#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204142.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_7204142
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            'C8.5 H5 Au0.5 N2 S3 Se2'
_chemical_formula_weight         487.73
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.437(9)
_cell_length_b                   10.9810(10)
_cell_length_c                   10.854(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2672.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    13.5433
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3807
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    11.435
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8278
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.416
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1768
_reflns_number_total             3392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102220m.txt
_cod_data_source_block           (ttf)3[Au(pds)2]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+0.0000P] 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^)+(0.0839P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C8.50 H5 Au0.50 N2 S3 Se2'
_cod_database_code               7204142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Au Au 0.18212(3) 0.0000 0.44764(7) 0.0346(2) Uani 1 d S . .
Se1 Se 0.16297(7) 0.15663(11) 0.29326(12) 0.0473(4) Uani 1 d . . .
Se2 Se 0.20048(7) 0.15752(11) 0.60145(12) 0.0473(4) Uani 1 d . . .
C1 C 0.1246(5) 0.0633(10) 0.1655(10) 0.038(3) Uani 1 d . . .
N1 N 0.1019(5) 0.1273(10) 0.0742(9) 0.047(3) Uani 1 d . . .
C2 C 0.0796(6) 0.0649(13) -0.0181(13) 0.061(4) Uani 1 d . . .
H2 H 0.0632 0.1061 -0.0859 0.073 Uiso 1 calc R . .
C3 C 0.2132(6) 0.0670(11) 0.7457(11) 0.046(3) Uani 1 d . . .
N2 N 0.2234(5) 0.1283(12) 0.8497(10) 0.056(3) Uani 1 d . . .
C4 C 0.2332(6) 0.0594(12) 0.9538(12) 0.058(4) Uani 1 d . . .
H4 H 0.2402 0.0995 1.0283 0.070 Uiso 1 calc R . .
C5 C 0.4375(8) 0.0000 0.1940(17) 0.043(4) Uani 1 d S . .
C6 C 0.4991(8) 0.0000 0.1733(15) 0.042(4) Uani 1 d S . .
S1 S 0.53959(15) 0.1339(3) 0.1532(3) 0.0439(8) Uani 1 d . . .
C7 C 0.6065(6) 0.0598(12) 0.1215(11) 0.052(4) Uani 1 d . . .
H7 H 0.6408 0.1037 0.1052 0.063 Uiso 1 calc R . .
S2 S 0.39924(15) 0.1335(3) 0.2085(3) 0.0470(8) Uani 1 d . . .
C8 C 0.3286(6) 0.0603(11) 0.2263(11) 0.052(3) Uani 1 d . . .
H8 H 0.2937 0.1047 0.2351 0.062 Uiso 1 calc R . .
S3 S 0.42995(14) 0.1326(3) 0.5279(3) 0.0402(7) Uani 1 d . . .
C9 C 0.4693(7) 0.0000 0.5123(13) 0.030(3) Uani 1 d S . .
C10 C 0.3618(5) 0.0611(11) 0.5473(10) 0.039(3) Uani 1 d . . .
H10 H 0.3270 0.1054 0.5573 0.047 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
Se2 Au Se2 90.76(7) . 2 ?
Se2 Au Se1 179.50(6) . 2 ?
Se2 Au Se1 89.57(5) 2 2 ?
Se2 Au Se1 89.57(5) . . ?
Se2 Au Se1 179.50(6) 2 . ?
Se1 Au Se1 90.10(7) 2 . ?
C1 Se1 Au 100.8(3) . . ?
C3 Se2 Au 102.4(4) . . ?
N1 C1 C1 122.6(7) . 2 ?
N1 C1 Se1 114.8(8) . . ?
C1 C1 Se1 122.5(3) 2 . ?
C2 N1 C1 115.6(11) . . ?
N1 C2 C2 121.8(8) . 2 ?
N2 C3 C3 120.4(8) . 2 ?
N2 C3 Se2 117.4(10) . . ?
C3 C3 Se2 122.1(4) 2 . ?
C3 N2 C4 116.1(12) . . ?
C4 C4 N2 123.5(7) 2 . ?
C6 C5 S2 120.9(5) . 2 ?
C6 C5 S2 120.9(5) . . ?
S2 C5 S2 118.2(11) 2 . ?
C5 C6 S1 122.5(5) . . ?
C5 C6 S1 122.5(5) . 2 ?
S1 C6 S1 114.7(10) . 2 ?
C6 S1 C7 94.9(7) . . ?
C7 C7 S1 117.7(4) 2 . ?
C5 S2 C8 94.2(7) . . ?
C8 C8 S2 116.7(4) 2 . ?
C9 S3 C10 94.9(6) . . ?
C9 C9 S3 121.8(4) 5_656 2 ?
C9 C9 S3 121.8(4) 5_656 . ?
S3 C9 S3 116.4(9) 2 . ?
C10 C10 S3 116.9(4) 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
Au Se2 2.4302(15) . ?
Au Se2 2.4302(15) 2 ?
Au Se1 2.4301(15) 2 ?
Au Se1 2.4301(15) . ?
Se1 C1 1.909(11) . ?
Se2 C3 1.869(12) . ?
C1 N1 1.305(14) . ?
C1 C1 1.39(2) 2 ?
N1 C2 1.301(15) . ?
C2 C2 1.43(3) 2 ?
C3 N2 1.328(15) . ?
C3 C3 1.47(3) 2 ?
N2 C4 1.371(16) . ?
C4 C4 1.30(3) 2 ?
C5 C6 1.41(2) . ?
C5 S2 1.708(10) 2 ?
C5 S2 1.708(10) . ?
C6 S1 1.746(10) . ?
C6 S1 1.746(10) 2 ?
S1 C7 1.750(13) . ?
C7 C7 1.31(3) 2 ?
S2 C8 1.792(13) . ?
C8 C8 1.32(3) 2 ?
S3 C9 1.714(8) . ?
S3 C10 1.737(11) . ?
C9 C9 1.41(3) 5_656 ?
C9 S3 1.714(8) 2 ?
C10 C10 1.34(2) 2 ?
