#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:47 +0100 (vie 25 de mar de 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004181
loop_
_publ_author_name
'Kilpin, Kelly J.'
'Henderson, William'
'Nicholson, Brian K.'
_publ_section_title
;
 Cycloauration of pyridyl sulfonamides
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              3899
_journal_page_last               3906
_journal_paper_doi               10.1039/b803835j
_journal_year                    2008
_chemical_formula_moiety         'C7 H9 Au Cl2 N2 O2 S'
_chemical_formula_sum            'C7 H9 Au Cl2 N2 O2 S'
_chemical_formula_weight         453.09
_chemical_name_systematic
;
?
;
_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                99.383(1)
_cell_angle_beta                 95.785(1)
_cell_angle_gamma                102.127(1)
_cell_formula_units_Z            4
_cell_length_a                   7.3424(1)
_cell_length_b                   9.2813(1)
_cell_length_c                   17.2700(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    87
_cell_measurement_theta_max      34
_cell_measurement_theta_min      2
_cell_volume                     1124.06(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      87
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10969
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    13.728
_exptl_absorpt_correction_T_max  0.1699
_exptl_absorpt_correction_T_min  0.1138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0203
_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/[σ²(Fo²)+(0.0201P)²+3.0458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                4360
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803835j.txt
_cod_data_source_block           kk28
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.746621(19) 0.058658(15) 0.473083(8) 0.01147(5) Uani 1 1 d . . .
Cl11 Cl 0.82444(14) -0.03252(11) 0.58412(6) 0.0173(2) Uani 1 1 d . . .
Cl12 Cl 0.63604(14) -0.18110(11) 0.40607(6) 0.01758(19) Uani 1 1 d . . .
S1 S 0.68758(14) 0.10293(11) 0.28925(6) 0.01433(19) Uani 1 1 d . . .
O11 O 0.7119(4) 0.2333(3) 0.25180(17) 0.0170(6) Uani 1 1 d . . .
O12 O 0.8179(4) 0.0089(3) 0.27911(18) 0.0202(6) Uani 1 1 d . . .
N11 N 0.8174(5) 0.2778(4) 0.53046(19) 0.0125(6) Uani 1 1 d . . .
N12 N 0.6980(5) 0.1640(4) 0.3832(2) 0.0163(7) Uani 1 1 d . . .
C11 C 0.9272(5) 0.3314(4) 0.6010(2) 0.0144(8) Uani 1 1 d . . .
H11 H 0.9817 0.2669 0.6265 0.017 Uiso 1 1 calc R . .
C12 C 0.9594(6) 0.4808(5) 0.6357(2) 0.0172(8) Uani 1 1 d . . .
H12 H 1.0348 0.5169 0.6845 0.021 Uiso 1 1 calc R . .
C13 C 0.8784(6) 0.5769(5) 0.5972(2) 0.0168(8) Uani 1 1 d . . .
H13 H 0.8976 0.6777 0.6204 0.020 Uiso 1 1 calc R . .
C14 C 0.7684(6) 0.5214(5) 0.5239(2) 0.0155(8) Uani 1 1 d . . .
H14 H 0.7145 0.5849 0.4973 0.019 Uiso 1 1 calc R . .
C15 C 0.7396(5) 0.3709(4) 0.4908(2) 0.0131(8) Uani 1 1 d . . .
C16 C 0.6251(6) 0.2968(4) 0.4115(2) 0.0156(8) Uani 1 1 d . . .
H16A H 0.4930 0.2669 0.4169 0.019 Uiso 1 1 calc R . .
H16B H 0.6388 0.3652 0.3745 0.019 Uiso 1 1 calc R . .
C17 C 0.4600(6) -0.0076(5) 0.2532(3) 0.0219(9) Uani 1 1 d . . .
H17A H 0.4510 -0.0441 0.1973 0.033 Uiso 1 1 calc R . .
H17B H 0.3694 0.0519 0.2626 0.033 Uiso 1 1 calc R . .
H17C H 0.4355 -0.0911 0.2800 0.033 Uiso 1 1 calc R . .
Au2 Au 0.472287(19) 0.378740(16) 0.160574(9) 0.01306(5) Uani 1 1 d . . .
Cl22 Cl 0.19360(14) 0.20964(12) 0.15311(7) 0.0223(2) Uani 1 1 d . . .
Cl21 Cl 0.41266(15) 0.51478(13) 0.27367(6) 0.0220(2) Uani 1 1 d . . .
S2 S 0.42235(14) 0.26262(11) -0.02119(6) 0.01433(19) Uani 1 1 d . . .
O21 O 0.5453(4) 0.2823(4) -0.08061(17) 0.0211(6) Uani 1 1 d . . .
O22 O 0.2954(4) 0.3601(3) -0.00925(17) 0.0173(6) Uani 1 1 d . . .
N21 N 0.7287(4) 0.5166(4) 0.16229(19) 0.0127(7) Uani 1 1 d . . .
N22 N 0.5464(5) 0.2649(4) 0.0633(2) 0.0150(7) Uani 1 1 d . . .
C21 C 0.7890(6) 0.6577(5) 0.2046(2) 0.0153(8) Uani 1 1 d . . .
H21 H 0.7096 0.6997 0.2354 0.018 Uiso 1 1 calc R . .
