#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034757.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_7034757
loop_
_publ_author_name
'Montanel-Pérez, Sara'
'Herrera, Raquel P.'
'Laguna, Antonio'
'Villacampa, M. Dolores'
'Gimeno, M Concepción'
_publ_section_title
;
 The fluxional amine gold(iii) complex as an excellent catalyst and
 precursor of biologically active acyclic carbenes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9052
_journal_page_last               9062
_journal_paper_doi               10.1039/c5dt00703h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C38 H26 Au Cl F10 N4 O5'
_chemical_formula_weight         1041.04
_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
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.15(3)
_cell_angle_beta                 101.31(3)
_cell_angle_gamma                101.21(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1961(16)
_cell_length_b                   11.368(2)
_cell_length_c                   20.475(4)
_cell_measurement_reflns_used    5894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1808.6(7)
_computing_cell_refinement       'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    4.245
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_correction_T_min  0.4290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Area-Detector Absorption Correction. Bruker-AXS
within SAINT+ package, v. 6.02 (1999).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.419
_refine_diff_density_min         -3.532
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0615
_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)+(0.0499P)²+9.2985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                6087
_reflns_number_total             6962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00703h1.cif
_cod_data_source_block           lola43as
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034756--7034759.cif.
;
_cod_original_cell_volume        1808.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034757
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 0.79218(4) 0.45488(3) 0.244139(14) 0.01695(10) Uani 1 1 d .
C1 C 0.9127(9) 0.5665(6) 0.3328(4) 0.0184(14) Uani 1 1 d U
C2 C 0.8754(10) 0.5516(7) 0.3948(4) 0.0251(16) Uani 1 1 d U
C3 C 0.9509(11) 0.6369(8) 0.4521(4) 0.0285(17) Uani 1 1 d U
C4 C 1.0652(11) 0.7390(7) 0.4487(4) 0.0277(17) Uani 1 1 d U
C5 C 1.1114(11) 0.7552(8) 0.3883(4) 0.0308(18) Uani 1 1 d U
C6 C 1.0322(10) 0.6680(7) 0.3319(4) 0.0241(16) Uani 1 1 d U
F1 F 0.7609(6) 0.4553(4) 0.4015(2) 0.0282(10) Uani 1 1 d .
F2 F 0.9119(7) 0.6201(5) 0.5117(2) 0.0382(12) Uani 1 1 d .
F3 F 1.1393(7) 0.8234(5) 0.5044(3) 0.0412(13) Uani 1 1 d .
F4 F 1.2240(6) 0.8540(4) 0.3847(3) 0.0364(12) Uani 1 1 d .
F5 F 1.0774(6) 0.6887(4) 0.2735(2) 0.0274(10) Uani 1 1 d .
C11 C 0.8549(9) 0.3103(7) 0.2868(4) 0.0201(15) Uani 1 1 d U
C12 C 1.0139(10) 0.2864(7) 0.2953(4) 0.0212(15) Uani 1 1 d U
C13 C 1.0606(10) 0.1949(7) 0.3277(4) 0.0247(16) Uani 1 1 d U
C14 C 0.9402(10) 0.1235(7) 0.3544(4) 0.0231(16) Uani 1 1 d U
C15 C 0.7795(10) 0.1434(7) 0.3451(4) 0.0241(16) Uani 1 1 d U
C16 C 0.7367(10) 0.2341(7) 0.3128(4) 0.0211(15) Uani 1 1 d U
F6 F 1.1320(6) 0.3538(4) 0.2696(2) 0.0279(10) Uani 1 1 d .
F7 F 1.2162(6) 0.1752(5) 0.3342(3) 0.0359(12) Uani 1 1 d .
F8 F 0.9827(7) 0.0335(4) 0.3852(3) 0.0364(12) Uani 1 1 d .
F9 F 0.6599(6) 0.0719(4) 0.3689(2) 0.0294(11) Uani 1 1 d .
F10 F 0.5770(5) 0.2514(4) 0.3056(2) 0.0248(10) Uani 1 1 d .
