#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:58:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212738.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_7212738
loop_
_publ_author_name
'Bolligarla, Ramababu'
'Das, Samar K.'
_publ_section_title
;
 Dimensionality of coordination polymers decided by the type of
 hybridization of the central carbon atom of the solvent molecule that
 coordinates to an alkali metal cation: from discrete to 3D networks based
 on a gold(iii) bis(dithiolene) complex
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3409
_journal_paper_doi               10.1039/c0ce00097c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C12 H4 Au N4 Na O4 S6'
_chemical_formula_sum            'C12 H4 Au N4 Na O4 S6'
_chemical_formula_weight         680.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3285(20)
_cell_length_b                   18.0188(12)
_cell_length_c                   17.3305(12)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5048
_cell_measurement_theta_min      2.9588
_cell_volume                     4162.2(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    7.718
_exptl_absorpt_correction_T_max  0.3074
_exptl_absorpt_correction_T_min  0.1399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            winered
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+4.6654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2955
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00728e.txt
_cod_data_source_block           skd-12b
_cod_original_sg_symbol_H-M      pccn
_cod_database_code               7212738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Au1 Au 0.365840(15) 0.499517(13) 0.052407(11) 0.03202(7) Uani 1 1 d .
C1 C 0.3682(4) 0.6065(3) -0.0969(3) 0.0293(11) Uani 1 1 d .
C2 C 0.3698(4) 0.6302(3) -0.1720(3) 0.0341(13) Uani 1 1 d .
H2 H 0.3678 0.5965 -0.2126 0.041 Uiso 1 1 calc R
C3 C 0.3747(4) 0.7078(3) -0.1858(3) 0.0296(12) Uani 1 1 d .
C4 C 0.3811(4) 0.7585(3) -0.1245(3) 0.0303(12) Uani 1 1 d .
C5 C 0.3819(4) 0.7337(3) -0.0457(3) 0.0320(13) Uani 1 1 d .
H5 H 0.3869 0.7668 -0.0047 0.038 Uiso 1 1 calc R
C6 C 0.3747(4) 0.6581(3) -0.0342(3) 0.0284(12) Uani 1 1 d .
C7 C 0.3711(4) 0.3917(3) 0.2008(3) 0.0302(12) Uani 1 1 d .
C8 C 0.3758(4) 0.3677(3) 0.2755(3) 0.0361(14) Uani 1 1 d .
H8 H 0.3779 0.4013 0.3161 0.043 Uiso 1 1 calc R
C9 C 0.3773(4) 0.2900(3) 0.2896(3) 0.0340(13) Uani 1 1 d .
C10 C 0.3745(4) 0.2390(3) 0.2262(3) 0.0333(13) Uani 1 1 d .
C11 C 0.3700(4) 0.2649(3) 0.1502(3) 0.0317(12) Uani 1 1 d .
H11 H 0.3702 0.2320 0.1088 0.038 Uiso 1 1 calc R
C12 C 0.3653(4) 0.3406(3) 0.1380(3) 0.0308(12) Uani 1 1 d .
N1 N 0.3737(3) 0.7404(3) -0.2556(3) 0.0351(11) Uani 1 1 d .
N2 N 0.3847(3) 0.8304(2) -0.1475(3) 0.0357(11) Uani 1 1 d .
N3 N 0.3763(3) 0.1666(2) 0.2491(3) 0.0408(12) Uani 1 1 d .
N4 N 0.3808(4) 0.2570(3) 0.3601(3) 0.0457(13) Uani 1 1 d .
Na1 Na 0.5306(2) 0.44565(14) 0.42778(16) 0.0596(7) Uani 1 1 d .
O1 O 0.6368(3) 0.3535(2) 0.3891(3) 0.0602(13) Uani 1 1 d .
O2 O 0.4057(4) 0.3655(3) 0.4803(3) 0.0716(15) Uani 1 1 d .
O3 O 0.6127(4) 0.5310(3) 0.3485(4) 0.100(2) Uani 1 1 d .
O4 O 0.3988(3) 0.5361(2) 0.4449(3) 0.0525(12) Uani 1 1 d .
S1 S 0.37621(13) 0.62755(8) 0.06232(8) 0.0406(4) Uani 1 1 d .
S2 S 0.35519(12) 0.51037(7) -0.08009(8) 0.0384(3) Uani 1 1 d .
S3 S 0.35431(13) 0.37158(8) 0.04202(8) 0.0405(4) Uani 1 1 d .
S4 S 0.36999(14) 0.48848(7) 0.18516(8) 0.0460(4) Uani 1 1 d .
S5 S 0.37988(12) 0.82926(8) -0.24070(8) 0.0384(3) Uani 1 1 d .
