#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307425.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_4307425
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 Cl F6 N3 P'
_chemical_formula_weight         575.63
_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                108.123(5)
_cell_angle_beta                 97.509(7)
_cell_angle_gamma                102.762(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1133(8)
_cell_length_b                   9.2737(13)
_cell_length_c                   13.218(2)
_cell_measurement_temperature    150(2)
_cell_volume                     789.30(19)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.078
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7749
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    9.655
_exptl_absorpt_correction_T_max  0.6439
_exptl_absorpt_correction_T_min  0.0914
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.488
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0515
_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)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2133
_reflns_number_total             2780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061911ysi20061006_041022_5.cif
_cod_data_source_block           complex_5b
_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_database_code               4307425
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
Au Au 0.74227(7) 0.97335(6) 0.97057(4) 0.02371(19) Uani 1 1 d . . .
Cl Cl 0.9124(4) 1.2277(4) 0.9857(3) 0.0300(8) Uani 1 1 d . . .
N1 N 0.7331(13) 0.8672(12) 0.8095(9) 0.026(3) Uani 1 1 d . . .
C2 C 0.7921(16) 0.9397(15) 0.7419(11) 0.027(3) Uani 1 1 d . . .
H2A H 0.8437 1.0514 0.7675 0.032 Uiso 1 1 calc R . .
C3 C 0.7774(18) 0.8507(17) 0.6335(11) 0.034(3) Uani 1 1 d . . .
H3A H 0.8169 0.9017 0.5844 0.040 Uiso 1 1 calc R . .
C4 C 0.7074(17) 0.6923(15) 0.5979(11) 0.032(3) Uani 1 1 d . . .
H4A H 0.7044 0.6313 0.5248 0.039 Uiso 1 1 calc R . .
C5 C 0.6392(16) 0.6177(15) 0.6682(10) 0.027(3) Uani 1 1 d . . .
H5A H 0.5814 0.5067 0.6423 0.032 Uiso 1 1 calc R . .
C6 C 0.6572(16) 0.7087(15) 0.7772(11) 0.026(3) Uani 1 1 d . . .
C7 C 0.6015(18) 0.6426(14) 0.8609(10) 0.027(3) Uani 1 1 d . . .
H7A H 0.7079 0.6014 0.8871 0.033 Uiso 1 1 calc R . .
H7B H 0.4796 0.5540 0.8288 0.033 Uiso 1 1 calc R . .
N8 N 0.5686(13) 0.7666(12) 0.9534(8) 0.027(2) Uani 1 1 d . . .
C9 C 0.5921(17) 0.7354(14) 1.0555(10) 0.025(3) Uani 1 1 d . . .
H9A H 0.7000 0.6849 1.0610 0.030 Uiso 1 1 calc R . .
H9B H 0.4688 0.6631 1.0578 0.030 Uiso 1 1 calc R . .
C10 C 0.6400(16) 0.8912(15) 1.1491(11) 0.027(3) Uani 1 1 d . . .
C11 C 0.6122(17) 0.9062(16) 1.2543(10) 0.029(3) Uani 1 1 d . . .
H11A H 0.5528 0.8162 1.2707 0.034 Uiso 1 1 calc R . .
C12 C 0.6720(17) 1.0532(16) 1.3330(11) 0.033(3) Uani 1 1 d . . .
H12A H 0.6544 1.0640 1.4047 0.039 Uiso 1 1 calc R . .
C13 C 0.7581(16) 1.1875(16) 1.3114(11) 0.029(3) Uani 1 1 d . . .
H13A H 0.8000 1.2892 1.3667 0.035 Uiso 1 1 calc R . .
C14 C 0.7798(17) 1.1659(16) 1.2054(11) 0.029(3) Uani 1 1 d . . .
H14A H 0.8352 1.2551 1.1872 0.035 Uiso 1 1 calc R . .
N15 N 0.7230(13) 1.0187(12) 1.1263(9) 0.030(3) Uani 1 1 d . . .
P20 P 0.9844(5) 1.3319(4) 0.6597(3) 0.0288(8) Uani 1 1 d . . .