N1 N 0.6969(8) 0.3480(5) 0.1481(3) 0.0170(12) Uani 1 1 d U
C21 C 0.5940(9) 0.2361(6) 0.1354(4) 0.0199(15) Uani 1 1 d U
H21 H 0.5521 0.2047 0.1713 0.024 Uiso 1 1 calc R
C22 C 0.5475(10) 0.1660(7) 0.0725(4) 0.0235(16) Uani 1 1 d U
H22 H 0.4758 0.0869 0.0649 0.028 Uiso 1 1 calc R
C23 C 0.6069(10) 0.2126(7) 0.0207(4) 0.0219(15) Uani 1 1 d U
H23 H 0.5778 0.1654 -0.0233 0.026 Uiso 1 1 calc R
C24 C 0.7091(10) 0.3284(7) 0.0328(4) 0.0217(15) Uani 1 1 d U
H24 H 0.7496 0.3619 -0.0028 0.026 Uiso 1 1 calc R
C25 C 0.7519(9) 0.3954(7) 0.0975(4) 0.0181(14) Uani 1 1 d U
C26 C 0.8575(9) 0.5234(6) 0.1141(4) 0.0176(14) Uani 1 1 d U
H26A H 0.9635 0.5271 0.1480 0.021 Uiso 1 1 calc R
H26B H 0.8901 0.5480 0.0729 0.021 Uiso 1 1 calc R
N2 N 0.7628(8) 0.6082(5) 0.1409(3) 0.0192(13) Uani 1 1 d U
C27 C 0.6844(9) 0.6815(6) 0.0949(4) 0.0190(15) Uani 1 1 d U
H27A H 0.5646 0.6760 0.0986 0.023 Uiso 1 1 calc R
H27B H 0.6826 0.6469 0.0479 0.023 Uiso 1 1 calc R
C31 C 0.7772(9) 0.8147(7) 0.1093(4) 0.0209(15) Uani 1 1 d U
N3 N 0.7455(9) 0.8816(6) 0.1630(3) 0.0231(14) Uani 1 1 d U
C33 C 0.8202(11) 0.9984(7) 0.1769(4) 0.0279(17) Uani 1 1 d U
H33 H 0.7971 1.0468 0.2139 0.034 Uiso 1 1 calc R
C34 C 0.9292(11) 1.0544(7) 0.1413(4) 0.0296(18) Uani 1 1 d U
H34 H 0.9797 1.1389 0.1534 0.036 Uiso 1 1 calc R
C35 C 0.9636(11) 0.9854(7) 0.0877(4) 0.0311(18) Uani 1 1 d U
H35 H 1.0397 1.0210 0.0623 0.037 Uiso 1 1 calc R
C36 C 0.8854(11) 0.8637(7) 0.0716(4) 0.0283(17) Uani 1 1 d U
H36 H 0.9062 0.8140 0.0346 0.034 Uiso 1 1 calc R
C37 C 0.7280(9) 0.5991(6) 0.2008(4) 0.0166(14) Uani 1 1 d U
N4 N 0.6556(8) 0.6809(5) 0.2293(3) 0.0178(12) Uani 1 1 d U
H4 H 0.6418 0.7433 0.2090 0.021 Uiso 1 1 calc R
C41 C 0.5985(9) 0.6739(6) 0.2908(3) 0.0160(14) Uani 1 1 d U
C42 C 0.4882(11) 0.5653(8) 0.2966(4) 0.0321(18) Uani 1 1 d U
H42 H 0.4474 0.5008 0.2591 0.038 Uiso 1 1 calc R
C43 C 0.4393(12) 0.5531(8) 0.3574(5) 0.037(2) Uani 1 1 d U
H43 H 0.3705 0.4787 0.3624 0.044 Uiso 1 1 calc R
C44 C 0.4916(11) 0.6493(8) 0.4096(5) 0.0316(17) Uani 1 1 d U
C45 C 0.4421(12) 0.6396(8) 0.4741(5) 0.038(2) Uani 1 1 d U
H45 H 0.3713 0.5668 0.4800 0.045 Uiso 1 1 calc R
