Structure of a new chloroauric acid.
Kubus, Mariusz; Ströbele, Markus; Meyer, H Jürgen; Acta crystallographica Section B, Structural science, crystal engineering and materials 70 (2014) 897–899; doi:10.1107/S2052520614018563

data_2311665
_publ_section_title
;
 Structure of a new chloroauric acid.
;
_journal_coeditor_code           BP5071
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              897
_journal_page_last               899
_journal_paper_doi               10.1107/S2052520614018563
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C1.29 H7.59 Au Cl4 O2'
_chemical_formula_weight         393.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.31(3)
_cell_angle_beta                 104.08(3)
_cell_angle_gamma                109.21(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0454(18)
_cell_length_b                   8.0457(18)
_cell_length_c                   10.291(2)
_cell_measurement_reflns_used    6932
_cell_measurement_temperature    235(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.72
_cell_volume                     601.3(3)
_computing_cell_refinement       'STOE IPDS-Software'
_computing_data_collection       'STOE IPDS-Software'
_computing_data_reduction        'STOE IPDS-Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      235(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       Oscillation
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6932
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0.0001
_exptl_absorpt_coefficient_mu    13.070
_exptl_absorpt_correction_T_max  0.1225
_exptl_absorpt_correction_T_min  0.0578
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red/X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1719
_reflns_number_total             1986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5071sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        601.3(2)
_cod_database_code               2311665