# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_130K
_database_code_depnum_ccdc_archive 'CCDC 1531269'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.83920(10)
_cell_length_b                   7.83920(10)
_cell_length_c                   15.7523(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     968.03(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5914
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.93

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    16.239
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 130 K. 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5914
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         28.93
_reflns_number_total             694
_reflns_number_gt                585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0732P)²+0.0641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         694
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26386(3) 0.0164(2) Uani 1 4 d S . .
Cl1 Cl 1.04385(14) 0.04385(14) 0.26616(10) 0.0263(4) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.4091(3) 0.0222(7) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.1188(3) 0.0231(7) Uani 1 4 d S . .
N1 N 0.8727(4) 0.1273(4) 0.0000 0.0220(11) Uani 1 2 d S . .
H1A H 0.9503 0.0497 0.0000 0.026 Uiso 0.50 2 calc SPR . .
C1 C 0.8121(7) 0.1876(7) 0.0734(3) 0.0247(10) Uani 1 1 d . . .
H1 H 0.859(7) 0.145(7) 0.118(4) 0.036(15) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.288(4) . ?
Au1 Cl3 2.285(4) . ?
Au1 Cl1 2.2858(15) 2_755 ?
Au1 Cl1 2.2858(15) . ?
N1 C1 1.337(5) . ?
N1 C1 1.337(5) 8_665 ?
C1 C1 1.380(12) 2_655 ?

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
Cl2 Au1 Cl3 180.0 . . ?
Cl2 Au1 Cl1 89.09(4) . 2_755 ?
Cl3 Au1 Cl1 90.91(4) . 2_755 ?
Cl2 Au1 Cl1 89.09(4) . . ?
Cl3 Au1 Cl1 90.91(4) . . ?
Cl1 Au1 Cl1 178.18(8) 2_755 . ?
C1 N1 C1 119.8(6) . 8_665 ?
N1 C1 C1 120.1(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.93
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.362
_refine_diff_density_min         -2.415
_refine_diff_density_rms         0.318

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_160K
_database_code_depnum_ccdc_archive 'CCDC 1531270'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.84680(10)
_cell_length_b                   7.84680(10)
_cell_length_c                   15.7718(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     971.11(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    5842
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.03

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    16.188
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 160 K. 
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5842
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         29.03
_reflns_number_total             699
_reflns_number_gt                584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0756P)²+0.0499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         699
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26362(3) 0.0135(3) Uani 1 4 d S . .
Cl1 Cl 1.04408(15) 0.04408(15) 0.26594(10) 0.0263(5) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.4087(3) 0.0199(8) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.1191(3) 0.0207(8) Uani 1 4 d S . .
N1 N 0.8725(4) 0.1275(4) 0.0000 0.0187(11) Uani 1 2 d S . .
H1A H 0.9500 0.0500 0.0000 0.022 Uiso 0.50 2 calc SPR . .
C1 C 0.8133(6) 0.1877(6) 0.0731(3) 0.0214(10) Uani 1 1 d . . .
H1 H 0.8562 0.1466 0.1241 0.026 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.288(4) . ?
Au1 Cl3 2.280(4) . ?
Au1 Cl1 2.2854(16) 2_755 ?
Au1 Cl1 2.2854(16) . ?
N1 C1 1.329(5) . ?
N1 C1 1.329(5) 8_665 ?
C1 C1 1.394(11) 2_655 ?

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
Cl2 Au1 Cl3 180.000(1) . . ?
Cl2 Au1 Cl1 89.08(4) . 2_755 ?
Cl3 Au1 Cl1 90.92(4) . 2_755 ?
Cl2 Au1 Cl1 89.08(4) . . ?
Cl3 Au1 Cl1 90.92(4) . . ?
Cl1 Au1 Cl1 178.16(8) 2_755 . ?
C1 N1 C1 120.2(6) . 8_665 ?
N1 C1 C1 119.9(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        29.03
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.649
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.364

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
#
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_ambient_pressure
_database_code_depnum_ccdc_archive 'CCDC 1531286'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.91480(10)
_cell_length_b                   7.91480(10)
_cell_length_c                   15.873(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     994.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1606
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      37.28

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    15.810

_exptl_special_details           
; 
Data was collected in a Diamond Anvil Cell at 296K and ambient pressure. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1606
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.86
_diffrn_reflns_theta_max         37.28
_reflns_number_total             322
_reflns_number_gt                206
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+9.2275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         322
_refine_ls_number_parameters     34
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2386(2) 0.0416(17) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3820(18) 0.058(3) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.0966(18) 0.058(3) Uani 1 4 d SU . .
N1 N 0.8709(14) 0.1291(14) 0.0000 0.055(4) Uani 1 2 d SDU . .
H1A H 0.9477 0.0523 0.0000 0.066 Uiso 0.50 2 calc SPR . .
C1 C 0.8116(11) 0.1868(11) 0.0730(8) 0.058(4) Uani 1 1 d DU . .
H1 H 0.8519 0.1433 0.1236 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.4528(4) 0.0472(4) 0.2360(8) 0.067(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.25(3) . ?
Au1 Cl3 2.28(3) . ?
Au1 Cl1 2.270(4) 2 ?
Au1 Cl1 2.270(4) . ?
N1 C1 1.331(8) 8_665 ?
N1 C1 1.331(8) . ?
C1 C1 1.398(9) 2_655 ?

