#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:29:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237390
loop_
_publ_author_name
'Paliwoda, Damian'
'Szafrański, Marek'
'Hanfland, Michael'
'Katrusiak, Andrzej'
_publ_section_title
;
 A giant 2-dimensional dielectric response in a compressed hydrogen-bonded
 hybrid organic--inorganic salt
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7689
_journal_paper_doi               10.1039/C8TC02464B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C4 H5 N2 Au Cl4'
_chemical_formula_sum            'C4 H5 Au Cl4 N2'
_chemical_formula_weight         419.87
_chemical_name_common            'pyrazinium tetrachloroaurate'
_chemical_name_systematic
; 
pyrazinium tetrachloroaurate 
;
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.56550(10)
_cell_length_b                   7.56550(10)
_cell_length_c                   15.147(6)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.58
_cell_measurement_theta_min      4.04
_cell_volume                     867.0(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         2770000
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.249
_diffrn_measured_fraction_theta_max 0.249
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41438
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1429
_diffrn_reflns_theta_full        36.58
_diffrn_reflns_theta_max         36.58
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.132
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         291
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+12.2654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                229
_reflns_number_total             291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02464b2.cif
_cod_data_source_block           pyrazinium_tetrachloroaurate_27_70kbar
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               7237390
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.2500 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
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
