#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307424.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_4307424
loop_
_publ_author_name
'Lingyun Cao'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
Amine-Amide Equilibrium in Gold(III) Complexes and a Gold(III)-Gold(I)
Aurophilic Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1361
_journal_page_last               1368
_journal_paper_doi               10.1021/ic061911y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C12 H12 Au B Cl F4 N3'
_chemical_formula_weight         517.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.434(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3491(8)
_cell_length_b                   7.6628(3)
_cell_length_c                   14.2562(8)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     1448.90(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (sheldrick 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13873
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.379
_exptl_absorpt_correction_T_max  0.6249
_exptl_absorpt_correction_T_min  0.0835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.649
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1859
_reflns_number_total             2557
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic061911ysi20061006_041022_4.cif
_cod_data_source_block           complex_5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
Au Au -0.25127(2) -2.26651(4) 0.50486(2) 0.02154(16) Uani 1 1 d . . .
Cl Cl -0.30611(17) -2.1736(3) 0.63171(16) 0.0358(6) Uani 1 1 d . . .
N1 N -0.1779(5) -2.0456(7) 0.4984(5) 0.0251(16) Uani 1 1 d . . .
C2 C -0.1536(6) -1.9147(9) 0.5664(6) 0.031(2) Uani 1 1 d . . .
H2A H -0.1724 -1.9217 0.6234 0.038 Uiso 1 1 calc R . .
C3 C -0.1021(7) -1.7715(10) 0.5545(8) 0.039(2) Uani 1 1 d . . .
H3A H -0.0842 -1.6799 0.6031 0.047 Uiso 1 1 calc R . .
C4 C -0.0769(7) -1.7633(9) 0.4699(8) 0.036(2) Uani 1 1 d . . .
H4A H -0.0436 -1.6626 0.4592 0.044 Uiso 1 1 calc R . .
C5 C -0.0991(6) -1.8982(9) 0.4012(6) 0.031(2) Uani 1 1 d . . .
H5A H -0.0797 -1.8942 0.3446 0.037 Uiso 1 1 calc R . .
C6 C -0.1514(6) -2.0419(9) 0.4177(6) 0.0246(18) Uani 1 1 d . . .
C7 C -0.1838(6) -2.1937(9) 0.3483(6) 0.0249(18) Uani 1 1 d . . .
H7A H -0.2482 -2.1662 0.2916 0.030 Uiso 1 1 calc R . .
H7B H -0.1326 -2.2184 0.3193 0.030 Uiso 1 1 calc R . .
N8 N -0.1970(5) -2.3473(7) 0.4027(5) 0.0236(15) Uani 1 1 d . . .
C9 C -0.2671(6) -2.4769(9) 0.3363(6) 0.029(2) Uani 1 1 d . . .
H9A H -0.2296 -2.5572 0.3088 0.035 Uiso 1 1 calc R . .
H9B H -0.3190 -2.4166 0.2784 0.035 Uiso 1 1 calc R . .
C10 C -0.3176(6) -2.5803(9) 0.3936(6) 0.026(2) Uani 1 1 d . . .
C11 C -0.3629(6) -2.7413(8) 0.3641(7) 0.032(2) Uani 1 1 d . . .
H11A H -0.3609 -2.7973 0.3055 0.038 Uiso 1 1 calc R . .
C12 C -0.4112(7) -2.8203(11) 0.4202(7) 0.036(2) Uani 1 1 d . . .
H12A H -0.4427 -2.9307 0.4004 0.043 Uiso 1 1 calc R . .
C13 C -0.4130(7) -2.7351(9) 0.5068(8) 0.034(2) Uani 1 1 d . . .
H13A H -0.4458 -2.7877 0.5463 0.040 Uiso 1 1 calc R . .
C14 C -0.3674(6) -2.5767(9) 0.5340(6) 0.027(2) Uani 1 1 d . . .
H14A H -0.3682 -2.5191 0.5927 0.033 Uiso 1 1 calc R . .
N15 N -0.3211(5) -2.5012(7) 0.4777(5) 0.0277(17) Uani 1 1 d . . .
B20 B -0.5000 -2.2254(17) 0.2500 0.031(4) Uani 1 2 d S . .
F21 F -0.4942(5) -2.3275(9) 0.3283(5) 0.087(2) Uani 1 1 d . . .