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
Cl4 Au1 Cl3 180.000(2) . . ?
Cl4 Au1 Cl1 89.0(3) . 2 ?
Cl3 Au1 Cl1 91.0(3) . 2 ?
Cl4 Au1 Cl1 89.0(3) . . ?
Cl3 Au1 Cl1 91.0(3) . . ?
Cl1 Au1 Cl1 177.9(6) 2 . ?
C1 N1 C1 121.1(16) 8_665 . ?
C1 C1 N1 119.4(8) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.230
_diffrn_reflns_theta_full        37.28
_diffrn_measured_fraction_theta_full 0.230
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.126

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_20_10kbar
_database_code_depnum_ccdc_archive 'CCDC 1531290'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.62920(10)
_cell_length_b                   7.62920(10)
_cell_length_c                   15.259(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     888.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1454
_cell_measurement_theta_min      4.01
_cell_measurement_theta_max      36.39

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    17.700

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 2.01GPa. 
;


_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         2010000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1454
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         36.39
_reflns_number_total             295
_reflns_number_gt                242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+10.9791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         295
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.23332(16) 0.0264(17) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3791(16) 0.036(2) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.0897(17) 0.037(2) Uani 1 4 d SU . .
N1 N 0.8719(4) 0.1281(4) 0.0000 0.035(3) Uani 1 2 d SDU . .
H1A H 0.9516 0.0484 0.0000 0.042 Uiso 0.50 2 calc SPR . .
C1 C 0.8145(9) 0.1845(9) 0.0772(6) 0.039(3) Uani 1 1 d DU . .
H1 H 0.8581 0.1389 0.1293 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.4604(4) 0.0396(4) 0.2297(6) 0.046(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.19(3) . ?
Au1 Cl3 2.22(2) . ?
Au1 Cl1 2.270(4) 2 ?
Au1 Cl1 2.270(4) . ?
N1 C1 1.328(8) 8_665 ?
N1 C1 1.328(8) . ?
C1 C1 1.402(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(2) . . ?
Cl4 Au1 Cl1 88.6(2) . 2 ?
Cl3 Au1 Cl1 91.4(2) . 2 ?
Cl4 Au1 Cl1 88.6(2) . . ?
Cl3 Au1 Cl1 91.4(2) . . ?
Cl1 Au1 Cl1 177.2(5) 2 . ?
C1 N1 C1 124.9(7) 8_665 . ?
C1 C1 N1 117.6(3) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.249
_diffrn_reflns_theta_full        36.39
_diffrn_measured_fraction_theta_full 0.249
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.152

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_5_80kbar
_database_code_depnum_ccdc_archive 'CCDC 1531288'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.7706(3)
_cell_length_b                   7.7706(3)
_cell_length_c                   15.666(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     946.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1570
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      36.51

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    16.618

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 0.58GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         580000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1570
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         36.51
_reflns_number_total             320
_reflns_number_gt                240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+12.1693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         320
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.23569(15) 0.0326(13) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3834(12) 0.043(2) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.0893(12) 0.043(2) Uani 1 4 d SU . .
N1 N 0.8700(4) 0.1300(4) 0.0000 0.042(3) Uani 1 2 d SDU . .
H1A H 0.9482 0.0518 0.0000 0.050 Uiso 0.50 2 calc SPR . .
C1 C 0.8130(9) 0.1859(9) 0.0751(6) 0.042(3) Uani 1 1 d DU . .
H1 H 0.8555 0.1410 0.1260 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.4567(3) 0.0433(3) 0.2331(7) 0.053(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.293(18) . ?
Au1 Cl3 2.314(18) . ?
Au1 Cl1 2.272(3) 2 ?
Au1 Cl1 2.272(3) . ?
N1 C1 1.331(8) 8_665 ?
N1 C1 1.331(8) . ?
C1 C1 1.397(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(1) . . ?
Cl4 Au1 Cl1 89.0(3) . 2 ?
Cl3 Au1 Cl1 91.0(3) . 2 ?
Cl4 Au1 Cl1 89.0(3) . . ?
Cl3 Au1 Cl1 91.0(3) . . ?
Cl1 Au1 Cl1 178.0(5) 2 . ?
C1 N1 C1 124.5(7) 8_665 . ?
C1 C1 N1 117.8(3) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.254
_diffrn_reflns_theta_full        36.51
_diffrn_measured_fraction_theta_full 0.254
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.108

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_12_30kbar
_database_code_depnum_ccdc_archive 'CCDC 1531289'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.6937(2)
_cell_length_b                   7.6937(2)
_cell_length_c                   15.371(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     909.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1475
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      35.88

