#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343625.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_4343625
loop_
_publ_author_name
'Silva, Rafaela A. L.'
'Santos, Isabel C.'
'Wright, Jonathan'
'Coutinho, Joana T.'
'Pereira, Laura C. J.'
'Lopes, Elsa B.'
'Rabaça, Sandra'
'Vidal-Gancedo, José'
'Rovira, Concepció'
'Almeida, Manuel'
'Belo, Dulce'
_publ_section_title
;
 Dithiophene-TTF Salts; New Ladder Structures and Spin-Ladder Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7000
_journal_page_last               7006
_journal_paper_doi               10.1021/acs.inorgchem.5b01013
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '2(C10 H4 S6), C8 Au N4 S4'
_chemical_formula_sum            'C28 H8 Au N4 S16'
_chemical_formula_weight         1110.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.208(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1678(9)
_cell_length_b                   3.8756(2)
_cell_length_c                   26.0522(11)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.64
_cell_volume                     1705.96(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10363
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.1760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2342
_reflns_number_total             2972
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5b01013_si_001.cif
_cod_data_source_block           isoaua
_cod_depositor_comments
'Adding full bibliography for 4343624--4343626.cif.'
_cod_original_cell_volume        1705.96(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.5000 0.5000 0.01394(10) Uani 1 2 d S . .
S1 S 0.58069(8) 0.7092(4) 0.57480(5) 0.0174(3) Uani 1 1 d . . .
S2 S 0.62883(8) 0.4071(4) 0.48601(5) 0.0168(3) Uani 1 1 d . . .
S3 S 0.75549(8) -0.1266(4) 0.40967(5) 0.0194(3) Uani 1 1 d . . .
S4 S 0.78062(8) 0.1948(4) 0.31049(5) 0.0191(3) Uani 1 1 d . C .
S6 S 0.56358(8) -0.1354(4) 0.36221(5) 0.0200(3) Uani 1 1 d . . .
S7 S 0.59957(8) 0.1835(4) 0.26540(5) 0.0199(3) Uani 1 1 d . D .
N1 N 0.7741(3) 0.9760(16) 0.65491(19) 0.0337(12) Uani 1 1 d . . .
N2 N 0.8480(3) 0.4193(15) 0.5228(2) 0.0383(16) Uani 1 1 d . . .
C1 C 0.6613(3) 0.5944(13) 0.54617(19) 0.0138(13) Uani 1 1 d . . .
C2 C 0.7387(3) 0.6490(15) 0.56838(19) 0.0164(12) Uani 1 1 d . . .
C3 C 0.7994(3) 0.5258(18) 0.5425(2) 0.0233(13) Uani 1 1 d . . .
C4 C 0.7591(3) 0.8270(17) 0.6168(2) 0.0222(13) Uani 1 1 d . . .
C5 C 0.7140(3) 0.0277(17) 0.34773(18) 0.0175(12) Uani 1 1 d . . .
C6 C 0.8630(3) 0.0911(13) 0.35579(18) 0.0148(13) Uani 1 1 d D . .
C7 C 0.8526(3) -0.0615(14) 0.40164(18) 0.0152(13) Uani 1 1 d . C .
C9 C 0.9904(4) -0.013(2) 0.4096(3) 0.0426(17) Uani 1 1 d D . .
H9 H 1.0449 -0.0360 0.4242 0.051 Uiso 1 1 calc R A 1
C10 C 0.6355(3) 0.0222(17) 0.32812(18) 0.0173(11) Uani 1 1 d . . .
C11 C 0.5017(3) 0.0855(13) 0.26704(19) 0.0167(14) Uani 1 1 d . . .
C12 C 0.4852(3) -0.0645(14) 0.31148(19) 0.0170(14) Uani 1 1 d . D .
C14 C 0.3622(3) 0.0036(18) 0.2571(2) 0.0282(13) Uani 1 1 d . . .
H14 H 0.3063 -0.0052 0.2470 0.034 Uiso 1 1 calc R B 1
S5 S 0.95853(18) 0.1503(16) 0.35056(19) 0.0224(10) Uani 0.699(7) 1 d P C 1
C8 C 0.9271(10) -0.118(6) 0.4368(8) 0.023(7) Uani 0.699(7) 1 d PDU C 1
H8 H 0.9335 -0.2066 0.4713 0.027 Uiso 0.699(7) 1 calc PR C 1
C8A C 0.9537(12) 0.107(15) 0.3578(12) 0.030(18) Uani 0.301(7) 1 d PDU C 2
H8A H 0.9803 0.1806 0.3307 0.035 Uiso 0.301(7) 1 calc PR C 2
S5A S 0.9406(7) -0.164(3) 0.4426(4) 0.020(2) Uani 0.301(7) 1 d P C 2
S8 S 0.4224(2) 0.1663(11) 0.2195(2) 0.0181(8) Uani 0.679(8) 1 d P D 1
C13 C 0.4022(13) -0.118(7) 0.3051(9) 0.021(6) Uani 0.679(8) 1 d P D 1
H13 H 0.3768 -0.2250 0.3305 0.025 Uiso 0.679(8) 1 calc PR D 1
C13A C 0.425(2) 0.132(11) 0.2319(13) 0.032(16) Uani 0.321(8) 1 d PU D 2
H13A H 0.4175 0.2299 0.1980 0.038 Uiso 0.321(8) 1 calc PR D 2
S8A S 0.3867(8) -0.167(4) 0.3132(5) 0.017(2) Uani 0.321(8) 1 d P D 2
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'
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'
Au Au -2.0133 8.8022 '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'
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
S1 Au1 S1 180.0 . 3_666
S1 Au1 S2 104.81(5) . 3_666
S1 Au1 S2 75.19(5) 3_666 3_666
S1 Au1 S2 75.19(5) . .
