# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130918f5
_database_code_depnum_ccdc_archive 'CCDC 1017180'
_audit_update_record             
;
2014-07-31 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C8 H2 Au N4 S4'
_chemical_formula_moiety         'C8 H2 Au N4 S4'
_chemical_formula_weight         479.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.156(8)
_cell_length_b                   15.315(9)
_cell_length_c                   5.219(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1131.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2847
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    250
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884.00
_exptl_absorpt_coefficient_mu    13.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.871

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      250
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.706
_diffrn_reflns_number            7682
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1343
_reflns_number_gt                1221
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0585
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         1343
_refine_ls_number_parameters     89
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.328896(17) 0.2500 1.02051(4) 0.02811(10) Uani 1.0 4 d . . .
S3 S 0.36572(8) 0.44054(7) 0.5635(3) 0.0287(3) Uani 1.0 8 d . . .
S4 S 0.65411(7) 0.38975(6) 1.2721(2) 0.0289(3) Uani 1.0 8 d . . .
N5 N 0.4793(5) 0.2500 1.4592(10) 0.0381(14) Uani 1.0 4 d . . .
N6 N 0.1657(4) 0.2500 0.6227(12) 0.0390(13) Uani 1.0 4 d . . .
N7 N 0.3112(3) 0.5335(3) 0.5336(6) 0.0290(9) Uani 1.0 8 d . . .
C2 C 0.5118(3) 0.4113(3) 0.9092(8) 0.0237(9) Uani 1.0 8 d . . .
C9 C 0.4437(3) 0.4668(3) 0.8058(8) 0.0217(8) Uani 1.0 8 d . . .
C10 C 0.5680(3) 0.4456(3) 1.1079(8) 0.0214(8) Uani 1.0 8 d . . .
C13 C 0.2274(4) 0.2500 0.7601(12) 0.0299(13) Uani 1.0 4 d . . .
C16 C 0.4263(4) 0.2500 1.2959(13) 0.0336(15) Uani 1.0 4 d . . .
H8 H 0.521(3) 0.351(3) 0.854(9) 0.040(13) Uiso 1.0 8 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 C13 1.978(6) yes . .
Au1 C16 1.992(7) yes . .
S3 N7 1.627(5) yes . .
S3 C9 1.726(4) yes . .
S4 N7 1.628(4) yes . 5_667
S4 C10 1.719(4) yes . .
N5 C16 1.135(9) yes . .
N6 C13 1.130(9) yes . .
C2 C9 1.394(6) yes . .
C2 C10 1.409(6) yes . .
C9 C10 1.424(6) yes . 5_667
C2 H8 0.97(5) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C13 Au1 C16 177.2(3) yes . . .
N7 S3 C9 99.75(19) yes . . .
N7 S4 C10 99.5(2) yes 5_667 . .
S3 N7 S4 115.4(3) yes . . 5_667
C9 C2 C10 116.6(4) yes . . .
S3 C9 C2 125.7(3) yes . . .
S3 C9 C10 112.2(3) yes . . 5_667
C2 C9 C10 122.1(4) yes . . 5_667
S4 C10 C2 125.6(3) yes . . .
S4 C10 C9 113.2(3) yes . . 5_667
C2 C10 C9 121.2(4) yes . . 5_667
Au1 C13 N6 176.0(6) yes . . .
Au1 C16 N5 177.5(6) yes . . .
C9 C2 H8 124(3) no . . .
C10 C2 H8 120(3) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N7 S3 C9 C2 -178.2(3) no . . . .
N7 S3 C9 C10 1.2(3) no . . . 5_667
C9 S3 N7 S4 -0.7(3) no . . . 5_667
N7 S4 C10 C2 180.0(3) no 5_667 . . .
N7 S4 C10 C9 -0.8(3) no 5_667 . . 5_667
C10 S4 N7 S3 -0.1(3) no . . 5_667 5_667
C9 C2 C10 S4 178.1(3) no . . . .