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    17.278

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 1.23GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1230000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1475
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.97
_diffrn_reflns_theta_max         35.88
_reflns_number_total             298
_reflns_number_gt                241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0130P)²+8.9916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         298
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.23398(12) 0.0304(13) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3826(11) 0.0390(19) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.0869(12) 0.039(2) Uani 1 4 d SU . .
N1 N 0.8710(4) 0.1290(4) 0.0000 0.038(3) Uani 1 2 d SDU . .
H1A H 0.9500 0.0500 0.0000 0.045 Uiso 0.50 2 calc SPR . .
C1 C 0.8136(8) 0.1848(8) 0.0765(6) 0.038(3) Uani 1 1 d DU . .
H1 H 0.8562 0.1390 0.1282 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.4597(3) 0.0403(3) 0.2309(5) 0.046(2) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.261(18) . ?
Au1 Cl3 2.284(17) . ?
Au1 Cl1 2.282(3) 2 ?
Au1 Cl1 2.282(3) . ?
N1 C1 1.327(8) 8_665 ?
N1 C1 1.327(8) . ?
C1 C1 1.401(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(1) . . ?
Cl4 Au1 Cl1 88.8(2) . 2 ?
Cl3 Au1 Cl1 91.2(2) . 2 ?
Cl4 Au1 Cl1 88.8(2) . . ?
Cl3 Au1 Cl1 91.2(2) . . ?
Cl1 Au1 Cl1 177.6(4) 2 . ?
C1 N1 C1 124.7(7) 8_665 . ?
C1 C1 N1 117.6(3) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.258
_diffrn_reflns_theta_full        35.88
_diffrn_measured_fraction_theta_full 0.258
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.103

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_96_85kbar
_database_code_depnum_ccdc_archive 'CCDC 1531296'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.2305(4)
_cell_length_b                   7.2305(4)
_cell_length_c                   14.50(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     758.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1252
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      36.03

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    20.740

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 9.685GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         9685000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1252
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         36.03
_reflns_number_total             254
_reflns_number_gt                195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0522P)²+29.2231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         254
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2285(4) 0.039(2) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.377(3) 0.045(3) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.083(3) 0.050(3) Uani 1 4 d SU . .
N1 N 0.8786(5) 0.1214(5) 0.0000 0.046(5) Uani 1 2 d SDU . .
H1A H 0.9627 0.0373 0.0000 0.056 Uiso 0.50 2 calc SPR . .
C1 C 0.8174(17) 0.1807(16) 0.0812(7) 0.044(5) Uani 1 1 d DU . .
H1 H 0.8627 0.1318 0.1361 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.4708(8) 0.0292(8) 0.2194(14) 0.058(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.10(4) . ?
Au1 Cl3 2.15(4) . ?
Au1 Cl1 2.262(8) 2 ?
Au1 Cl1 2.262(8) . ?
N1 C1 1.329(9) 8_665 ?
N1 C1 1.329(9) . ?
C1 C1 1.398(9) 2_655 ?

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
Cl4 Au1 Cl3 180.000(3) . . ?
Cl4 Au1 Cl1 86.7(5) . 2 ?
Cl3 Au1 Cl1 93.3(5) . 2 ?
Cl4 Au1 Cl1 86.7(5) . . ?
Cl3 Au1 Cl1 93.3(5) . . ?
Cl1 Au1 Cl1 173.3(10) 2 . ?
C1 N1 C1 124.8(7) 8_665 . ?
C1 C1 N1 117.6(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.259
_diffrn_reflns_theta_full        36.03
_diffrn_measured_fraction_theta_full 0.259
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.211

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_78_50kbar
_database_code_depnum_ccdc_archive 'CCDC 1531294'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.3190(2)
_cell_length_b                   7.3190(2)
_cell_length_c                   14.595(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     781.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1341
_cell_measurement_theta_min      4.18
_cell_measurement_theta_max      35.54

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    20.107

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 7.85GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         7850000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1341
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.18
_diffrn_reflns_theta_max         35.54
_reflns_number_total             267
_reflns_number_gt                223
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0611P)²+12.9841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         267
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2286(2) 0.0321(19) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3743(19) 0.037(2) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.084(2) 0.041(2) Uani 1 4 d SU . .
N1 N 0.8769(5) 0.1231(5) 0.0000 0.038(4) Uani 1 2 d SDU . .
H1A H 0.9600 0.0400 0.0000 0.045 Uiso 0.50 2 calc SPR . .
C1 C 0.8175(11) 0.1821(11) 0.0806(7) 0.037(4) Uani 1 1 d DU . .
H1 H 0.8637 0.1351 0.1351 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.4683(5) 0.0317(5) 0.2203(8) 0.049(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.11(3) . ?
Au1 Cl3 2.13(3) . ?
Au1 Cl1 2.263(5) 2 ?
Au1 Cl1 2.263(5) . ?
N1 C1 1.327(8) 8_665 ?
N1 C1 1.327(8) . ?
C1 C1 1.401(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(2) . . ?
Cl4 Au1 Cl1 86.9(3) . 2 ?
Cl3 Au1 Cl1 93.1(3) . 2 ?
Cl4 Au1 Cl1 86.9(3) . . ?
Cl3 Au1 Cl1 93.1(3) . . ?
Cl1 Au1 Cl1 173.8(6) 2 . ?
C1 N1 C1 125.0(7) 8_665 . ?
C1 C1 N1 117.5(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.274
_diffrn_reflns_theta_full        35.54
_diffrn_measured_fraction_theta_full 0.274
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.180

