4,4'-Bi(1<i>H</i>-pyrazol-2-ium) tetrachloridoaurate(III) chloride: a three-dimensional cationic cooperite-like framework with multiple pyrazolium‒chloride hydrogen-bonding interactions
Domasevitch, Konstantin V.; Acta Crystallographica Section C 68 (2012) m169–m172; doi:10.1107/S0108270112024389

data_2018525
_publ_section_title
;
 4,4'-Bi(1<i>H</i>-pyrazol-2-ium) tetrachloridoaurate(III) chloride: a
 three-dimensional cationic cooperite-like framework with multiple
 pyrazolium--chloride hydrogen-bonding interactions
;
_journal_coeditor_code           EM3049
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m169
_journal_page_last               m172
_journal_paper_doi               10.1107/S0108270112024389
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C6 H8 N4) [Au Cl4] Cl'
_chemical_formula_moiety         'C6 H8 N4 2+, Au Cl4 -, Cl -'
_chemical_formula_sum            'C6 H8 Au Cl5 N4'
_chemical_formula_weight         510.38
_chemical_name_systematic
;
4,4'-Bi(1<i>H</i>-pyrazol-2-ium) tetrachloridoaurate(III) chloride
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.533(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5768(8)
_cell_length_b                   16.0166(9)
_cell_length_c                   7.1617(5)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.19
_cell_volume                     1350.99(17)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6076
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.856
_exptl_absorpt_correction_T_max  0.4150
_exptl_absorpt_correction_T_min  0.3555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.306
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                1798
_reflns_number_total             1967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018525
_cod_database_fobs_code          2018525