F22 F -0.4155(4) -2.1236(6) 0.2747(5) 0.077(2) Uani 1 1 d . . .
B30 B 0.0000 -1.5984(12) 0.2500 0.033(4) Uani 1 2 d SD . .
F31 F 0.0889(7) -1.4993(11) 0.2623(8) 0.043(3) Uiso 0.50 1 d PD A 1
F32 F -0.0470(8) -1.6327(14) 0.1491(7) 0.063(3) Uiso 0.50 1 d PD A 1
F33 F 0.0507(7) -1.5115(11) 0.2019(8) 0.039(2) Uiso 0.50 1 d PD A 2
F34 F -0.0422(9) -1.7560(10) 0.2012(9) 0.052(3) Uiso 0.50 1 d PD . 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N8 Au N1 82.6(2) . . ?
N8 Au N15 83.5(2) . . ?
N1 Au N15 165.4(2) . . ?
N8 Au Cl 176.85(19) . . ?
N1 Au Cl 96.65(16) . . ?
N15 Au Cl 97.47(17) . . ?
C6 N1 C2 121.4(6) . . ?
C6 N1 Au 112.4(5) . . ?
C2 N1 Au 126.2(5) . . ?
N1 C2 C3 120.8(7) . . ?
N1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 117.8(7) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
N1 C6 C5 120.3(7) . . ?
N1 C6 C7 115.8(6) . . ?
C5 C6 C7 123.8(7) . . ?
N8 C7 C6 110.4(6) . . ?
N8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 N8 C9 113.4(6) . . ?
C7 N8 Au 107.7(4) . . ?
C9 N8 Au 108.6(4) . . ?
N8 C9 C10 110.9(6) . . ?
N8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
N15 C10 C11 119.6(6) . . ?
N15 C10 C9 115.5(6) . . ?
C11 C10 C9 124.9(7) . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 119.1(8) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 119.7(7) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
N15 C14 C13 120.2(7) . . ?
N15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 N15 C10 121.6(6) . . ?
C14 N15 Au 125.9(5) . . ?
C10 N15 Au 112.5(5) . . ?
F21 B20 F21 108.5(11) . 2_455 ?
F21 B20 F22 110.6(4) . . ?
F21 B20 F22 108.3(3) 2_455 . ?
F21 B20 F22 108.3(3) . 2_455 ?
F21 B20 F22 110.6(4) 2_455 2_455 ?
F22 B20 F22 110.6(10) . 2_455 ?
F33 B30 F33 121.0(10) 2 . ?
F33 B30 F32 119.1(7) 2 . ?
F33 B30 F32 72.8(6) . . ?
F33 B30 F32 72.8(6) 2 2 ?
F33 B30 F32 119.1(7) . 2 ?
F32 B30 F32 157.7(12) . 2 ?
F33 B30 F34 117.4(6) 2 . ?
F33 B30 F34 112.6(7) . . ?
F32 B30 F34 50.7(6) . . ?
F32 B30 F34 107.6(9) 2 . ?
F33 B30 F34 112.6(7) 2 2 ?
F33 B30 F34 117.4(6) . 2 ?
F32 B30 F34 107.6(9) . 2 ?
F32 B30 F34 50.7(6) 2 2 ?
F34 B30 F34 62.1(10) . 2 ?
F33 B30 F31 107.6(7) 2 . ?
F33 B30 F31 34.5(5) . . ?
F32 B30 F31 106.9(6) . . ?
F32 B30 F31 85.1(6) 2 . ?
F34 B30 F31 135.0(7) . . ?
F34 B30 F31 101.5(6) 2 . ?
F33 B30 F31 34.5(5) 2 2 ?
F33 B30 F31 107.6(7) . 2 ?
F32 B30 F31 85.1(6) . 2 ?
F32 B30 F31 106.9(6) 2 2 ?
F34 B30 F31 101.5(6) . 2 ?
F34 B30 F31 135.0(7) 2 2 ?
F31 B30 F31 116.2(10) . 2 ?
B30 F34 F34 58.9(5) . 2 ?
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
Au N8 1.994(5) . ?
Au N1 2.014(6) . ?
Au N15 2.023(6) . ?
Au Cl 2.3412(18) . ?
N1 C6 1.343(8) . ?
N1 C2 1.346(9) . ?
C2 C3 1.369(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.482(10) . ?
