#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:12:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180029 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/23/7032361.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_7032361
loop_
_publ_author_name
'Lim, Sang Ho'
'Schmitt, Jennifer C.'
'Shearer, Jason'
'England, Kellie R.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Formation and structure of two luminescent salts of [Au(SCSN3)2](-)
 obtained through the [2 + 3] cyclization of carbon disulfide and azide
 ion.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13756
_journal_page_last               13763
_journal_paper_doi               10.1039/c4dt01902d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H20 As, C2 Au N6 S4'
_chemical_formula_sum            'C26 H20 As Au N6 S4'
_chemical_formula_weight         816.61
_chemical_name_common            '[Au(CS2N3)2]AsPh4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.0230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5645(4)
_cell_length_b                   7.0981(2)
_cell_length_c                   33.1512(10)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.50
_cell_volume                     2777.85(15)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            23529
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    6.808
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0253
_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)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                5257
_reflns_number_total             6379
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031810
_cod_data_source_file            c4dt01902d1.cif
_cod_data_source_block           sh85
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2777.85(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7032361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Au1 Au 1.027563(11) 0.856533(19) 0.467658(4) 0.01537(4) Uani 1 1 d .
C1 C 0.8719(3) 0.8556(5) 0.37059(11) 0.0161(7) Uani 1 1 d .
C2 C 1.1821(3) 0.5053(5) 0.50335(11) 0.0173(8) Uani 1 1 d .
S1 S 0.94858(8) 1.02590(12) 0.40549(3) 0.01793(19) Uani 1 1 d .
S2 S 0.84891(9) 0.63100(14) 0.38490(3) 0.0283(2) Uani 1 1 d .
S3 S 1.12295(8) 0.67622(13) 0.52603(3) 0.0190(2) Uani 1 1 d .
S4 S 1.13607(8) 0.44211(13) 0.45027(3) 0.01894(19) Uani 1 1 d .
N1 N 0.8204(3) 0.8836(4) 0.32919(9) 0.0219(7) Uani 1 1 d .
N2 N 0.7637(3) 0.7268(5) 0.30929(10) 0.0265(8) Uani 1 1 d .
N3 N 0.7688(3) 0.5821(5) 0.33339(10) 0.0294(8) Uani 1 1 d .
N4 N 1.2693(3) 0.3992(4) 0.52563(10) 0.0267(8) Uani 1 1 d .
N5 N 1.2981(3) 0.2747(5) 0.49979(10) 0.0289(8) Uani 1 1 d .
N6 N 1.2384(3) 0.2790(4) 0.45972(10) 0.0235(7) Uani 1 1 d .
As1 As 0.34922(3) 0.44900(5) 0.348056(10) 0.01203(8) Uani 1 1 d .
C3 C 0.3314(3) 0.6058(5) 0.39200(10) 0.0134(7) Uani 1 1 d .
C4 C 0.2469(3) 0.7439(5) 0.38100(11) 0.0175(8) Uani 1 1 d .
H4B H 0.1972 0.7561 0.3522 0.021 Uiso 1 1 calc R
C5 C 0.2366(3) 0.8621(5) 0.41252(11) 0.0184(7) Uani 1 1 d .
H5B H 0.1798 0.9569 0.4055 0.022 Uiso 1 1 calc R
C6 C 0.3099(3) 0.8422(5) 0.45479(11) 0.0186(8) Uani 1 1 d .
H6B H 0.3013 0.9211 0.4766 0.022 Uiso 1 1 calc R
C7 C 0.3949(3) 0.7088(5) 0.46515(11) 0.0189(8) Uani 1 1 d .
H7A H 0.4455 0.6988 0.4939 0.023 Uiso 1 1 calc R
C8 C 0.4070(3) 0.5894(5) 0.43402(11) 0.0165(8) Uani 1 1 d .
H8A H 0.4656 0.4978 0.4411 0.020 Uiso 1 1 calc R
C9 C 0.2172(3) 0.2982(5) 0.32106(11) 0.0155(7) Uani 1 1 d .
C10 C 0.1221(3) 0.3095(5) 0.33318(11) 0.0200(8) Uani 1 1 d .
H10A H 0.1194 0.3977 0.3544 0.024 Uiso 1 1 calc R
C11 C 0.0311(3) 0.1910(6) 0.31412(12) 0.0255(9) Uani 1 1 d .
