#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079851.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_4079851
loop_
_publ_author_name
'Xu, Xiangya'
'Kim, Seung Hyo'
'Zhang, Xi'
'Das, Atanu Kumar'
'Hirao, Hajime'
'Hong, Soon Hyeok'
_publ_section_title
;
 Abnormal N-Heterocyclic Carbene Gold(I) Complexes: Synthesis, Structure,
 and Catalysis in Hydration of Alkynes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              164
_journal_paper_doi               10.1021/om3009603
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C12 H14 Au Cl N2, C H2 Cl2'
_chemical_formula_sum            'C13 H16 Au Cl3 N2'
_chemical_formula_weight         503.59
_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                105.110(3)
_cell_angle_beta                 100.168(4)
_cell_angle_gamma                92.556(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0203(4)
_cell_length_b                   9.4539(5)
_cell_length_c                   10.6332(7)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.96
_cell_volume                     762.65(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17617
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    10.157
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.4299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.621
_refine_diff_density_min         -3.042
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0450
_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)+(0.0591P)²+8.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                3447
_reflns_number_total             3974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3009603_si_002.cif
_cod_data_source_block           Complex-7
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        762.65(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079851
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
Au1 Au 0.15252(4) 0.58014(3) 0.64282(3) 0.01862(11) Uani 1 1 d .
C1 C 0.0872(10) 0.3929(8) 0.6819(8) 0.0168(14) Uani 1 1 d .
C2 C -0.0358(10) 0.2170(9) 0.7525(8) 0.0205(16) Uani 1 1 d .
H2 H -0.1096 0.1691 0.7926 0.025 Uiso 1 1 calc R
C3 C 0.0919(10) 0.1579(9) 0.6928(9) 0.0210(16) Uani 1 1 d .
H3 H 0.1232 0.0603 0.6813 0.025 Uiso 1 1 calc R
C4 C 0.3113(10) 0.2486(9) 0.5818(9) 0.0224(16) Uani 1 1 d .
H4 H 0.3467 0.3452 0.5679 0.027 Uiso 1 1 calc R
C5 C 0.4623(11) 0.2031(10) 0.6673(10) 0.0272(18) Uani 1 1 d .
H5A H 0.4934 0.2773 0.7533 0.041 Uiso 1 1 calc R
H5B H 0.5593 0.1952 0.6221 0.041 Uiso 1 1 calc R
H5C H 0.4309 0.1077 0.6811 0.041 Uiso 1 1 calc R
C6 C 0.2567(11) 0.1381(10) 0.4464(9) 0.0258(17) Uani 1 1 d .
H6A H 0.2146 0.0440 0.4574 0.039 Uiso 1 1 calc R
H6B H 0.3542 0.1238 0.4019 0.039 Uiso 1 1 calc R
H6C H 0.1661 0.1753 0.3925 0.039 Uiso 1 1 calc R
C7 C -0.1593(9) 0.4575(9) 0.7924(9) 0.0207(16) Uani 1 1 d .
C8 C -0.1930(10) 0.4654(10) 0.9159(9) 0.0230(16) Uani 1 1 d .
H8 H -0.1344 0.4091 0.9686 0.028 Uiso 1 1 calc R
C9 C -0.3118(11) 0.5551(10) 0.9640(10) 0.0279(18) Uani 1 1 d .
H9 H -0.3359 0.5601 1.0493 0.033 Uiso 1 1 calc R
C10 C -0.3959(11) 0.6381(10) 0.8868(10) 0.030(2) Uani 1 1 d .
H10 H -0.4746 0.7028 0.9208 0.037 Uiso 1 1 calc R
C11 C -0.3655(11) 0.6267(9) 0.7609(10) 0.0280(19) Uani 1 1 d .
H11 H -0.4266 0.6808 0.7073 0.034 Uiso 1 1 calc R
C12 C -0.2449(10) 0.5358(9) 0.7118(9) 0.0235(17) Uani 1 1 d .