C7 N8 1.462(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C9 1.472(9) . ?
C9 C10 1.508(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N15 1.362(8) . ?
C10 C11 1.383(10) . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.406(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.363(9) . ?
C13 H13A 0.9500 . ?
C14 N15 1.352(8) . ?
C14 H14A 0.9500 . ?
B20 F21 1.339(9) . ?
B20 F21 1.339(9) 2_455 ?
B20 F22 1.370(8) . ?
B20 F22 1.370(8) 2_455 ?
B30 F33 1.351(7) 2 ?
B30 F33 1.351(7) . ?
B30 F32 1.361(9) . ?
B30 F32 1.361(9) 2 ?
B30 F34 1.410(8) . ?
B30 F34 1.410(8) 2 ?
B30 F31 1.436(8) . ?
B30 F31 1.436(8) 2 ?
F34 F34 1.46(2) 2 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Au N1 C6 14.6(5) . . . . ?
N15 Au N1 C6 -2.9(13) . . . . ?
Cl Au N1 C6 -168.5(5) . . . . ?
N8 Au N1 C2 -163.6(7) . . . . ?
N15 Au N1 C2 178.8(8) . . . . ?
Cl Au N1 C2 13.3(7) . . . . ?
C6 N1 C2 C3 1.0(13) . . . . ?
Au N1 C2 C3 179.1(6) . . . . ?
N1 C2 C3 C4 0.9(13) . . . . ?
C2 C3 C4 C5 -2.5(14) . . . . ?
C3 C4 C5 C6 2.2(13) . . . . ?
C2 N1 C6 C5 -1.3(12) . . . . ?
Au N1 C6 C5 -179.7(6) . . . . ?
C2 N1 C6 C7 -179.4(7) . . . . ?
Au N1 C6 C7 2.3(8) . . . . ?
C4 C5 C6 N1 -0.3(12) . . . . ?
C4 C5 C6 C7 177.6(8) . . . . ?
N1 C6 C7 N8 -25.6(9) . . . . ?
C5 C6 C7 N8 156.4(7) . . . . ?
C6 C7 N8 C9 155.7(6) . . . . ?
C6 C7 N8 Au 35.6(7) . . . . ?
N1 Au N8 C7 -27.5(5) . . . . ?
N15 Au N8 C7 148.1(5) . . . . ?
Cl Au N8 C7 -103(3) . . . . ?
N1 Au N8 C9 -150.6(5) . . . . ?
N15 Au N8 C9 25.0(5) . . . . ?
Cl Au N8 C9 133(3) . . . . ?
C7 N8 C9 C10 -151.9(6) . . . . ?
Au N8 C9 C10 -32.2(7) . . . . ?
N8 C9 C10 N15 23.2(9) . . . . ?
N8 C9 C10 C11 -159.9(7) . . . . ?
N15 C10 C11 C12 -0.1(12) . . . . ?
C9 C10 C11 C12 -176.9(8) . . . . ?
C10 C11 C12 C13 -0.2(13) . . . . ?
C11 C12 C13 C14 0.1(14) . . . . ?
C12 C13 C14 N15 0.3(13) . . . . ?
C13 C14 N15 C10 -0.6(12) . . . . ?
C13 C14 N15 Au 179.2(6) . . . . ?
C11 C10 N15 C14 0.5(12) . . . . ?
C9 C10 N15 C14 177.6(7) . . . . ?
C11 C10 N15 Au -179.3(6) . . . . ?
C9 C10 N15 Au -2.3(8) . . . . ?
N8 Au N15 C14 167.1(7) . . . . ?
N1 Au N15 C14 -175.4(8) . . . . ?
Cl Au N15 C14 -9.9(7) . . . . ?
N8 Au N15 C10 -13.1(5) . . . . ?
N1 Au N15 C10 4.5(13) . . . . ?
Cl Au N15 C10 169.9(5) . . . . ?
F33 B30 F34 F34 -102.4(10) 2 . . 2 ?
F33 B30 F34 F34 110.1(9) . . . 2 ?
F32 B30 F34 F34 151.1(13) . . . 2 ?
F32 B30 F34 F34 -23.1(11) 2 . . 2 ?
F31 B30 F34 F34 77.9(13) . . . 2 ?
F31 B30 F34 F34 -135.1(8) 2 . . 2 ?