C46 C 0.4975(13) 0.7342(9) 0.5241(5) 0.042(2) Uani 1 1 d U
H46 H 0.4664 0.7269 0.5660 0.051 Uiso 1 1 calc R
C47 C 0.6003(13) 0.8449(8) 0.5176(5) 0.038(2) Uani 1 1 d U
H47 H 0.6344 0.9113 0.5541 0.045 Uiso 1 1 calc R
C48 C 0.6502(12) 0.8560(8) 0.4589(5) 0.036(2) Uani 1 1 d U
H48 H 0.7225 0.9296 0.4548 0.043 Uiso 1 1 calc R
C49 C 0.5954(11) 0.7588(7) 0.4040(4) 0.0272(17) Uani 1 1 d U
C50 C 0.6502(12) 0.7708(8) 0.3415(4) 0.0322(18) Uani 1 1 d U
H50 H 0.7204 0.8445 0.3364 0.039 Uiso 1 1 calc R
Cl1 Cl 0.2345(2) 0.39735(16) 0.09230(9) 0.0213(4) Uani 1 1 d .
O1 O 0.2141(9) 0.2728(6) 0.0975(4) 0.0516(19) Uani 1 1 d .
O2 O 0.3962(7) 0.4388(6) 0.0761(4) 0.0451(18) Uani 1 1 d .
O3 O 0.1027(8) 0.4131(6) 0.0388(3) 0.0397(16) Uani 1 1 d .
O4 O 0.2283(10) 0.4674(7) 0.1534(3) 0.056(2) Uani 1 1 d .
C61 C 0.2451(13) 0.7642(8) 0.1547(5) 0.040(2) Uani 1 1 d U
H61A H 0.1234 0.7475 0.1550 0.060 Uiso 1 1 calc R
H61B H 0.3046 0.7220 0.1875 0.060 Uiso 1 1 calc R
H61C H 0.2592 0.7353 0.1095 0.060 Uiso 1 1 calc R
C62 C 0.3166(11) 0.8944(8) 0.1729(5) 0.034(2) Uani 1 1 d U
C63 C 0.3107(16) 0.9524(9) 0.2418(5) 0.055(3) Uani 1 1 d U
H63A H 0.3787 0.9175 0.2760 0.083 Uiso 1 1 calc R
H63B H 0.1921 0.9376 0.2466 0.083 Uiso 1 1 calc R
H63C H 0.3574 1.0403 0.2479 0.083 Uiso 1 1 calc R
O5 O 0.3788(9) 0.9527(6) 0.1355(4) 0.0505(18) 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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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_publ_flag
C1 Au1 C11 88.9(3) y
C1 Au1 C37 91.5(3) y
C11 Au1 C37 179.6(3) y
C1 Au1 N1 172.4(3) y
C11 Au1 N1 92.5(3) y
C37 Au1 N1 87.1(3) y
C6 C1 C2 116.6(7) ?
C6 C1 Au1 118.7(6) ?
C2 C1 Au1 124.6(6) ?
F1 C2 C3 116.8(7) ?
F1 C2 C1 121.5(7) ?
C3 C2 C1 121.7(8) ?
F2 C3 C4 119.6(7) ?
F2 C3 C2 120.4(8) ?
C4 C3 C2 120.0(8) ?
F3 C4 C3 120.5(8) ?
F3 C4 C5 119.2(8) ?
C3 C4 C5 120.2(7) ?
F4 C5 C6 121.4(8) ?
F4 C5 C4 120.5(7) ?
C6 C5 C4 118.0(8) ?
F5 C6 C1 120.3(7) ?
F5 C6 C5 116.2(7) ?
C1 C6 C5 123.4(8) ?
C12 C11 C16 115.8(7) ?
C12 C11 Au1 123.1(6) ?
C16 C11 Au1 121.0(5) ?
F6 C12 C11 118.9(7) ?