H12 H -0.2224 0.5280 0.6256 0.028 Uiso 1 1 calc R
C13 C 0.2266(14) 0.9530(15) 0.9354(12) 0.047(3) Uani 1 1 d .
H13A H 0.2010 1.0560 0.9425 0.057 Uiso 1 1 calc R
H13B H 0.2925 0.9231 0.8639 0.057 Uiso 1 1 calc R
Cl1 Cl 0.2466(3) 0.7930(2) 0.5997(2) 0.0246(4) Uani 1 1 d .
Cl2 Cl 0.0349(4) 0.8384(4) 0.8941(3) 0.0551(8) Uani 1 1 d .
Cl3 Cl 0.3507(3) 0.9430(3) 1.0881(3) 0.0423(6) Uani 1 1 d .
N1 N -0.0369(8) 0.3609(7) 0.7432(7) 0.0189(13) Uani 1 1 d .
N2 N 0.1668(8) 0.2689(7) 0.6522(7) 0.0185(13) Uani 1 1 d .
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'
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
C1 Au1 Cl1 176.2(2)
N1 C1 N2 105.5(7)
N1 C1 Au1 129.6(6)
N2 C1 Au1 124.9(6)
C3 C2 N1 106.6(7)
C3 C2 H2 126.7
N1 C2 H2 126.7
C2 C3 N2 106.2(7)
C2 C3 H3 126.9
N2 C3 H3 126.9
N2 C4 C6 110.4(7)
N2 C4 C5 110.0(7)
C6 C4 C5 112.2(7)
N2 C4 H4 108.1
C6 C4 H4 108.1
C5 C4 H4 108.1
C4 C5 H5A 109.5
C4 C5 H5B 109.5
H5A C5 H5B 109.5
C4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
C4 C6 H6A 109.5
C4 C6 H6B 109.5
H6A C6 H6B 109.5
C4 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
C8 C7 C12 121.5(7)
C8 C7 N1 119.2(7)
C12 C7 N1 119.3(8)
C7 C8 C9 120.1(8)
C7 C8 H8 119.9
C9 C8 H8 119.9
C8 C9 C10 119.6(9)
C8 C9 H9 120.2
C10 C9 H9 120.2
C11 C10 C9 120.2(8)
C11 C10 H10 119.9
C9 C10 H10 119.9
C10 C11 C12 120.3(8)
C10 C11 H11 119.8
C12 C11 H11 119.8
C7 C12 C11 118.2(8)
C7 C12 H12 120.9
C11 C12 H12 120.9
Cl2 C13 Cl3 111.3(7)
Cl2 C13 H13A 109.4
Cl3 C13 H13A 109.4
Cl2 C13 H13B 109.4
Cl3 C13 H13B 109.4
H13A C13 H13B 108.0
C1 N1 C2 110.7(6)
C1 N1 C7 126.7(7)
C2 N1 C7 122.6(7)
C1 N2 C3 111.0(7)
C1 N2 C4 125.9(6)
C3 N2 C4 123.1(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 1.989(8)
Au1 Cl1 2.3017(19)
C1 N1 1.346(10)
C1 N2 1.352(10)
C2 C3 1.364(11)
C2 N1 1.391(10)
C2 H2 0.9500
C3 N2 1.386(10)
C3 H3 0.9500
C4 N2 1.480(10)
C4 C6 1.519(13)
C4 C5 1.529(12)
C4 H4 1.0000
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
C6 H6A 0.9800
C6 H6B 0.9800
C6 H6C 0.9800
C7 C8 1.371(12)
C7 C12 1.387(11)
C7 N1 1.443(10)
C8 C9 1.381(12)
C8 H8 0.9500
C9 C10 1.390(14)
C9 H9 0.9500
C10 C11 1.381(14)
C10 H10 0.9500
C11 C12 1.403(12)
C11 H11 0.9500
C12 H12 0.9500
C13 Cl2 1.760(12)
C13 Cl3 1.775(12)
C13 H13A 0.9900
C13 H13B 0.9900