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_106_55kbar
_database_code_depnum_ccdc_archive 'CCDC 1531297'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.1959(5)
_cell_length_b                   7.1959(5)
_cell_length_c                   14.39(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     745.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1234
_cell_measurement_theta_min      4.25
_cell_measurement_theta_max      35.90

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    21.098

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 10.655GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         10665000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1234
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         35.90
_reflns_number_total             252
_reflns_number_gt                185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0731P)²+8.7517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         252
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2288(4) 0.050(2) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.378(2) 0.053(3) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.083(3) 0.060(3) Uani 1 4 d SU . .
N1 N 0.8790(5) 0.1210(5) 0.0000 0.064(5) Uani 1 2 d SDU . .
H1A H 0.9635 0.0365 0.0000 0.076 Uiso 0.50 2 calc SPR . .
C1 C 0.8182(15) 0.1810(15) 0.0818(7) 0.061(5) Uani 1 1 d DU . .
H1 H 0.8647 0.1328 0.1371 0.074 Uiso 1 1 calc R . .
Cl1 Cl 0.4717(7) 0.0283(7) 0.2194(11) 0.068(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.10(4) . ?
Au1 Cl3 2.14(3) . ?
Au1 Cl1 2.260(7) 2 ?
Au1 Cl1 2.260(7) . ?
N1 C1 1.328(9) 8_665 ?
N1 C1 1.328(9) . ?
C1 C1 1.397(9) 2_655 ?

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
Cl4 Au1 Cl3 180.000(3) . . ?
Cl4 Au1 Cl1 86.5(4) . 2 ?
Cl3 Au1 Cl1 93.5(4) . 2 ?
Cl4 Au1 Cl1 86.5(4) . . ?
Cl3 Au1 Cl1 93.5(4) . . ?
Cl1 Au1 Cl1 173.1(8) 2 . ?
C1 N1 C1 124.9(7) 8_665 . ?
C1 C1 N1 117.6(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.263
_diffrn_reflns_theta_full        35.90
_diffrn_measured_fraction_theta_full 0.263
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.163

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_275K
_database_code_depnum_ccdc_archive 'CCDC 1531274'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.88180(10)
_cell_length_b                   7.88180(10)
_cell_length_c                   15.8455(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     984.37(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    275(2)
_cell_measurement_reflns_used    6067
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      29.09

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    15.970
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 275 K. 
;

_diffrn_ambient_temperature      275(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6067
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         29.09
_reflns_number_total             709
_reflns_number_gt                538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         709
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26290(3) 0.0290(3) Uani 1 4 d S . .
Cl1 Cl 1.04581(17) 0.04581(17) 0.26492(11) 0.0494(6) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.4071(3) 0.0409(8) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.1188(3) 0.0418(8) Uani 1 4 d S . .
N1 N 0.8709(5) 0.1291(5) 0.0000 0.0386(12) Uani 1 2 d S . .
H1A H 0.9480 0.0520 0.0000 0.046 Uiso 0.50 2 calc SPR . .
C1 C 0.8130(8) 0.1875(8) 0.0722(3) 0.0424(12) Uani 1 1 d . . .
H1 H 0.8556 0.1460 0.1229 0.051 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.284(4) . ?
Au1 Cl3 2.283(4) . ?
Au1 Cl1 2.2762(19) 2_755 ?
Au1 Cl1 2.2762(19) . ?
N1 C1 1.315(6) . ?
N1 C1 1.315(6) 8_665 ?
C1 C1 1.399(14) 2_655 ?

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
Cl2 Au1 Cl3 180.0 . . ?
Cl2 Au1 Cl1 89.19(5) . 2_755 ?
Cl3 Au1 Cl1 90.81(5) . 2_755 ?
Cl2 Au1 Cl1 89.19(5) . . ?
Cl3 Au1 Cl1 90.81(5) . . ?
Cl1 Au1 Cl1 178.39(9) 2_755 . ?
C1 N1 C1 121.0(7) . 8_665 ?
N1 C1 C1 119.5(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        29.09
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         2.738
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.279
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
#
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_296K
_database_code_depnum_ccdc_archive 'CCDC 1531275'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.89140(10)
_cell_length_b                   7.89140(10)
_cell_length_c                   15.8623(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     987.81(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    14347
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      34.79