S1 Au1 S2 104.81(5) 3_666 .
S2 Au1 S2 180.00(6) 3_666 .
C1 S1 Au1 87.29(18) . .
C1 S2 Au1 87.45(18) . .
C7 S3 C5 94.7(2) . .
C6 S4 C5 94.1(2) . .
C12 S6 C10 94.6(2) . .
C11 S7 C10 94.7(2) . .
C2 C1 S2 125.5(4) . .
C2 C1 S1 124.4(4) . .
S2 C1 S1 110.1(3) . .
C1 C2 C3 119.1(5) . .
C1 C2 C4 121.0(5) . .
C3 C2 C4 119.8(5) . .
N2 C3 C2 178.0(7) . .
N1 C4 C2 178.2(7) . .
C10 C5 S3 123.9(4) . .
C10 C5 S4 120.1(4) . .
S3 C5 S4 116.0(3) . .
C7 C6 C8A 105.8(9) . .
C7 C6 S5 114.0(4) . .
C8A C6 S5 8.5(12) . .
C7 C6 S4 118.6(4) . .
C8A C6 S4 135.4(9) . .
S5 C6 S4 127.3(3) . .
C6 C7 C8 112.2(8) . .
C6 C7 S3 116.3(4) . .
C8 C7 S3 131.3(7) . .
C6 C7 S5A 113.7(5) . .
C8 C7 S5A 4.7(13) . .
S3 C7 S5A 130.0(4) . .
S5A C9 C8A 118.5(12) . .
S5A C9 C8 12.3(12) . .
C8A C9 C8 107.6(12) . .
S5A C9 S5 125.0(7) . .
C8A C9 S5 6.9(14) . .
C8 C9 S5 113.9(8) . .
S5A C9 H9 111.7 . .
C8A C9 H9 129.3 . .
C8 C9 H9 123.1 . .
S5 C9 H9 123.1 . .
C5 C10 S6 123.9(4) . .
C5 C10 S7 120.5(4) . .
S6 C10 S7 115.6(3) . .
C12 C11 C13A 106.2(15) . .
C12 C11 S8 115.8(5) . .
C13A C11 S8 9.6(15) . .
C12 C11 S7 117.5(4) . .
C13A C11 S7 136.3(15) . .
S8 C11 S7 126.7(3) . .
C11 C12 C13 108.4(9) . .
C11 C12 S6 117.6(4) . .
C13 C12 S6 133.9(9) . .
C11 C12 S8A 117.7(6) . .
C13 C12 S8A 9.3(12) . .
S6 C12 S8A 124.7(5) . .
C13 C14 C13A 103.7(17) . .
C13 C14 S8A 14.1(10) . .
C13A C14 S8A 117.7(16) . .
C13 C14 S8 113.3(8) . .
C13A C14 S8 9.6(15) . .
S8A C14 S8 127.3(6) . .
C13 C14 H14 123.3 . .
C13A C14 H14 133.0 . .
S8A C14 H14 109.3 . .
S8 C14 H14 123.4 . .
C9 S5 C6 92.2(4) . .
C9 C8 C7 107.4(12) . .
C9 C8 H8 126.3 . .
C7 C8 H8 126.3 . .
C9 C8A C6 106.6(15) . .
C9 C8A H8A 126.7 . .
C6 C8A H8A 126.7 . .
C9 S5A C7 94.7(7) . .
C14 S8 C11 90.1(4) . .
C12 C13 C14 112.3(11) . .
C12 C13 H13 123.8 . .
C14 C13 H13 123.8 . .
C14 C13A C11 109(2) . .
C14 C13A H13A 125.3 . .
C11 C13A H13A 125.3 . .
C14 S8A C12 89.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.3274(13) .
Au1 S1 2.3274(13) 3_666
Au1 S2 2.3325(13) 3_666
Au1 S2 2.3325(13) .
S1 C1 1.742(5) .
S2 C1 1.728(5) .
S3 C7 1.736(5) .
S3 C5 1.750(5) .
S4 C6 1.722(5) .
S4 C5 1.750(5) .
S6 C12 1.732(5) .
S6 C10 1.753(5) .
S7 C11 1.730(5) .
S7 C10 1.756(5) .
N1 C4 1.137(7) .
N2 C3 1.132(7) .
C1 C2 1.369(7) .
C2 C3 1.419(8) .
C2 C4 1.426(8) .
C5 C10 1.355(7) .
C6 C7 1.372(7) .
C6 C8A 1.55(2) .
C6 S5 1.685(7) .
C7 C8 1.452(19) .
C7 S5A 1.734(15) .
C9 S5A 1.443(13) .
C9 C8A 1.46(2) .
C9 C8 1.457(15) .
C9 S5 1.663(8) .
C9 H9 0.9500 .
C11 C12 1.369(7) .
C11 C13A 1.48(4) .
C11 S8 1.700(7) .
C12 C13 1.42(2) .
C12 S8A 1.745(13) .
C14 C13 1.40(2) .
C14 C13A 1.44(4) .
C14 S8A 1.590(13) .
C14 S8 1.669(7) .
C14 H14 0.9500 .
C8 H8 0.9500 .
C8A H8A 0.9500 .
C13 H13 0.9500 .
C13A H13A 0.9500 .