H11A H -0.0342 0.1972 0.3223 0.031 Uiso 1 1 calc R
C12 C 0.0352(3) 0.0641(6) 0.28320(12) 0.0275(9) Uani 1 1 d .
H12A H -0.0275 -0.0169 0.2702 0.033 Uiso 1 1 calc R
C13 C 0.1300(3) 0.0534(5) 0.27083(12) 0.0253(9) Uani 1 1 d .
H13A H 0.1322 -0.0342 0.2495 0.030 Uiso 1 1 calc R
C14 C 0.2211(3) 0.1706(5) 0.28976(11) 0.0216(8) Uani 1 1 d .
H14A H 0.2862 0.1643 0.2814 0.026 Uiso 1 1 calc R
C15 C 0.3795(3) 0.6123(4) 0.30762(10) 0.0132(7) Uani 1 1 d .
C16 C 0.3152(3) 0.6067(5) 0.26388(11) 0.0155(7) Uani 1 1 d .
H16A H 0.2567 0.5159 0.2531 0.019 Uiso 1 1 calc R
C17 C 0.3378(3) 0.7352(5) 0.23634(11) 0.0175(8) Uani 1 1 d .
H17A H 0.2944 0.7330 0.2066 0.021 Uiso 1 1 calc R
C18 C 0.4238(3) 0.8669(5) 0.25217(11) 0.0194(8) Uani 1 1 d .
H18A H 0.4377 0.9563 0.2332 0.023 Uiso 1 1 calc R
C19 C 0.4893(3) 0.8693(5) 0.29516(11) 0.0183(8) Uani 1 1 d .
H19A H 0.5495 0.9572 0.3055 0.022 Uiso 1 1 calc R
C20 C 0.4670(3) 0.7426(5) 0.32350(11) 0.0169(8) Uani 1 1 d .
H20A H 0.5109 0.7452 0.3532 0.020 Uiso 1 1 calc R
C21 C 0.4739(3) 0.2833(5) 0.37292(10) 0.0135(7) Uani 1 1 d .
C22 C 0.4644(3) 0.1495(5) 0.40237(11) 0.0179(7) Uani 1 1 d .
H22A H 0.3968 0.1405 0.4091 0.022 Uiso 1 1 calc R
C23 C 0.5548(3) 0.0300(5) 0.42174(11) 0.0182(8) Uani 1 1 d .
H23A H 0.5494 -0.0619 0.4418 0.022 Uiso 1 1 calc R
C24 C 0.6533(3) 0.0448(5) 0.41173(11) 0.0181(8) Uani 1 1 d .
H24A H 0.7149 -0.0380 0.4247 0.022 Uiso 1 1 calc R
C25 C 0.6619(3) 0.1799(5) 0.38286(11) 0.0181(8) Uani 1 1 d .
H25A H 0.7300 0.1907 0.3766 0.022 Uiso 1 1 calc R
C26 C 0.5720(3) 0.2999(5) 0.36292(11) 0.0161(7) Uani 1 1 d .
H26A H 0.5775 0.3915 0.3428 0.019 Uiso 1 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'
As As 0.0499 2.0058 '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'
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'
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_3
S3 Au1 S1 172.84(3) .
S3 Au1 Au1 87.71(2) 3_776
S1 Au1 Au1 98.16(2) 3_776
N1 C1 S2 111.1(3) .
N1 C1 S1 123.8(3) .
S2 C1 S1 125.1(2) .
N4 C2 S4 110.3(3) .
N4 C2 S3 123.6(3) .
S4 C2 S3 126.0(2) .
C1 S1 Au1 101.87(12) .
N3 S2 C1 90.57(17) .
C2 S3 Au1 101.77(12) .
N6 S4 C2 91.22(17) .
C1 N1 N2 111.7(3) .
N3 N2 N1 116.3(3) .
N2 N3 S2 110.4(3) .
C2 N4 N5 111.4(3) .
N6 N5 N4 116.7(3) .
N5 N6 S4 110.4(2) .
C21 As1 C3 108.90(14) .
C21 As1 C15 110.29(14) .
C3 As1 C15 106.63(14) .
C21 As1 C9 107.98(15) .
C3 As1 C9 111.92(15) .
C15 As1 C9 111.11(14) .
C8 C3 C4 121.0(3) .
C8 C3 As1 119.7(3) .
C4 C3 As1 119.2(2) .
C5 C4 C3 119.2(3) .