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    15.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 296 K. 
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14347
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         34.79
_reflns_number_total             1145
_reflns_number_gt                811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+1.1700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1145
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26286(2) 0.02303(12) Uani 1 4 d S . .
Cl1 Cl 1.04552(15) 0.04552(15) 0.26482(10) 0.0426(4) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.40701(18) 0.0347(5) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.11899(18) 0.0365(5) Uani 1 4 d S . .
N1 N 0.8712(4) 0.1288(4) 0.0000 0.0316(10) Uani 1 2 d S . .
H1A H 0.9482 0.0518 0.0000 0.038 Uiso 0.50 2 calc SPR . .
C1 C 0.8130(6) 0.1875(6) 0.0721(3) 0.0351(9) Uani 1 1 d . . .
H1 H 0.8555 0.1463 0.1228 0.042 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.287(3) . ?
Au1 Cl3 2.282(3) . ?
Au1 Cl1 2.2823(16) 2_755 ?
Au1 Cl1 2.2823(16) . ?
N1 C1 1.316(5) . ?
N1 C1 1.316(5) 8_665 ?
C1 C1 1.401(10) 2_655 ?

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
Cl2 Au1 Cl3 180.0 . . ?
Cl2 Au1 Cl1 89.22(4) . 2_755 ?
Cl3 Au1 Cl1 90.78(4) . 2_755 ?
Cl2 Au1 Cl1 89.22(4) . . ?
Cl3 Au1 Cl1 90.78(4) . . ?
Cl1 Au1 Cl1 178.44(8) 2_755 . ?
C1 N1 C1 120.6(6) . 8_665 ?
N1 C1 C1 119.7(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        34.79
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         5.083
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.238

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
#

#===end                                          

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_190K
_database_code_depnum_ccdc_archive 'CCDC 1531271'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.85600(10)
_cell_length_b                   7.85600(10)
_cell_length_c                   15.7916(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     974.61(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    5963
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.99

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    16.130
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_T_max  0.040
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 190 K. 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5963
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         28.99
_reflns_number_total             700
_reflns_number_gt                576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0722P)²+0.0589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         700
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26349(3) 0.0217(3) Uani 1 4 d S . .
Cl1 Cl 1.04441(15) 0.04441(15) 0.26567(11) 0.0360(5) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.4085(3) 0.0294(8) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.1187(3) 0.0303(8) Uani 1 4 d S . .
N1 N 0.8717(4) 0.1283(4) 0.0000 0.0287(11) Uani 1 2 d S . .
H1A H 0.9492 0.0508 0.0000 0.034 Uiso 0.50 2 calc SPR . .
C1 C 0.8119(7) 0.1890(7) 0.0726(3) 0.0306(10) Uani 1 1 d . . .
H1 H 0.8545 0.1483 0.1237 0.037 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.290(4) . ?
Au1 Cl3 2.287(4) . ?
Au1 Cl1 2.2844(17) 2_755 ?
Au1 Cl1 2.2844(17) . ?
N1 C1 1.328(6) . ?
N1 C1 1.328(6) 8_665 ?
C1 C1 1.365(12) 2_655 ?

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
Cl2 Au1 Cl3 180.0 . . ?
Cl2 Au1 Cl1 89.14(4) . 2_755 ?
Cl3 Au1 Cl1 90.86(4) . 2_755 ?
Cl2 Au1 Cl1 89.14(4) . . ?
Cl3 Au1 Cl1 90.86(4) . . ?
Cl1 Au1 Cl1 178.28(9) 2_755 . ?
C1 N1 C1 119.4(6) . 8_665 ?
N1 C1 C1 120.3(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         3.456
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.320

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
#
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_220K
_database_code_depnum_ccdc_archive 'CCDC 1531272'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.86500(10)
_cell_length_b                   7.86500(10)
_cell_length_c                   15.8105(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     978.01(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    5990
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.10

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    16.074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_T_max  0.040
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 220 K. 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5990
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         29.10
_reflns_number_total             704
_reflns_number_gt                565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         704
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26327(3) 0.0240(3) Uani 1 4 d S . .
Cl1 Cl 1.04494(15) 0.04494(15) 0.26534(11) 0.0400(5) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.4080(3) 0.0335(8) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.1191(3) 0.0342(8) Uani 1 4 d S . .
N1 N 0.8714(5) 0.1286(5) 0.0000 0.0314(12) Uani 1 2 d S . .
H1A H 0.9488 0.0512 0.0000 0.038 Uiso 0.50 2 calc SPR . .
C1 C 0.8129(7) 0.1874(7) 0.0726(3) 0.0349(11) Uani 1 1 d . . .
H1 H 0.8554 0.1458 0.1234 0.042 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.288(4) . ?
Au1 Cl3 2.280(4) . ?
Au1 Cl1 2.2811(17) 2_755 ?
Au1 Cl1 2.2811(17) . ?
N1 C1 1.320(6) . ?
N1 C1 1.320(6) 8_665 ?
C1 C1 1.396(12) 2_655 ?

