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#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221152
loop_
_publ_author_name
'Hagos, Tesfamariam K.'
'Nogai, Stefan D.'
'Dobrzańska, Liliana'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_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       ω
_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/[σ²(Fo²)+(0.0432P)²+0.5801P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            ng2541.cif
_cod_data_source_block           I
_cod_database_code               2221152
_cod_database_fobs_code          2221152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.00874(2) 0.215338(16) 0.234396(14) 0.01707(7) Uani d . 1 . .
Cl Cl1 0.03040(19) -0.00191(12) 0.22763(11) 0.0318(3) Uani d . 1 . .
Cl Cl2 -0.26390(17) 0.12764(11) 0.05577(10) 0.0235(2) Uani d . 1 . .
Cl Cl3 -0.00788(18) 0.43396(11) 0.24088(10) 0.0249(2) Uani d . 1 . .
Cl Cl4 0.27948(17) 0.29983(13) 0.41246(10) 0.0287(2) Uani d . 1 . .
C C5 0.6777(7) 0.7714(5) 0.9404(4) 0.0215(9) Uani d . 1 . .
H H5 0.6992 0.8678 0.9629 0.026 Uiso calc R 1 . .
N N6 0.5448(6) 0.6896(4) 0.8362(3) 0.0207(8) Uani d D 1 . .
H H6 0.477(7) 0.718(5) 0.778(4) 0.025 Uiso d D 1 . .
C C7 0.5351(7) 0.5514(4) 0.8204(4) 0.0178(8) Uani d . 1 . .
C C8 0.4115(7) 0.4415(5) 0.7204(4) 0.0233(9) Uani d . 1 . .
H H8 0.3166 0.4541 0.6517 0.028 Uiso calc R 1 . .
C C9 0.4313(8) 0.3142(5) 0.7244(4) 0.0276(10) Uani d . 1 . .
H H9 0.3487 0.2370 0.6571 0.033 Uiso calc R 1 . .
C C10 0.5711(8) 0.2954(5) 0.8257(5) 0.0276(10) Uani d . 1 . .
H H10 0.5811 0.2056 0.8254 0.033 Uiso calc R 1 . .
C C11 0.6940(7) 0.4035(5) 0.9253(4) 0.0231(9) Uani d . 1 . .
H H11 0.7888 0.3903 0.9936 0.028 Uiso calc R 1 . .
C C12 0.6738(6) 0.5330(4) 0.9220(4) 0.0182(8) Uani d . 1 . .
S S13 0.80728(17) 0.68998(12) 1.03100(10) 0.0219(2) Uani d . 1 . .
O O14 0.3180(5) 0.7755(3) 0.6536(3) 0.0219(7) Uani d . 1 . .
C C15 0.3808(7) 0.9178(5) 0.6497(4) 0.0227(9) Uani d . 1 . .
H H15B 0.5216 0.9468 0.6520 0.027 Uiso calc R 1 . .
H H15A 0.3715 0.9791 0.7195 0.027 Uiso calc R 1 . .
C C16 0.2358(8) 0.9226(5) 0.5300(5) 0.0286(10) Uani d . 1 . .
H H16B 0.2955 1.0014 0.5009 0.034 Uiso calc R 1 . .
H H16A 0.1068 0.9286 0.5372 0.034 Uiso calc R 1 . .
C C17 0.2060(9) 0.7850(5) 0.4458(5) 0.0335(12) Uani d . 1 . .
H H17A 0.0746 0.7534 0.3772 0.040 Uiso calc R 1 . .
H H17B 0.3159 0.7918 0.4127 0.040 Uiso calc R 1 . .
C C18 0.2116(7) 0.6889(5) 0.5298(4) 0.0241(9) Uani d . 1 . .
H H18B 0.0726 0.6352 0.5198 0.029 Uiso calc R 1 . .
H H18A 0.2830 0.6236 0.5108 0.029 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl4 Au1 Cl1 . . 90.14(4) ?
Cl4 Au1 Cl2 . . 179.27(4) ?
Cl1 Au1 Cl2 . . 89.16(4) ?
Cl4 Au1 Cl3 . . 89.45(4) ?
Cl1 Au1 Cl3 . . 179.07(4) ?
Cl2 Au1 Cl3 . . 91.25(4) ?
N6 C5 S13 . . 114.0(3) ?
N6 C5 H5 . . 123.0 ?
S13 C5 H5 . . 123.0 ?
C5 N6 C7 . . 114.4(4) ?
C5 N6 H6 . . 124(4) ?
C7 N6 H6 . . 121(4) ?
C8 C7 N6 . . 127.8(4) ?
C8 C7 C12 . . 121.4(4) ?
N6 C7 C12 . . 110.8(4) ?
C9 C8 C7 . . 117.5(4) ?
C9 C8 H8 . . 121.3 ?
C7 C8 H8 . . 121.3 ?
