Piperazine-1,4-diium bis[tetrachloridoaurate(III)] dihydrate
Polishchuk, Anna V.; Karaseva, Emilia T.; Pushilin, Mikhail A.; Acta Crystallographica Section E 65 (2009) m1377–; doi:10.1107/S1600536809041063

data_2224022
_publ_section_title
;
 Piperazine-1,4-diium bis[tetrachloridoaurate(III)] dihydrate
;
_journal_coeditor_code           SU2149
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_paper_doi               10.1107/S1600536809041063
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C4 H12 N2) [Au Cl4]2, 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, 2(Au Cl4 -), 2(H2 O)'
_chemical_formula_sum            'C4 H16 Au2 Cl8 N2 O2'
_chemical_formula_weight         801.72
_chemical_name_common            'piperazinediium tetrachloroaurate(III)'
_chemical_name_systematic
;
Piperazine-1,4-diium bis[tetrachloridoaurate(III)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.565(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7327(11)
_cell_length_b                   10.1114(15)
_cell_length_c                   11.9024(18)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.558
_cell_measurement_theta_min      3.397
_cell_volume                     896.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker SMART CCD 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    17.531
_exptl_absorpt_correction_T_max  0.25061
_exptl_absorpt_correction_T_min  0.04257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP and SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.747
_refine_ls_extinction_coef       0.01512(17)
_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   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                2446
_reflns_number_total             2630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2149.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224022
_cod_database_fobs_code          2224022