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
Cl2 Au1 Cl3 180.0 . . ?
Cl2 Au1 Cl1 89.18(4) . 2_755 ?
Cl3 Au1 Cl1 90.82(4) . 2_755 ?
Cl2 Au1 Cl1 89.18(4) . . ?
Cl3 Au1 Cl1 90.82(4) . . ?
Cl1 Au1 Cl1 178.36(9) 2_755 . ?
C1 N1 C1 120.7(6) . 8_665 ?
N1 C1 C1 119.6(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        29.10
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         3.213
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.306
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
#
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_119_80kbar
_database_code_depnum_ccdc_archive 'CCDC 1531298'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.1293(6)
_cell_length_b                   7.1293(6)
_cell_length_c                   14.38(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     730.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1135
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      36.02

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    21.510

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 11.98GPa. 
;


_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         11980000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1135
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.28
_diffrn_reflns_theta_max         36.02
_reflns_number_total             251
_reflns_number_gt                166
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0752P)²+10.6428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         251
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2170
_refine_ls_wR_factor_gt          0.1933
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2285(5) 0.065(2) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.380(3) 0.071(3) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.077(4) 0.082(4) Uani 1 4 d SU . .
N1 N 0.8802(5) 0.1198(5) 0.0000 0.086(6) Uani 1 2 d SDU . .
H1A H 0.9655 0.0345 0.0000 0.103 Uiso 0.50 2 calc SPR . .
C1 C 0.818(2) 0.179(2) 0.0819(7) 0.085(6) Uani 1 1 d DU . .
H1 H 0.8622 0.1285 0.1372 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.4728(9) 0.0272(9) 0.2190(12) 0.081(4) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.18(5) . ?
Au1 Cl3 2.18(4) . ?
Au1 Cl1 2.251(8) 2 ?
Au1 Cl1 2.251(8) . ?
N1 C1 1.329(9) 8_665 ?
N1 C1 1.329(9) . ?
C1 C1 1.394(9) 2_655 ?

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
Cl4 Au1 Cl3 180.000(4) . . ?
Cl4 Au1 Cl1 86.5(5) . 2 ?
Cl3 Au1 Cl1 93.5(5) . 2 ?
Cl4 Au1 Cl1 86.5(5) . . ?
Cl3 Au1 Cl1 93.5(5) . . ?
Cl1 Au1 Cl1 173.0(10) 2 . ?
C1 N1 C1 124.8(7) 8_665 . ?
C1 C1 N1 117.6(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.263
_diffrn_reflns_theta_full        36.02
_diffrn_measured_fraction_theta_full 0.263
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.144

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_40_35kbar
_database_code_depnum_ccdc_archive 'CCDC 1531292'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.4964(2)
_cell_length_b                   7.4964(2)
_cell_length_c                   15.034(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     844.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1393
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      37.14

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    18.607

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 4.035GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         4035000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1393
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         37.14
_reflns_number_total             280
_reflns_number_gt                231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+13.6130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         280
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.23125(18) 0.0275(17) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3787(16) 0.035(2) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.0860(17) 0.036(2) Uani 1 4 d SU . .
N1 N 0.8740(4) 0.1260(4) 0.0000 0.033(4) Uani 1 2 d SDU . .
H1A H 0.9551 0.0449 0.0000 0.040 Uiso 0.50 2 calc SPR . .
C1 C 0.8153(10) 0.1831(10) 0.0783(6) 0.036(3) Uani 1 1 d DU . .
H1 H 0.8592 0.1360 0.1312 0.043 Uiso 1 1 calc R . .
Cl1 Cl 0.4637(4) 0.0363(4) 0.2261(7) 0.045(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.18(2) . ?
Au1 Cl3 2.22(2) . ?
Au1 Cl1 2.267(4) 2 ?
Au1 Cl1 2.267(4) . ?
N1 C1 1.328(8) 8_665 ?
N1 C1 1.328(8) . ?
C1 C1 1.402(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(2) . . ?
Cl4 Au1 Cl1 88.0(3) . 2 ?
Cl3 Au1 Cl1 92.0(3) . 2 ?
Cl4 Au1 Cl1 88.0(3) . . ?
Cl3 Au1 Cl1 92.0(3) . . ?
Cl1 Au1 Cl1 176.1(6) 2 . ?
C1 N1 C1 124.9(7) 8_665 . ?
C1 C1 N1 117.5(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.237
_diffrn_reflns_theta_full        37.14
_diffrn_measured_fraction_theta_full 0.237
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.156

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_27_70kbar
_database_code_depnum_ccdc_archive 'CCDC 1531291'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.56550(10)
_cell_length_b                   7.56550(10)
_cell_length_c                   15.147(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     867.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1429
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      36.58

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    18.132

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 2.77GPa. 
;


