#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002062.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_7002062
loop_
_publ_author_name
'Han, Xiaoyan'
'Koh, Lip Lin'
'Weng, Zhiqiang'
'Hor, T. S. Andy'
_publ_section_title
;
 One-step formation of cyclometallated Au(III) N,S-heterocyclic
 carbene: crystallographic analysis
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7248
_journal_paper_doi               10.1039/b909661b
_journal_year                    2009
_chemical_formula_moiety         C10H9NSAuBr3,CH2Cl2
_chemical_formula_sum            'C11 H11 Au Br3 Cl2 N S'
_chemical_formula_weight         696.86
_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                64.654(2)
_cell_angle_beta                 78.777(3)
_cell_angle_gamma                87.187(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8579(11)
_cell_length_b                   10.8044(15)
_cell_length_c                   11.3771(15)
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.20
_cell_volume                     855.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5904
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    16.022
_exptl_absorpt_correction_T_max  0.5666
_exptl_absorpt_correction_T_min  0.0603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Shedlrick) 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.358
_refine_diff_density_min         -3.762
_refine_diff_density_rms         0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0674
_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)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                3235
_reflns_number_total             3901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909661b.txt
_cod_data_source_block           9140
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               7002062
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 0.71746(5) 0.08193(5) -0.04815(4) 0.03679(19) Uani 1 1 d . . .
Br2 Br 0.65704(18) 0.20911(15) -0.27381(12) 0.0510(3) Uani 1 1 d . . .
Br1 Br 0.79212(16) -0.13606(13) -0.07824(11) 0.0415(3) Uani 1 1 d . . .
Br3 Br 0.7734(2) 0.52729(15) -0.06280(16) 0.0624(4) Uani 1 1 d . . .
S1 S 0.8488(4) -0.1533(3) 0.2194(3) 0.0436(7) Uani 1 1 d . . .
N1 N 0.7203(12) 0.0665(11) 0.2074(9) 0.038(2) Uani 1 1 d . . .
C1 C 0.7615(13) -0.0037(12) 0.1341(11) 0.033(2) Uani 1 1 d . . .
C2 C 0.7532(14) 0.0056(13) 0.3333(11) 0.037(2) Uani 1 1 d . . .
C3 C 0.7203(16) 0.0539(15) 0.4312(12) 0.046(3) Uani 1 1 d . . .
H3 H 0.6697 0.1378 0.4157 0.055 Uiso 1 1 calc R . .
C4 C 0.7662(17) -0.0282(17) 0.5529(13) 0.054(3) Uani 1 1 d . . .
H4 H 0.7488 0.0022 0.6193 0.065 Uiso 1 1 calc R . .
C5 C 0.8366(19) -0.1530(17) 0.5756(13) 0.057(4) Uani 1 1 d . . .
H5 H 0.8614 -0.2069 0.6590 0.069 Uiso 1 1 calc R . .
C6 C 0.8724(18) -0.2023(15) 0.4799(13) 0.052(3) Uani 1 1 d . . .
H6 H 0.9244 -0.2858 0.4962 0.062 Uiso 1 1 calc R . .
C7 C 0.8267(16) -0.1201(15) 0.3564(12) 0.044(3) Uani 1 1 d . . .
C8 C 0.642(2) 0.2025(14) 0.1479(12) 0.051(3) Uani 1 1 d . . .
H8A H 0.6952 0.2680 0.1684 0.061 Uiso 1 1 calc R . .
H8B H 0.5184 0.1947 0.1848 0.061 Uiso 1 1 calc R . .
C9 C 0.6694(17) 0.2529(13) -0.0040(12) 0.044(3) Uani 1 1 d . . .
H9 H 0.5648 0.2969 -0.0354 0.053 Uiso 1 1 calc R . .
C10 C 0.8228(18) 0.3491(15) -0.0778(16) 0.056(3) Uani 1 1 d . . .
H10A H 0.8454 0.3654 -0.1703 0.067 Uiso 1 1 calc R . .
H10B H 0.9246 0.3097 -0.0410 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.4902(7) 0.4018(6) 0.3564(8) 0.109(2) Uani 1 1 d D . .
C1S C 0.675(4) 0.514(4) 0.284(3) 0.072(10) Uani 0.52(4) 1 d PDU A 1
H1S1 H 0.6361 0.6070 0.2572 0.087 Uiso 0.52(4) 1 calc PR A 1
H1S2 H 0.7315 0.5050 0.2047 0.087 Uiso 0.52(4) 1 calc PR A 1
Cl2 Cl 0.8331(17) 0.491(2) 0.3840(19) 0.090(6) Uani 0.52(4) 1 d PD A 1
C1SA C 0.636(3) 0.528(4) 0.336(8) 0.13(2) Uani 0.48(4) 1 d PDU A 2
H1S3 H 0.6126 0.5507 0.4112 0.156 Uiso 0.48(4) 1 calc PR A 2
H1S4 H 0.6301 0.6105 0.2560 0.156 Uiso 0.48(4) 1 calc PR A 2
Cl2A Cl 0.8389(14) 0.4545(17) 0.324(3) 0.091(8) Uani 0.48(4) 1 d PD A 2
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'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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
C1 Au1 C9 82.1(5) . . ?
C1 Au1 Br2 174.7(3) . . ?
C9 Au1 Br2 92.6(4) . . ?
C1 Au1 Br1 91.5(3) . . ?
C9 Au1 Br1 173.4(4) . . ?
Br2 Au1 Br1 93.79(4) . . ?
C1 S1 C7 91.7(6) . . ?
C1 N1 C2 116.4(10) . . ?
C1 N1 C8 118.5(9) . . ?
C2 N1 C8 125.1(9) . . ?
N1 C1 S1 110.8(8) . . ?
N1 C1 Au1 117.4(9) . . ?
S1 C1 Au1 131.8(7) . . ?
N1 C2 C7 110.1(10) . . ?
N1 C2 C3 128.5(12) . . ?
C7 C2 C3 121.4(12) . . ?
C4 C3 C2 117.5(13) . . ?
C5 C4 C3 120.7(13) . . ?
C4 C5 C6 122.8(13) . . ?
C5 C6 C7 117.0(14) . . ?
C2 C7 C6 120.5(12) . . ?
C2 C7 S1 111.0(9) . . ?
C6 C7 S1 128.5(12) . . ?
N1 C8 C9 109.5(9) . . ?
C10 C9 C8 113.5(12) . . ?
C10 C9 Au1 106.1(8) . . ?
C8 C9 Au1 108.5(8) . . ?
C9 C10 Br3 108.9(9) . . ?
C1SA Cl1 C1S 22(2) . . ?
Cl1 C1S Cl2 117.1(14) . . ?
Cl1 C1SA Cl2A 104.0(14) . . ?
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 C1 1.970(11) . ?
Au1 C9 2.111(12) . ?
Au1 Br2 2.4688(13) . ?
Au1 Br1 2.5466(13) . ?
Br3 C10 2.017(13) . ?
S1 C1 1.683(12) . ?
S1 C7 1.719(12) . ?
N1 C1 1.337(15) . ?
N1 C2 1.368(14) . ?
N1 C8 1.490(16) . ?
C2 C7 1.387(18) . ?
C2 C3 1.398(17) . ?
C3 C4 1.395(19) . ?
C4 C5 1.37(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.410(17) . ?
C8 C9 1.545(17) . ?
C9 C10 1.49(2) . ?
Cl1 C1SA 1.732(19) . ?
Cl1 C1S 1.762(17) . ?
C1S Cl2 1.780(18) . ?
C1SA Cl2A 1.755(19) . ?