S6 S 0.38077(13) 0.16793(8) 0.34294(10) 0.0464(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
S2 Au1 S4 177.85(6) . . y
S2 Au1 S3 90.17(5) . . y
S4 Au1 S3 89.62(5) . . y
S2 Au1 S1 89.60(5) . . y
S4 Au1 S1 90.60(5) . . y
S3 Au1 S1 179.57(6) . . y
C2 C1 C6 121.1(5) . . y
C2 C1 S2 117.7(4) . . y
C6 C1 S2 121.2(4) . . y
C1 C2 C3 117.9(5) . . y
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
N1 C3 C4 113.4(5) . . y
N1 C3 C2 125.6(5) . . y
C4 C3 C2 121.1(5) . . y
N2 C4 C3 113.7(5) . . y
N2 C4 C5 125.2(5) . . y
C3 C4 C5 121.1(5) . . y
C6 C5 C4 116.4(5) . . y
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
C5 C6 C1 122.3(5) . . y
C5 C6 S1 116.5(4) . . y
C1 C6 S1 121.2(4) . . y
C8 C7 C12 121.4(5) . . y
C8 C7 S4 117.3(4) . . y
C12 C7 S4 121.3(4) . . y
C7 C8 C9 118.4(5) . . y
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N4 C9 C8 125.8(5) . . y
N4 C9 C10 114.2(5) . . y
C8 C9 C10 119.9(5) . . y
N3 C10 C11 126.5(5) . . y
N3 C10 C9 112.9(5) . . y
C11 C10 C9 120.6(5) . . y
C12 C11 C10 118.4(5) . . y
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 121.2(5) . . y
C11 C12 S3 117.4(4) . . y
C7 C12 S3 121.4(4) . . y
C3 N1 S5 106.7(4) . . y
C4 N2 S5 106.2(4) . . y
C10 N3 S6 106.1(4) . . y
C9 N4 S6 105.4(4) . . y
O1 Na1 O3 90.9(2) . . y
O1 Na1 O2 96.0(2) . . y
O3 Na1 O2 162.0(2) . . y
O1 Na1 O4 168.0(2) . . y
O3 Na1 O4 88.2(2) . . y
O2 Na1 O4 81.64(19) . . y
O1 Na1 O4 97.20(18) . 5_666 y
O3 Na1 O4 105.4(2) . 5_666 y
O2 Na1 O4 90.31(19) . 5_666 y
O4 Na1 O4 94.56(17) . 5_666 y
O1 Na1 Na1 144.3(2) . 5_666 y
O3 Na1 Na1 99.9(2) . 5_666 y
O2 Na1 Na1 84.09(16) . 5_666 y
O4 Na1 Na1 47.37(13) . 5_666 y
O4 Na1 Na1 47.19(13) 5_666 5_666 y
Na1 O4 Na1 85.44(17) . 5_666 y
C6 S1 Au1 103.91(18) . . y
C1 S2 Au1 103.97(18) . . y
C12 S3 Au1 103.65(18) . . y
C7 S4 Au1 103.77(18) . . y
N2 S5 N1 100.0(2) . . y
N3 S6 N4 101.3(2) . . y
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 S2 2.3090(15) . y
Au1 S4 2.3100(14) . y
Au1 S3 2.3174(15) . y
Au1 S1 2.3176(15) . y
C1 C2 1.369(7) . y
C1 C6 1.434(7) . y
C1 S2 1.765(5) . y
C2 C3 1.421(7) . y
C2 H2 0.9300 . ?
C3 N1 1.345(6) . y
C3 C4 1.403(7) . y
C4 N2 1.357(6) . y
C4 C5 1.438(7) . y
C5 C6 1.379(7) . y
C5 H5 0.9300 . ?
C6 S1 1.761(5) . y
C7 C8 1.367(7) . y
C7 C12 1.426(7) . y
C7 S4 1.765(5) . y
C8 C9 1.421(7) . y
C8 H8 0.9300 . ?
C9 N4 1.359(7) . y
C9 C10 1.433(8) . y
C10 N3 1.363(6) . y
C10 C11 1.399(8) . y
C11 C12 1.382(7) . y
C11 H11 0.9300 . ?
C12 S3 1.761(5) . y
N1 S5 1.623(5) . y
N2 S5 1.616(5) . y
N3 S6 1.628(5) . y
N4 S6 1.632(5) . y
Na1 O1 2.282(5) . y
Na1 O3 2.335(6) . y
Na1 O2 2.384(6) . y
Na1 O4 2.415(5) . y
Na1 O4 2.422(5) 5_666 y
Na1 Na1 3.282(5) 5_666 y
O4 Na1 2.422(5) 5_666 y