_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         2770000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1429
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         36.58
_reflns_number_total             291
_reflns_number_gt                229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0323P)²+12.2654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         291
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.23232(17) 0.0268(16) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3794(15) 0.035(2) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.0871(16) 0.035(2) Uani 1 4 d SU . .
N1 N 0.8729(4) 0.1271(4) 0.0000 0.036(4) Uani 1 2 d SDU . .
H1A H 0.9533 0.0467 0.0000 0.043 Uiso 0.50 2 calc SPR . .
C1 C 0.8150(10) 0.1840(10) 0.0776(6) 0.037(3) Uani 1 1 d DU . .
H1 H 0.8591 0.1380 0.1301 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.4619(4) 0.0381(4) 0.2280(7) 0.045(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.20(2) . ?
Au1 Cl3 2.23(2) . ?
Au1 Cl1 2.268(4) 2 ?
Au1 Cl1 2.268(4) . ?
N1 C1 1.327(8) 8_665 ?
N1 C1 1.327(8) . ?
C1 C1 1.402(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(2) . . ?
Cl4 Au1 Cl1 88.4(3) . 2 ?
Cl3 Au1 Cl1 91.6(3) . 2 ?
Cl4 Au1 Cl1 88.4(3) . . ?
Cl3 Au1 Cl1 91.6(3) . . ?
Cl1 Au1 Cl1 176.7(5) 2 . ?
C1 N1 C1 124.9(7) 8_665 . ?
C1 C1 N1 117.6(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.249
_diffrn_reflns_theta_full        36.58
_diffrn_measured_fraction_theta_full 0.249
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.158

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_126_75kbar
_database_code_depnum_ccdc_archive 'CCDC 1531299'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.1172(7)
_cell_length_b                   7.1172(7)
_cell_length_c                   14.30(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     724.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1685
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      39.20

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    21.696

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 12.675GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         12675000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1685
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.05
_diffrn_reflns_theta_max         39.20
_reflns_number_total             292
_reflns_number_gt                120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1225P)²+13.9344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         292
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.3053
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2293(8) 0.082(3) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.385(5) 0.090(4) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.078(6) 0.100(5) Uani 1 4 d SU . .
N1 N 0.8804(5) 0.1196(5) 0.0000 0.117(8) Uani 1 2 d SDU . .
H1A H 0.9659 0.0341 0.0000 0.140 Uiso 0.50 2 calc SPR . .
C1 C 0.818(3) 0.179(3) 0.0824(7) 0.116(8) Uani 1 1 d DU . .
H1 H 0.8634 0.1291 0.1380 0.139 Uiso 1 1 calc R . .
Cl1 Cl 0.4733(11) 0.0267(11) 0.2186(15) 0.102(4) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.16(8) . ?
Au1 Cl3 2.23(6) . ?
Au1 Cl1 2.253(11) 2 ?
Au1 Cl1 2.253(11) . ?
N1 C1 1.329(9) 8_665 ?
N1 C1 1.329(9) . ?
C1 C1 1.395(9) 2_655 ?

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
Cl4 Au1 Cl3 180.000(6) . . ?
Cl4 Au1 Cl1 86.1(6) . 2 ?
Cl3 Au1 Cl1 93.9(6) . 2 ?
Cl4 Au1 Cl1 86.1(6) . . ?
Cl3 Au1 Cl1 93.9(6) . . ?
Cl1 Au1 Cl1 172.2(12) 2 . ?
C1 N1 C1 124.8(8) 8_665 . ?
C1 C1 N1 117.6(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.252
_diffrn_reflns_theta_full        39.20
_diffrn_measured_fraction_theta_full 0.252
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.288

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 

#===end
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_92_30kbar
_database_code_depnum_ccdc_archive 'CCDC 1531295'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.2677(3)
_cell_length_b                   7.2677(3)
_cell_length_c                   14.46(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     764.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1264
_cell_measurement_theta_min      4.21
_cell_measurement_theta_max      35.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    20.576

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 9.23GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         9230000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1264
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         35.50
_reflns_number_total             255
_reflns_number_gt                197
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0859P)²+11.6766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         255
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2287(3) 0.040(2) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.373(2) 0.043(3) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.089(3) 0.048(3) Uani 1 4 d SU . .
N1 N 0.8778(5) 0.1222(5) 0.0000 0.051(5) Uani 1 2 d SDU . .
H1A H 0.9614 0.0386 0.0000 0.061 Uiso 0.50 2 calc SPR . .
C1 C 0.8180(15) 0.1819(15) 0.0814(7) 0.050(5) Uani 1 1 d DU . .
H1 H 0.8649 0.1350 0.1364 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.4699(7) 0.0301(7) 0.2198(10) 0.056(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.02(4) . ?
Au1 Cl3 2.08(3) . ?
Au1 Cl1 2.264(7) 2 ?
Au1 Cl1 2.264(7) . ?
N1 C1 1.327(9) 8_665 ?
N1 C1 1.327(9) . ?
C1 C1 1.399(9) 2_655 ?