C8 C9 C10 . . 121.4(5) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
C11 C10 C9 . . 121.7(4) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C10 C11 C12 . . 117.2(4) ?
C10 C11 H11 . . 121.4 ?
C12 C11 H11 . . 121.4 ?
C11 C12 C7 . . 120.9(4) ?
C11 C12 S13 . . 128.7(3) ?
C7 C12 S13 . . 110.4(3) ?
C5 S13 C12 . . 90.5(2) ?
C15 O14 C18 . . 109.0(3) ?
O14 C15 C16 . . 104.8(4) ?
O14 C15 H15B . . 110.8 ?
C16 C15 H15B . . 110.8 ?
O14 C15 H15A . . 110.8 ?
C16 C15 H15A . . 110.8 ?
H15B C15 H15A . . 108.9 ?
C15 C16 C17 . . 101.8(4) ?
C15 C16 H16B . . 111.4 ?
C17 C16 H16B . . 111.4 ?
C15 C16 H16A . . 111.4 ?
C17 C16 H16A . . 111.4 ?
H16B C16 H16A . . 109.3 ?
C18 C17 C16 . . 102.9(4) ?
C18 C17 H17A . . 111.2 ?
C16 C17 H17A . . 111.2 ?
C18 C17 H17B . . 111.2 ?
C16 C17 H17B . . 111.2 ?
H17A C17 H17B . . 109.1 ?
O14 C18 C17 . . 106.7(4) ?
O14 C18 H18B . . 110.4 ?
C17 C18 H18B . . 110.4 ?
O14 C18 H18A . . 110.4 ?
C17 C18 H18A . . 110.4 ?
H18B C18 H18A . . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Cl4 . 2.2733(11) ?
Au1 Cl1 . 2.2835(12) ?
Au1 Cl2 . 2.2850(11) ?
Au1 Cl3 . 2.2864(11) ?
C5 N6 . 1.310(6) ?
C5 S13 . 1.686(4) ?
C5 H5 . 0.9500 ?
N6 C7 . 1.392(6) ?
N6 H6 . 0.86(5) ?
C7 C8 . 1.387(6) ?
C7 C12 . 1.398(6) ?
C8 C9 . 1.368(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.402(7) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.373(7) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.390(6) ?
C11 H11 . 0.9500 ?
C12 S13 . 1.741(4) ?
O14 C15 . 1.443(5) ?
O14 C18 . 1.450(5) ?
C15 C16 . 1.513(6) ?
C15 H15B . 0.9900 ?
C15 H15A . 0.9900 ?
C16 C17 . 1.525(7) ?
C16 H16B . 0.9900 ?
C16 H16A . 0.9900 ?
C17 C18 . 1.518(7) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18B . 0.9900 ?
C18 H18A . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N6 H6 O14 1_555 0.86(5) 1.87(5) 2.728(5) 177(6)
C5 H5 Cl2 1_666 0.95 2.65 3.588(5) 170
C8 H8 Cl4 1_555 0.95 2.93 3.447(5) 116
C9 H9 Cl4 1_555 0.95 3.00 3.498(5) 114
C10 H10 Cl2 1_656 0.95 2.96 3.541(6) 121
C11 H11 Cl2 1_656 0.95 2.90 3.498(5) 122
C11 H11 Cl3 1_656 0.95 2.77 3.639(5) 154
C15 H15B Cl1 2_666 0.99 3.02 3.922(6) 153
C18 H18A Cl4 2_666 0.99 2.91 3.547(6) 123
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S13 C5 N6 C7 . . . . 0.3(5) ?
C5 N6 C7 C8 . . . . -179.6(5) ?
C5 N6 C7 C12 . . . . -0.3(5) ?
N6 C7 C8 C9 . . . . 178.7(5) ?
C12 C7 C8 C9 . . . . -0.5(7) ?
C7 C8 C9 C10 . . . . 0.0(8) ?
C8 C9 C10 C11 . . . . 0.1(9) ?
C9 C10 C11 C12 . . . . 0.2(8) ?
C10 C11 C12 C7 . . . . -0.6(7) ?
C10 C11 C12 S13 . . . . -179.0(4) ?
C8 C7 C12 C11 . . . . 0.8(7) ?
N6 C7 C12 C11 . . . . -178.5(4) ?
C8 C7 C12 S13 . . . . 179.4(4) ?
N6 C7 C12 S13 . . . . 0.1(5) ?
N6 C5 S13 C12 . . . . -0.2(4) ?
C11 C12 S13 C5 . . . . 178.6(4) ?
C7 C12 S13 C5 . . . . 0.0(4) ?
C18 O14 C15 C16 . . . . 24.2(5) ?
O14 C15 C16 C17 . . . . -37.1(5) ?
C15 C16 C17 C18 . . . . 35.6(5) ?
C15 O14 C18 C17 . . . . -1.1(5) ?
C16 C17 C18 O14 . . . . -22.0(5) ?
