#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212740.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_7212740
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         'C18 H18 Au N6 Na O2 S6'
_chemical_formula_sum            'C18 H18 Au N6 Na O2 S6'
_chemical_formula_weight         762.70
_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                106.4670(10)
_cell_angle_beta                 95.2890(10)
_cell_angle_gamma                98.9410(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4687(7)
_cell_length_b                   8.6531(7)
_cell_length_c                   9.2081(7)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.33
_cell_volume                     632.59(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6479
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  0.5690
_exptl_absorpt_correction_T_min  0.1664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            winered
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0172
_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)+(0.0289P)²+0.3172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                2462
_reflns_number_total             2463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00728e.txt
_cod_data_source_block           skd676_m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7212740
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
Au1 Au 0.5000 1.0000 1.0000 0.01970(6) Uani 1 2 d S
C1 C 0.3338(3) 0.7066(3) 0.6975(3) 0.0211(5) Uani 1 1 d .
C2 C 0.4404(3) 0.6302(3) 0.7731(3) 0.0200(5) Uani 1 1 d .
C3 C 0.4512(3) 0.4684(3) 0.7094(3) 0.0200(5) Uani 1 1 d .
H3 H 0.5223 0.4199 0.7569 0.024 Uiso 1 1 calc R
C4 C 0.3517(3) 0.3783(3) 0.5702(3) 0.0201(5) Uani 1 1 d .
C5 C 0.2419(3) 0.4542(3) 0.4983(3) 0.0214(5) Uani 1 1 d .
C6 C 0.2352(3) 0.6203(3) 0.5635(3) 0.0223(5) Uani 1 1 d .
H6 H 0.1653 0.6705 0.5167 0.027 Uiso 1 1 calc R
C7 C 0.2185(3) -0.2167(3) 0.1954(3) 0.0232(5) Uani 1 1 d .
H7 H 0.2880 -0.2287 0.1221 0.028 Uiso 1 1 calc R
C8 C 0.0016(4) -0.2929(4) -0.0174(3) 0.0364(7) Uani 1 1 d .
H8A H 0.0906 -0.2996 -0.0750 0.055 Uiso 1 1 calc R
H8B H -0.0540 -0.2097 -0.0346 0.055 Uiso 1 1 calc R
H8C H -0.0715 -0.3968 -0.0496 0.055 Uiso 1 1 calc R
C9 C -0.0565(4) -0.2417(5) 0.2497(4) 0.0387(7) Uani 1 1 d .
H9A H -0.0023 -0.2082 0.3530 0.058 Uiso 1 1 calc R
H9B H -0.1247 -0.3475 0.2280 0.058 Uiso 1 1 calc R
H9C H -0.1210 -0.1632 0.2373 0.058 Uiso 1 1 calc R
N1 N 0.1517(3) 0.3516(3) 0.3693(3) 0.0252(5) Uani 1 1 d .
N2 N 0.3421(3) 0.2183(3) 0.4939(3) 0.0227(5) Uani 1 1 d .
N3 N 0.0620(3) -0.2513(3) 0.1452(3) 0.0234(5) Uani 1 1 d .
Na1 Na 0.5000 0.0000 0.5000 0.0204(3) Uani 1 2 d S
O1 O 0.2806(2) -0.1698(3) 0.3305(2) 0.0300(4) Uani 1 1 d .
S1 S 0.32807(9) 0.91706(8) 0.77159(8) 0.02582(15) Uani 1 1 d .
S2 S 0.55724(8) 0.73911(8) 0.95151(7) 0.02208(14) Uani 1 1 d .
S3 S 0.20501(8) 0.17591(8) 0.34608(8) 0.02581(15) 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
S1 Au1 S1 179.999(2) 2_677 .
S1 Au1 S2 89.94(2) 2_677 .
S1 Au1 S2 90.06(2) . .
S1 Au1 S2 90.06(2) 2_677 2_677
S1 Au1 S2 89.94(2) . 2_677
S2 Au1 S2 180.0 . 2_677
C6 C1 C2 121.5(2) . .
C6 C1 S1 117.2(2) . .
C2 C1 S1 121.3(2) . .
C3 C2 C1 120.9(2) . .
C3 C2 S2 118.1(2) . .
C1 C2 S2 121.05(19) . .
C2 C3 C4 118.3(2) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
N2 C4 C3 126.6(2) . .
N2 C4 C5 112.9(2) . .
C3 C4 C5 120.4(2) . .
N1 C5 C6 126.1(2) . .
N1 C5 C4 113.5(2) . .
C6 C5 C4 120.4(2) . .
C1 C6 C5 118.5(2) . .
C1 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
O1 C7 N3 125.8(3) . .
O1 C7 H7 117.1 . .
N3 C7 H7 117.1 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 N1 S3 106.28(19) . .
C4 N2 S3 106.23(18) . .
C4 N2 Na1 137.23(18) . .
S3 N2 Na1 115.70(12) . .
C7 N3 C9 121.5(2) . .
C7 N3 C8 121.3(2) . .
C9 N3 C8 117.2(2) . .
O1 Na1 O1 180.0 2_656 .
O1 Na1 N2 83.55(7) 2_656 2_656
O1 Na1 N2 96.45(7) . 2_656
O1 Na1 N2 96.45(7) 2_656 .
O1 Na1 N2 83.55(7) . .
N2 Na1 N2 180.00(8) 2_656 .
O1 Na1 S1 87.99(6) 2_656 2_666
O1 Na1 S1 92.01(6) . 2_666
N2 Na1 S1 92.31(5) 2_656 2_666
N2 Na1 S1 87.69(5) . 2_666
O1 Na1 S1 92.01(6) 2_656 1_545
O1 Na1 S1 87.99(6) . 1_545
N2 Na1 S1 87.69(5) 2_656 1_545
N2 Na1 S1 92.31(5) . 1_545
S1 Na1 S1 179.999(12) 2_666 1_545
C7 O1 Na1 143.47(19) . .
C1 S1 Au1 103.61(9) . .
C1 S1 Na1 91.78(9) . 1_565
Au1 S1 Na1 112.42(3) . 1_565
C2 S2 Au1 103.75(9) . .
N1 S3 N2 101.00(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.3051(7) 2_677
Au1 S1 2.3051(7) .
Au1 S2 2.3107(7) .
Au1 S2 2.3107(7) 2_677
C1 C6 1.368(4) .
C1 C2 1.437(4) .
C1 S1 1.765(3) .
C2 C3 1.377(4) .
C2 S2 1.761(3) .
C3 C4 1.411(4) .
C3 H3 0.9300 .
C4 N2 1.349(3) .
C4 C5 1.434(4) .
C5 N1 1.344(4) .
C5 C6 1.404(4) .
C6 H6 0.9300 .
C7 O1 1.232(4) .
C7 N3 1.320(4) .
C7 H7 0.9300 .
C8 N3 1.460(4) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N3 1.449(4) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N1 S3 1.615(2) .
N2 S3 1.622(2) .
N2 Na1 2.488(2) .
Na1 O1 2.316(2) 2_656
Na1 O1 2.316(2) .
Na1 N2 2.488(2) 2_656
Na1 S1 3.2020(8) 2_666
Na1 S1 3.2021(8) 1_545
S1 Na1 3.2021(8) 1_565
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 S2 0.93 2.89 3.803(3) 167.1 1_544