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
Cl4 Au1 Cl3 180.000(3) . . ?
Cl4 Au1 Cl1 86.7(4) . 2 ?
Cl3 Au1 Cl1 93.3(4) . 2 ?
Cl4 Au1 Cl1 86.7(4) . . ?
Cl3 Au1 Cl1 93.3(4) . . ?
Cl1 Au1 Cl1 173.5(8) 2 . ?
C1 N1 C1 124.9(7) 8_665 . ?
C1 C1 N1 117.5(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.267
_diffrn_reflns_theta_full        35.50
_diffrn_measured_fraction_theta_full 0.267
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.200

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_61_65kbar
_database_code_depnum_ccdc_archive 'CCDC 1531293'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.38700(10)
_cell_length_b                   7.38700(10)
_cell_length_c                   14.791(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     807.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1375
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      37.62

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    19.478

_exptl_special_details           
; 
 Data was collected at room temperature (296 K) and 6.165GPa. 
;

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         6165000
_diffrn_radiation_wavelength     0.41438
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1375
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.14
_diffrn_reflns_theta_max         37.62
_reflns_number_total             274
_reflns_number_gt                229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+13.7154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         274
_refine_ls_number_parameters     33
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.2295(2) 0.0288(18) Uani 1 4 d SU . .
Cl3 Cl 0.2500 0.2500 0.3758(18) 0.035(2) Uani 1 4 d SU . .
Cl4 Cl 0.2500 0.2500 0.085(2) 0.036(2) Uani 1 4 d SU . .
N1 N 0.8757(4) 0.1243(4) 0.0000 0.031(4) Uani 1 2 d SDU . .
H1A H 0.9581 0.0419 0.0000 0.037 Uiso 0.50 2 calc SPR . .
C1 C 0.8166(11) 0.1825(10) 0.0796(7) 0.031(3) Uani 1 1 d DU . .
H1 H 0.8620 0.1355 0.1334 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.4665(5) 0.0335(5) 0.2232(8) 0.045(3) Uani 1 2 d SU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl4 2.13(3) . ?
Au1 Cl3 2.16(3) . ?
Au1 Cl1 2.263(5) 2 ?
Au1 Cl1 2.263(5) . ?
N1 C1 1.328(8) 8_665 ?
N1 C1 1.328(8) . ?
C1 C1 1.401(8) 2_655 ?

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
Cl4 Au1 Cl3 180.000(2) . . ?
Cl4 Au1 Cl1 87.7(3) . 2 ?
Cl3 Au1 Cl1 92.3(3) . 2 ?
Cl4 Au1 Cl1 87.7(3) . . ?
Cl3 Au1 Cl1 92.3(3) . . ?
Cl1 Au1 Cl1 175.3(6) 2 . ?
C1 N1 C1 125.0(7) 8_665 . ?
C1 C1 N1 117.5(4) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.235
_diffrn_reflns_theta_full        37.62
_diffrn_measured_fraction_theta_full 0.235
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.181

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_pyrazinium_tetrachloroaurate_250K
_database_code_depnum_ccdc_archive 'CCDC 1531273'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
pyrazinium tetrachloroaurate 
;
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   7.87450(10)
_cell_length_b                   7.87450(10)
_cell_length_c                   15.8305(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     981.61(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    6025
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      29.10

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    16.015
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_process_details   
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;

_exptl_special_details           
; 
 Data was collected at ambient pressure (100 kPa) and 250 K. 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6025
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         29.10
_reflns_number_total             706
_reflns_number_gt                554
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         706
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.2500 0.2500 0.26308(3) 0.0267(3) Uani 1 4 d S . .
Cl1 Cl 1.04520(16) 0.04520(16) 0.26514(11) 0.0449(5) Uani 1 2 d S . .
Cl2 Cl 1.2500 0.2500 0.4075(3) 0.0372(8) Uani 1 4 d S . .
Cl3 Cl 1.2500 0.2500 0.1188(3) 0.0384(8) Uani 1 4 d S . .
N1 N 0.8714(5) 0.1286(5) 0.0000 0.0353(12) Uani 1 2 d S . .
H1A H 0.9486 0.0514 0.0000 0.042 Uiso 0.50 2 calc SPR . .
C1 C 0.8124(7) 0.1873(7) 0.0725(3) 0.0381(11) Uani 1 1 d . . .
H1 H 0.8540 0.1450 0.1233 0.046 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Cl2 2.287(4) . ?
Au1 Cl3 2.284(4) . ?
Au1 Cl1 2.2809(18) 2_755 ?
Au1 Cl1 2.2809(18) . ?
N1 C1 1.321(6) . ?
N1 C1 1.321(6) 8_665 ?
C1 C1 1.393(13) 2_655 ?

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
Cl2 Au1 Cl3 180.0 . . ?
Cl2 Au1 Cl1 89.18(5) . 2_755 ?
Cl3 Au1 Cl1 90.82(5) . 2_755 ?
Cl2 Au1 Cl1 89.18(5) . . ?
Cl3 Au1 Cl1 90.82(5) . . ?
Cl1 Au1 Cl1 178.36(9) 2_755 . ?
C1 N1 C1 120.6(6) . 8_665 ?
N1 C1 C1 119.7(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        29.10
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         2.943
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.291

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
#
