . . .
N3 N 0.392(2) 0.6779(12) 0.1172(11) 0.041(4) Uani 1 d . . .
N4 N 0.599(2) 0.8494(13) 0.1066(13) 0.048(5) Uani 1 d . . .
C7 C 0.485(3) 0.6845(16) 0.0662(16) 0.054(6) Uani 1 d . . .
H7 H 0.4772 0.6289 0.0325 0.064 Uiso 1 calc R . .
C8 C 0.585(3) 0.7654(18) 0.0614(14) 0.055(6) Uani 1 d . . .
H8 H 0.6467 0.7637 0.0264 0.066 Uiso 1 calc R . .
Au2 Au 0.39241(9) 0.35161(6) 0.22103(5) 0.0376(2) Uani 1 d . . .
Se5 Se 0.3334(3) 0.19160(17) 0.14687(15) 0.0473(6) Uani 1 d . . .
Se6 Se 0.5815(3) 0.40768(17) 0.14793(14) 0.0432(5) Uani 1 d . . .
Se7 Se 0.4432(3) 0.51166(18) 0.29338(14) 0.0452(6) Uani 1 d . . .
Se8 Se 0.2143(3) 0.2961(2) 0.29975(16) 0.0573(7) Uani 1 d . . .
C9 C 0.176(2) 0.1250(18) 0.1877(12) 0.041(5) Uani 1 d . . .
N5 N 0.106(2) 0.0329(15) 0.1519(13) 0.052(5) Uani 1 d . . .
C10 C 0.129(2) 0.1650(19) 0.2510(15) 0.049(6) Uani 1 d . . .
N6 N 0.022(2) 0.117(2) 0.2832(15) 0.076(8) Uani 1 d . . .
C11 C 0.001(3) -0.016(2) 0.1860(18) 0.077(10) Uani 1 d . . .
H11 H -0.0408 -0.0813 0.1677 0.092 Uiso 1 calc R . .
C12 C -0.048(3) 0.026(2) 0.2479(15) 0.066(8) Uani 1 d . . .
H12 H -0.1296 -0.0086 0.2644 0.079 Uiso 1 calc R . .
C13 C 0.669(2) 0.5358(16) 0.2019(13) 0.040(5) Uani 1 d . . .
N7 N 0.787(2) 0.5825(16) 0.1771(14) 0.061(6) Uani 1 d . . .
C14 C 0.622(2) 0.5759(17) 0.2622(13) 0.042(5) Uani 1 d . . .
N8 N 0.684(2) 0.6671(16) 0.3002(13) 0.056(5) Uani 1 d . . .
C15 C 0.847(3) 0.6742(17) 0.2190(19) 0.063(8) Uani 1 d . . .
H15 H 0.9252 0.7136 0.2032 0.075 Uiso 1 calc R . .
C16 C 0.804(3) 0.711(2) 0.2783(16) 0.063(7) Uani 1 d . . .
H16 H 0.8610 0.7711 0.3061 0.076 Uiso 1 calc R . .
S1 S 0.7053(6) 0.5086(4) 0.4678(4) 0.0441(13) Uani 1 d . . .
S2 S 0.8544(7) 0.4119(5) 0.6047(4) 0.0491(14) Uani 1 d . . .
S3 S 0.9821(7) 0.6994(4) 0.5280(4) 0.0471(14) Uani 1 d . . .
S4 S 1.1373(6) 0.6028(4) 0.6613(3) 0.0438(13) Uani 1 d . . .
C17 C 0.860(2) 0.5136(16) 0.5535(12) 0.038(5) Uani 1 d . . .
C18 C 0.983(2) 0.5969(14) 0.5770(11) 0.035(4) Uani 1 d . . .
C19 C 0.611(3) 0.3963(17) 0.4811(13) 0.044(5) Uani 1 d . . .
H19 H 0.5149 0.3665 0.4459 0.053 Uiso 1 calc R . .
C20 C 0.678(2) 0.3542(14) 0.5419(14) 0.041(6) Uani 1 d . . .
H20 H 0.6306 0.2929 0.5514 0.050 Uiso 1 calc R . .
C21 C 1.149(3) 0.7631(17) 0.5932(15) 0.050(6) Uani 1 d . . .
H21 H 1.1891 0.8271 0.5865 0.060 Uiso 1 calc R . .
C22 C 1.220(3) 0.7194(18) 0.6538(15) 0.054(6) Uani 1 d . . .
