1,3-Benzothiazolium tetrachloridoaurate(III) tetrahydrofuran solvate
Hagos, Tesfamariam K.; Nogai, Stefan D.; Dobrzańska, Liliana; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 65 (2009) m255–m256; doi:10.1107/S1600536809003572

data_2221152
_publ_section_title
;
 1,3-Benzothiazolium tetrachloridoaurate(III) tetrahydrofuran solvate
;
_journal_coeditor_code           NG2541
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m255
_journal_page_last               m256
_journal_paper_doi               10.1107/S1600536809003572
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H6 N S) [Au Cl4], C4 H8 O'
_chemical_formula_moiety         'C7 H6 N S +, Au Cl4 -, C4 H8 O'
_chemical_formula_sum            'C11 H14 Au Cl4 N O S'
_chemical_formula_weight         547.06
_chemical_name_common            work
_chemical_name_systematic
;
1,3-Benzothiazolium tetrachloridoaurate(III) tetrahydrofuran solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                99.3310(10)
_cell_angle_beta                 107.5790(10)
_cell_angle_gamma                104.483(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3213(7)
_cell_length_b                   10.3498(10)
_cell_length_c                   11.8783(12)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.136
_cell_measurement_theta_min      2.424
_cell_volume                     802.75(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4957
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    9.949
_exptl_absorpt_correction_T_max  0.3708
_exptl_absorpt_correction_T_min  0.1012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0432P)^2^+0.5801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                3325
_reflns_number_total             3504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2541.cif
_cod_data_source_block           I
_cod_database_code               2221152
_cod_database_fobs_code          2221152