C5 C4 H4B 120.4 .
C3 C4 H4B 120.4 .
C4 C5 C6 119.9(3) .
C4 C5 H5B 120.1 .
C6 C5 H5B 120.1 .
C7 C6 C5 120.5(3) .
C7 C6 H6B 119.7 .
C5 C6 H6B 119.7 .
C6 C7 C8 120.5(3) .
C6 C7 H7A 119.7 .
C8 C7 H7A 119.7 .
C7 C8 C3 118.8(3) .
C7 C8 H8A 120.6 .
C3 C8 H8A 120.6 .
C10 C9 C14 120.5(3) .
C10 C9 As1 121.7(3) .
C14 C9 As1 117.8(3) .
C11 C10 C9 119.4(3) .
C11 C10 H10A 120.3 .
C9 C10 H10A 120.3 .
C12 C11 C10 120.1(4) .
C12 C11 H11A 120.0 .
C10 C11 H11A 120.0 .
C11 C12 C13 120.6(4) .
C11 C12 H12A 119.7 .
C13 C12 H12A 119.7 .
C14 C13 C12 119.6(4) .
C14 C13 H13A 120.2 .
C12 C13 H13A 120.2 .
C13 C14 C9 119.8(3) .
C13 C14 H14A 120.1 .
C9 C14 H14A 120.1 .
C20 C15 C16 120.8(3) .
C20 C15 As1 117.3(2) .
C16 C15 As1 121.9(3) .
C17 C16 C15 119.2(3) .
C17 C16 H16A 120.4 .
C15 C16 H16A 120.4 .
C16 C17 C18 120.1(3) .
C16 C17 H17A 119.9 .
C18 C17 H17A 119.9 .
C19 C18 C17 120.7(3) .
C19 C18 H18A 119.7 .
C17 C18 H18A 119.7 .
C18 C19 C20 120.1(3) .
C18 C19 H19A 120.0 .
C20 C19 H19A 120.0 .
C15 C20 C19 119.1(3) .
C15 C20 H20A 120.4 .
C19 C20 H20A 120.4 .
C26 C21 C22 121.4(3) .
C26 C21 As1 120.7(3) .
C22 C21 As1 117.9(3) .
C23 C22 C21 119.2(3) .
C23 C22 H22A 120.4 .
C21 C22 H22A 120.4 .
C22 C23 C24 119.9(3) .
C22 C23 H23A 120.1 .
C24 C23 H23A 120.1 .
C25 C24 C23 120.2(3) .
C25 C24 H24A 119.9 .
C23 C24 H24A 119.9 .
C24 C25 C26 120.7(3) .
C24 C25 H25A 119.6 .
C26 C25 H25A 119.6 .
C21 C26 C25 118.6(3) .
C21 C26 H26A 120.7 .
C25 C26 H26A 120.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S3 2.2872(9) .
Au1 S1 2.2973(9) .
Au1 Au1 3.2005(3) 3_776
C1 N1 1.317(4) .
C1 S2 1.716(4) .
C1 S1 1.722(4) .
C2 N4 1.327(4) .
C2 S4 1.713(3) .
C2 S3 1.724(4) .
S2 N3 1.695(3) .
S4 N6 1.678(3) .
N1 N2 1.364(4) .
N2 N3 1.289(4) .
N4 N5 1.363(4) .
N5 N6 1.283(4) .
As1 C21 1.906(3) .
As1 C3 1.906(3) .
As1 C15 1.907(3) .
As1 C9 1.918(3) .
C3 C8 1.396(5) .
C3 C4 1.398(5) .
C4 C5 1.380(5) .
C4 H4B 0.9500 .
C5 C6 1.396(5) .
C5 H5B 0.9500 .
C6 C7 1.379(5) .
C6 H6B 0.9500 .
C7 C8 1.383(5) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.388(5) .
C9 C14 1.390(5) .
C10 C11 1.385(5) .
C10 H10A 0.9500 .
C11 C12 1.379(6) .
C11 H11A 0.9500 .
C12 C13 1.389(5) .
C12 H12A 0.9500 .
C13 C14 1.380(5) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C20 1.395(5) .
C15 C16 1.398(5) .
C16 C17 1.387(5) .
C16 H16A 0.9500 .
C17 C18 1.389(5) .
C17 H17A 0.9500 .
C18 C19 1.380(5) .
C18 H18A 0.9500 .