C9 C2 C10 C9 -1.1(6) no . . . 5_667
C10 C2 C9 S3 -179.5(3) no . . . .
C10 C2 C9 C10 1.1(6) no . . . 5_667
S3 C9 C10 S4 -1.3(4) no . . 5_667 5_667
S3 C9 C10 C2 179.4(3) no . . 5_667 5_667
C2 C9 C10 S4 178.2(3) no . . 5_667 5_667
C2 C9 C10 C2 -1.1(6) no . . 5_667 5_667

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C2 C2 2.896(6) no . 5_667
C9 C9 2.771(6) no . 5_667
C10 C10 2.783(6) no . 5_667
Au1 S4 3.4460(17) no . 6_457
Au1 S4 3.4460(17) no . 8_457
S3 S4 3.556(3) no . 8_456
S3 N5 3.376(4) no . 1_554
S3 N7 3.528(4) no . 4_565
S3 C16 3.347(4) no . 1_554
S4 Au1 3.4460(17) no . 6_557
S4 S3 3.556(3) no . 8_556
S4 N5 3.414(6) no . .
S4 N6 2.975(5) no . 6_556
S4 N7 3.513(4) no . 8_556
S4 C13 3.409(5) no . 6_557
N5 S3 3.376(4) no . 1_556
N5 S3 3.376(4) no . 3_556
N5 S4 3.414(6) no . .
N5 S4 3.414(6) no . 3_555
N5 N6 3.424(9) no . 6_557
N5 C2 3.440(6) no . 1_556
N5 C2 3.440(6) no . 3_556
N6 S4 2.975(5) no . 6_456
N6 S4 2.975(5) no . 8_456
N6 N5 3.424(9) no . 6_457
N6 C2 3.299(6) no . 6_456
N6 C2 3.299(6) no . 8_456
N6 C10 3.513(5) no . 6_456
N6 C10 3.513(5) no . 8_456
N7 S3 3.528(4) no . 4_564
N7 S4 3.513(4) no . 8_456
N7 N7 3.296(5) no . 4_564
N7 N7 3.296(5) no . 4_565
N7 C2 3.512(6) no . 5_666
C2 N5 3.440(6) no . 1_554
C2 N6 3.299(6) no . 6_556
C2 N7 3.512(6) no . 5_666
C2 C16 3.412(7) no . .
C10 N6 3.513(5) no . 6_556
C13 S4 3.409(5) no . 6_457
C13 S4 3.409(5) no . 8_457
C16 S3 3.347(4) no . 1_556
C16 S3 3.347(4) no . 3_556
C16 C2 3.412(7) no . .
C16 C2 3.412(7) no . 3_555
S3 H8 3.00(5) no . .
S4 H8 2.94(5) no . .
C9 H8 3.34(5) no . 5_667
C10 H8 3.36(5) no . 5_667
Au1 H8 3.24(5) no . .
Au1 H8 3.24(5) no . 3_555
N5 H8 3.56(5) no . .
N5 H8 2.65(5) no . 1_556
N5 H8 3.56(5) no . 3_555
N5 H8 2.65(5) no . 3_556
N6 H8 2.58(5) no . 6_456
N6 H8 2.58(5) no . 8_456
N7 H8 3.59(5) no . 5_666
C13 H8 3.37(5) no . 6_456
C13 H8 3.37(5) no . 8_456
C16 H8 3.08(5) no . .
C16 H8 3.56(5) no . 1_556
C16 H8 3.08(5) no . 3_555
C16 H8 3.56(5) no . 3_556
H8 Au1 3.24(5) no . .
H8 N5 2.65(5) no . 1_554
H8 N5 3.56(5) no . .
H8 N6 2.58(5) no . 6_556
H8 N7 3.59(5) no . 5_666
H8 C13 3.37(5) no . 6_556
H8 C16 3.56(5) no . 1_554
H8 C16 3.08(5) no . .
H8 H8 3.10(7) no . 3_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