F21 F 1.2004(12) 1.4288(12) 0.6644(8) 0.070(3) Uani 1 1 d . . .
F22 F 1.0130(12) 1.1828(9) 0.5698(7) 0.057(2) Uani 1 1 d . . .
F23 F 0.7675(11) 1.2347(11) 0.6545(8) 0.061(3) Uani 1 1 d . . .
F24 F 0.9543(13) 1.4815(9) 0.7491(6) 0.054(2) Uani 1 1 d . . .
F25 F 0.9029(13) 1.3903(10) 0.5663(7) 0.055(2) Uani 1 1 d . . .
F26 F 1.0675(11) 1.2757(9) 0.7543(7) 0.047(2) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 N15 82.1(4) . . ?
N8 Au N1 83.2(4) . . ?
N15 Au N1 164.8(4) . . ?
N8 Au Cl 172.8(3) . . ?
N15 Au Cl 98.2(3) . . ?
N1 Au Cl 96.9(3) . . ?
C2 N1 C6 122.8(12) . . ?
C2 N1 Au 126.1(9) . . ?
C6 N1 Au 111.2(8) . . ?
N1 C2 C3 119.4(12) . . ?
C4 C3 C2 120.1(12) . . ?
C3 C4 C5 120.0(13) . . ?
C4 C5 C6 119.0(12) . . ?
N1 C6 C5 118.5(11) . . ?
N1 C6 C7 117.4(11) . . ?
C5 C6 C7 124.1(11) . . ?
C6 C7 N8 109.9(10) . . ?
C9 N8 C7 113.5(10) . . ?
C9 N8 Au 111.2(8) . . ?
C7 N8 Au 109.6(7) . . ?
N8 C9 C10 108.3(10) . . ?
N15 C10 C11 120.5(13) . . ?
N15 C10 C9 114.9(11) . . ?
C11 C10 C9 124.5(12) . . ?
C12 C11 C10 118.6(13) . . ?
C11 C12 C13 122.1(13) . . ?
C14 C13 C12 116.9(13) . . ?
N15 C14 C13 121.5(14) . . ?
C10 N15 C14 120.5(12) . . ?
C10 N15 Au 114.4(9) . . ?
C14 N15 Au 125.1(10) . . ?
F21 P20 F23 179.8(6) . . ?
F21 P20 F25 89.1(5) . . ?
F23 P20 F25 90.7(5) . . ?
F21 P20 F22 89.5(5) . . ?
F23 P20 F22 90.4(5) . . ?
F25 P20 F22 89.7(5) . . ?
F21 P20 F26 90.4(5) . . ?
F23 P20 F26 89.8(5) . . ?
F25 P20 F26 179.3(5) . . ?
F22 P20 F26 90.8(5) . . ?
F21 P20 F24 90.7(5) . . ?
F23 P20 F24 89.4(5) . . ?
F25 P20 F24 89.8(4) . . ?
F22 P20 F24 179.5(5) . . ?
F26 P20 F24 89.6(4) . . ?
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 1.965(10) . ?
Au N15 1.999(11) . ?
Au N1 2.034(11) . ?
Au Cl 2.335(3) . ?
N1 C2 1.332(15) . ?
N1 C6 1.354(15) . ?
C2 C3 1.390(17) . ?
C3 C4 1.346(18) . ?
C4 C5 1.395(17) . ?
C5 C6 1.398(16) . ?
C6 C7 1.478(17) . ?
C7 N8 1.480(14) . ?
N8 C9 1.462(15) . ?
C9 C10 1.515(17) . ?
C10 N15 1.341(16) . ?
C10 C11 1.397(17) . ?
C11 C12 1.366(17) . ?
C12 C13 1.392(19) . ?
C13 C14 1.387(17) . ?
C14 N15 1.370(16) . ?
P20 F21 1.582(8) . ?
P20 F23 1.587(8) . ?
P20 F25 1.588(8) . ?
P20 F22 1.591(8) . ?
P20 F26 1.591(8) . ?
P20 F24 1.595(8) . ?