H22 H 1.3118 0.7514 0.6913 0.065 Uiso 1 calc R . .
S5 S 0.1166(7) 0.8697(5) 0.0325(4) 0.0538(15) Uani 1 d . . .
S6 S 0.2416(8) 0.8134(5) -0.0962(4) 0.0599(17) Uani 1 d . . .
S7 S 0.0211(9) 0.5979(5) -0.1191(4) 0.0651(19) Uani 1 d . . .
S8 S -0.0924(8) 0.6546(5) 0.0136(5) 0.068(2) Uani 1 d . . .
C24 C 0.117(3) 0.7806(15) -0.0368(12) 0.040(5) Uani 1 d . . .
C25 C 0.030(3) 0.6878(14) -0.0454(14) 0.045(5) Uani 1 d . . .
C26 C 0.248(3) 0.9550(15) 0.0064(15) 0.061(8) Uani 1 d . . .
H26 H 0.2805 1.0175 0.0336 0.073 Uiso 1 calc R . .
C27 C 0.304(3) 0.9288(17) -0.0564(15) 0.058(7) Uani 1 d . . .
H27 H 0.3726 0.9730 -0.0754 0.069 Uiso 1 calc R . .
C28 C -0.175(4) 0.542(2) -0.037(2) 0.082(11) Uani 1 d . . .
H28 H -0.2507 0.4997 -0.0206 0.098 Uiso 1 calc R . .
C29 C -0.129(3) 0.5159(18) -0.097(2) 0.082(12) Uani 1 d . . .
H29 H -0.1727 0.4559 -0.1278 0.098 Uiso 1 calc R . .
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'
Se Se -0.0929 2.2259 '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
Se4 Au1 Se1 178.19(9) . . ?
Se4 Au1 Se2 86.83(8) . . ?
Se1 Au1 Se2 91.46(8) . . ?
Se4 Au1 Se3 91.53(8) . . ?
Se1 Au1 Se3 90.19(8) . . ?
Se2 Au1 Se3 177.63(9) . . ?
C1 Se1 Au1 101.5(6) . . ?
C2 Se2 Au1 102.2(7) . . ?
C5 Se3 Au1 100.9(6) . . ?
C6 Se4 Au1 101.6(7) . . ?
N1 C1 C2 116.5(18) . . ?
N1 C1 Se1 120.0(15) . . ?
C2 C1 Se1 122.9(14) . . ?
C3 N1 C1 120(2) . . ?
N1 C3 C4 122(2) . . ?
N2 C2 C1 121.0(19) . . ?
N2 C2 Se2 117.3(16) . . ?
C1 C2 Se2 121.5(15) . . ?
C4 N2 C2 117(2) . . ?
N2 C4 C3 124(2) . . ?
N3 C5 C6 121(2) . . ?
N3 C5 Se3 114.6(16) . . ?
C6 C5 Se3 124.1(17) . . ?
N4 C6 C5 124(2) . . ?
N4 C6 Se4 114.3(16) . . ?
C5 C6 Se4 121.2(18) . . ?
C5 N3 C7 113.8(19) . . ?
C6 N4 C8 115(2) . . ?
C8 C7 N3 125(2) . . ?
C7 C8 N4 121(2) . . ?
Se7 Au2 Se5 178.25(9) . . ?
Se7 Au2 Se8 87.85(9) . . ?
Se5 Au2 Se8 91.33(9) . . ?
Se7 Au2 Se6 91.34(8) . . ?
Se5 Au2 Se6 89.55(8) . . ?
Se8 Au2 Se6 177.22(10) . . ?
C9 Se5 Au2 101.4(8) . . ?
C13 Se6 Au2 100.3(6) . . ?
C14 Se7 Au2 100.6(7) . . ?
C10 Se8 Au2 101.1(7) . . ?
N5 C9 C10 120(2) . . ?
N5 C9 Se5 116.4(15) . . ?
C10 C9 Se5 123.8(19) . . ?
C11 N5 C9 115(2) . . ?
N6 C10 C9 125(3) . . ?
N6 C10 Se8 113(2) . . ?
C9 C10 Se8 122.1(18) . . ?
C10 N6 C12 116(3) . . ?
N5 C11 C12 124(3) . . ?
N6 C12 C11 120(2) . . ?
N7 C13 C14 122(2) . . ?