C22 C 0.9675(6) 0.7400(5) 0.2024(2) 0.0169(8) Uani 1 1 d . . .
H22 H 1.0082 0.8376 0.2310 0.020 Uiso 1 1 calc R . .
C23 C 1.0858(6) 0.6757(5) 0.1571(3) 0.0183(8) Uani 1 1 d . . .
H23 H 1.2079 0.7292 0.1566 0.022 Uiso 1 1 calc R . .
C24 C 1.0230(5) 0.5330(5) 0.1127(2) 0.0152(8) Uani 1 1 d . . .
H24 H 1.1010 0.4897 0.0817 0.018 Uiso 1 1 calc R . .
C25 C 0.8396(5) 0.4543(4) 0.1152(2) 0.0122(7) Uani 1 1 d . . .
C26 C 0.7552(5) 0.2989(4) 0.0700(3) 0.0159(8) Uani 1 1 d . . .
H26A H 0.7924 0.2890 0.0174 0.019 Uiso 1 1 calc R . .
H26B H 0.8025 0.2273 0.0968 0.019 Uiso 1 1 calc R . .
C27 C 0.2857(6) 0.0770(5) -0.0473(3) 0.0238(10) Uani 1 1 d . . .
H27A H 0.2051 0.0656 -0.0964 0.036 Uiso 1 1 calc R . .
H27B H 0.2104 0.0557 -0.0064 0.036 Uiso 1 1 calc R . .
H27C H 0.3671 0.0086 -0.0534 0.036 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Au1 N11 78.98(13) . . ?
N12 Au1 Cl12 98.02(10) . . ?
N11 Au1 Cl12 173.78(10) . . ?
N12 Au1 Cl11 172.72(10) . . ?
N11 Au1 Cl11 94.08(10) . . ?
Cl12 Au1 Cl11 89.09(4) . . ?
O12 S1 O11 118.02(18) . . ?
O12 S1 N12 107.98(18) . . ?
O11 S1 N12 106.73(17) . . ?
O12 S1 C17 108.1(2) . . ?
O11 S1 C17 107.3(2) . . ?
N12 S1 C17 108.4(2) . . ?
C11 N11 C15 120.8(3) . . ?
C11 N11 Au1 125.7(3) . . ?
C15 N11 Au1 113.4(3) . . ?
C16 N12 S1 120.4(3) . . ?
C16 N12 Au1 109.9(3) . . ?
S1 N12 Au1 128.3(2) . . ?
N11 C11 C12 120.7(4) . . ?
C11 C12 C13 119.5(4) . . ?
C14 C13 C12 119.4(4) . . ?
C15 C14 C13 119.5(4) . . ?
N11 C15 C14 120.0(4) . . ?
N11 C15 C16 115.1(3) . . ?
C14 C15 C16 124.8(4) . . ?
N12 C16 C15 106.4(3) . . ?
N22 Au2 N21 82.09(13) . . ?
N22 Au2 Cl22 93.79(10) . . ?
N21 Au2 Cl22 175.49(10) . . ?
N22 Au2 Cl21 175.60(10) . . ?
N21 Au2 Cl21 93.89(10) . . ?
Cl22 Au2 Cl21 90.17(4) . . ?
O22 S2 O21 118.68(19) . . ?
O22 S2 N22 109.82(18) . . ?
O21 S2 N22 109.54(18) . . ?
O22 S2 C27 107.5(2) . . ?
O21 S2 C27 106.7(2) . . ?
N22 S2 C27 103.5(2) . . ?
C21 N21 C25 121.0(3) . . ?
C21 N21 Au2 125.4(3) . . ?
C25 N21 Au2 113.6(3) . . ?
C26 N22 S2 119.4(3) . . ?
C26 N22 Au2 108.8(2) . . ?
S2 N22 Au2 115.97(19) . . ?
N21 C21 C22 120.4(4) . . ?
C21 C22 C23 119.4(4) . . ?
C24 C23 C22 120.2(4) . . ?
C23 C24 C25 118.8(4) . . ?
N21 C25 C24 120.2(4) . . ?
N21 C25 C26 115.9(3) . . ?
C24 C25 C26 123.9(4) . . ?
N22 C26 C25 111.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N12 2.006(3) . ?
Au1 N11 2.046(3) . ?
Au1 Cl12 2.2720(10) . ?
Au1 Cl11 2.2872(10) . ?
S1 O12 1.429(3) . ?
S1 O11 1.450(3) . ?
S1 N12 1.617(4) . ?
S1 C17 1.759(4) . ?
N11 C11 1.348(5) . ?
N11 C15 1.365(5) . ?
N12 C16 1.476(5) . ?
C11 C12 1.379(6) . ?
C12 C13 1.388(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.508(6) . ?
Au2 N22 2.021(3) . ?
Au2 N21 2.037(3) . ?
Au2 Cl22 2.2800(10) . ?
Au2 Cl21 2.2807(10) . ?
S2 O22 1.436(3) . ?
S2 O21 1.442(3) . ?
S2 N22 1.635(3) . ?
S2 C27 1.763(4) . ?
N21 C21 1.351(5) . ?
N21 C25 1.355(5) . ?
N22 C26 1.488(5) . ?
C21 C22 1.379(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.376(6) . ?
C24 C25 1.399(5) . ?
C25 C26 1.494(5) . ?
