A giant 2-dimensional dielectric response in a compressed hydrogen-bonded hybrid organic‒inorganic salt
Paliwoda, Damian; Szafrański, Marek; Hanfland, Michael; Katrusiak, Andrzej; Journal of Materials Chemistry C 6 (2018) 7689–; doi:10.1039/C8TC02464B

data_7237385
_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                   7.89140(10)
_cell_length_b                   7.89140(10)
_cell_length_c                   15.8623(3)
_cell_measurement_reflns_used    14347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.79
_cell_measurement_theta_min      2.57
_cell_volume                     987.81(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_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14347
_diffrn_reflns_theta_full        34.79
_diffrn_reflns_theta_max         34.79
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.914
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.083
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0333
_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/[\s^2^(Fo^2^)+(0.0559P)^2^+1.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                811
_reflns_number_total             1145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02464b2.cif
_cod_data_source_block           pyrazinium_tetrachloroaurate_296K
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               7237385