N7 C13 Se6 113.2(15) . . ?
C14 C13 Se6 124.6(16) . . ?
C13 N7 C15 111(2) . . ?
N8 C14 C13 124(2) . . ?
N8 C14 Se7 113.4(17) . . ?
C13 C14 Se7 122.1(18) . . ?
C16 N8 C14 113(2) . . ?
C16 C15 N7 127(3) . . ?
C15 C16 N8 122(3) . . ?
C19 S1 C17 94.0(11) . . ?
C20 S2 C17 93.5(11) . . ?
C21 S3 C18 94.5(11) . . ?
C22 S4 C18 94.1(11) . . ?
C18 C17 S2 123.6(15) . . ?
C18 C17 S1 120.8(16) . . ?
S2 C17 S1 115.5(12) . . ?
C17 C18 S3 122.8(15) . . ?
C17 C18 S4 121.4(14) . . ?
S3 C18 S4 115.7(12) . . ?
C20 C19 S1 117.4(18) . . ?
C19 C20 S2 119.5(17) . . ?
C22 C21 S3 117.9(18) . . ?
C21 C22 S4 117.7(19) . . ?
C24 S5 C26 95.2(13) . . ?
C27 S6 C24 96.0(12) . . ?
C25 S7 C29 94.4(14) . . ?
C28 S8 C25 96.1(16) . . ?
C25 C24 S5 123.7(17) . . ?
C25 C24 S6 121.2(17) . . ?
S5 C24 S6 115.1(12) . . ?
C24 C25 S8 121.5(17) . . ?
C24 C25 S7 124.3(17) . . ?
S8 C25 S7 114.0(13) . . ?
C27 C26 S5 117.8(18) . . ?
C26 C27 S6 115.8(17) . . ?
C29 C28 S8 118(3) . . ?
C28 C29 S7 117(2) . . ?
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 Se4 2.416(2) . ?
Au1 Se1 2.420(2) . ?
Au1 Se2 2.423(2) . ?
Au1 Se3 2.434(3) . ?
Se1 C1 1.858(19) . ?
Se2 C2 1.86(2) . ?
Se3 C5 1.91(2) . ?
Se4 C6 1.93(3) . ?
C1 N1 1.36(2) . ?
C1 C2 1.48(3) . ?
N1 C3 1.28(3) . ?
C3 C4 1.39(4) . ?
C2 N2 1.34(3) . ?
N2 C4 1.29(3) . ?
C5 N3 1.32(3) . ?
C5 C6 1.40(3) . ?
C6 N4 1.30(3) . ?
N3 C7 1.37(3) . ?
N4 C8 1.35(3) . ?
C7 C8 1.34(3) . ?
Au2 Se7 2.419(3) . ?
Au2 Se5 2.423(3) . ?
Au2 Se8 2.425(3) . ?
Au2 Se6 2.435(2) . ?
Se5 C9 1.88(2) . ?
Se6 C13 1.90(2) . ?
Se7 C14 1.93(2) . ?
Se8 C10 1.91(3) . ?
C9 N5 1.36(3) . ?
C9 C10 1.40(3) . ?
N5 C11 1.35(3) . ?
C10 N6 1.33(3) . ?
N6 C12 1.35(4) . ?
C11 C12 1.41(4) . ?
C13 N7 1.34(3) . ?
C13 C14 1.36(3) . ?
N7 C15 1.38(3) . ?
C14 N8 1.35(3) . ?
N8 C16 1.31(3) . ?
C15 C16 1.30(4) . ?
S1 C19 1.70(2) . ?
S1 C17 1.74(2) . ?
S2 C20 1.71(2) . ?
S2 C17 1.71(2) . ?
S3 C21 1.69(3) . ?
S3 C18 1.702(19) . ?
S4 C22 1.69(3) . ?
S4 C18 1.71(2) . ?
C17 C18 1.41(3) . ?
C19 C20 1.29(3) . ?
C21 C22 1.32(3) . ?
S5 C24 1.69(2) . ?
S5 C26 1.69(2) . ?
S6 C27 1.66(3) . ?
S6 C24 1.74(2) . ?
S7 C25 1.72(2) . ?
S7 C29 1.75(4) . ?
S8 C28 1.70(3) . ?
S8 C25 1.72(2) . ?
C24 C25 1.37(3) . ?
C26 C27 1.38(4) . ?
C28 C29 1.28(5) . ?