C19 C20 1.396(5) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C26 1.386(5) .
C21 C22 1.396(5) .
C22 C23 1.386(5) .
C22 H22A 0.9500 .
C23 C24 1.391(5) .
C23 H23A 0.9500 .
C24 C25 1.385(5) .
C24 H24A 0.9500 .
C25 C26 1.388(5) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 C1 S1 Au1 -172.9(3) .
S2 C1 S1 Au1 9.0(2) .
S3 Au1 S1 C1 81.5(3) .
Au1 Au1 S1 C1 -133.60(12) 3_776
N1 C1 S2 N3 0.0(3) .
S1 C1 S2 N3 178.3(2) .
N4 C2 S3 Au1 160.8(3) .
S4 C2 S3 Au1 -21.4(3) .
S1 Au1 S3 C2 -28.6(3) .
Au1 Au1 S3 C2 -173.92(13) 3_776
N4 C2 S4 N6 -1.5(3) .
S3 C2 S4 N6 -179.6(2) .
S2 C1 N1 N2 -0.2(4) .
S1 C1 N1 N2 -178.5(3) .
C1 N1 N2 N3 0.4(5) .
N1 N2 N3 S2 -0.4(4) .
C1 S2 N3 N2 0.3(3) .
S4 C2 N4 N5 1.3(4) .
S3 C2 N4 N5 179.5(3) .
C2 N4 N5 N6 -0.3(5) .
N4 N5 N6 S4 -0.9(4) .
C2 S4 N6 N5 1.3(3) .
C21 As1 C3 C8 1.9(3) .
C15 As1 C3 C8 -117.1(3) .
C9 As1 C3 C8 121.2(3) .
C21 As1 C3 C4 177.9(3) .
C15 As1 C3 C4 58.9(3) .
C9 As1 C3 C4 -62.8(3) .
C8 C3 C4 C5 -1.7(5) .
As1 C3 C4 C5 -177.6(3) .
C3 C4 C5 C6 -0.3(5) .
C4 C5 C6 C7 1.9(5) .
C5 C6 C7 C8 -1.7(5) .
C6 C7 C8 C3 -0.3(5) .
C4 C3 C8 C7 1.9(5) .
As1 C3 C8 C7 177.8(3) .
C21 As1 C9 C10 120.5(3) .
C3 As1 C9 C10 0.6(3) .
C15 As1 C9 C10 -118.5(3) .
C21 As1 C9 C14 -57.2(3) .
C3 As1 C9 C14 -177.0(3) .
C15 As1 C9 C14 63.9(3) .
C14 C9 C10 C11 0.6(5) .
As1 C9 C10 C11 -176.9(3) .
C9 C10 C11 C12 -0.4(5) .
C10 C11 C12 C13 0.0(6) .
C11 C12 C13 C14 0.2(6) .
C12 C13 C14 C9 0.1(6) .
C10 C9 C14 C13 -0.5(5) .
As1 C9 C14 C13 177.1(3) .
C21 As1 C15 C20 -66.0(3) .
C3 As1 C15 C20 52.1(3) .
C9 As1 C15 C20 174.3(3) .
C21 As1 C15 C16 115.7(3) .
C3 As1 C15 C16 -126.2(3) .
C9 As1 C15 C16 -4.0(3) .
C20 C15 C16 C17 -1.3(5) .
As1 C15 C16 C17 176.9(3) .
C15 C16 C17 C18 0.3(5) .
C16 C17 C18 C19 1.4(5) .
C17 C18 C19 C20 -2.2(5) .
C16 C15 C20 C19 0.6(5) .
As1 C15 C20 C19 -177.7(3) .
C18 C19 C20 C15 1.2(5) .
C3 As1 C21 C26 -112.7(3) .
C15 As1 C21 C26 4.0(3) .
C9 As1 C21 C26 125.5(3) .
C3 As1 C21 C22 65.3(3) .
C15 As1 C21 C22 -178.0(3) .
C9 As1 C21 C22 -56.4(3) .
C26 C21 C22 C23 -0.5(5) .
As1 C21 C22 C23 -178.5(3) .
C21 C22 C23 C24 0.1(5) .
C22 C23 C24 C25 0.7(5) .
C23 C24 C25 C26 -1.2(5) .
C22 C21 C26 C25 0.0(5) .
As1 C21 C26 C25 178.0(3) .
C24 C25 C26 C21 0.8(5) .