F6 C12 C13 117.5(7) ?
C11 C12 C13 123.7(7) ?
F7 C13 C12 121.3(7) ?
F7 C13 C14 120.2(7) ?
C12 C13 C14 118.5(7) ?
F8 C14 C15 121.7(7) ?
F8 C14 C13 119.3(7) ?
C15 C14 C13 119.0(7) ?
F9 C15 C16 119.3(7) ?
F9 C15 C14 119.4(7) ?
C16 C15 C14 121.3(7) ?
F10 C16 C15 119.2(7) ?
F10 C16 C11 119.1(6) ?
C15 C16 C11 121.7(7) ?
C25 N1 C21 119.6(6) ?
C25 N1 Au1 115.5(5) ?
C21 N1 Au1 124.8(5) ?
N1 C21 C22 122.3(7) ?
C21 C22 C23 118.5(7) ?
C22 C23 C24 119.7(7) ?
C23 C24 C25 119.4(7) ?
N1 C25 C24 120.6(7) ?
N1 C25 C26 117.0(6) ?
C24 C25 C26 122.5(7) ?
N2 C26 C25 111.1(6) ?
C37 N2 C26 117.8(6) ?
C37 N2 C27 123.1(6) ?
C26 N2 C27 118.0(6) ?
N2 C27 C31 113.3(6) ?
N3 C31 C36 122.3(7) ?
N3 C31 C27 114.7(7) ?
C36 C31 C27 123.0(7) ?
C33 N3 C31 117.2(7) ?
N3 C33 C34 123.9(8) ?
C33 C34 C35 118.6(7) ?
C36 C35 C34 118.5(8) ?
C31 C36 C35 119.4(8) ?
N2 C37 N4 119.5(7) y
N2 C37 Au1 116.3(5) y
N4 C37 Au1 124.1(5) y
C37 N4 C41 124.2(6) ?
C50 C41 C42 121.8(7) ?
C50 C41 N4 119.5(7) ?
C42 C41 N4 118.7(6) ?
C43 C42 C41 119.9(8) ?
C44 C43 C42 119.2(9) ?
C43 C44 C49 121.6(8) ?
C43 C44 C45 120.7(8) ?
C49 C44 C45 117.7(8) ?
C46 C45 C44 119.1(9) ?
C45 C46 C47 122.8(9) ?
C48 C47 C46 119.5(9) ?
C47 C48 C49 120.3(9) ?
C44 C49 C48 120.7(8) ?
C44 C49 C50 119.3(8) ?
C48 C49 C50 120.0(8) ?
C41 C50 C49 118.0(8) ?
O4 Cl1 O1 111.2(5) ?
O4 Cl1 O2 109.5(5) ?
O1 Cl1 O2 108.6(4) ?
O4 Cl1 O3 109.3(4) ?
O1 Cl1 O3 109.9(4) ?
O2 Cl1 O3 108.2(4) ?
O5 C62 C61 122.5(9) ?
O5 C62 C63 121.2(9) ?
C61 C62 C63 116.3(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 2.030(7) y
Au1 C11 2.059(8) y
Au1 C37 2.066(7) y
Au1 N1 2.094(6) y
C1 C6 1.366(11) ?
C1 C2 1.384(11) ?
C2 F1 1.337(9) ?
C2 C3 1.378(11) ?
C3 F2 1.347(10) ?
C3 C4 1.361(12) ?
C4 F3 1.349(8) ?
C4 C5 1.386(13) ?
C5 F4 1.327(10) ?
C5 C6 1.381(11) ?
C6 F5 1.353(9) ?
C11 C12 1.365(11) ?
C11 C16 1.401(10) ?
C12 F6 1.346(9) ?
C12 C13 1.377(11) ?
C13 F7 1.322(9) ?
C13 C14 1.393(11) ?
C14 F8 1.334(9) ?
C14 C15 1.361(11) ?
C15 F9 1.355(9) ?
C15 C16 1.357(11) ?
C16 F10 1.344(9) ?
N1 C25 1.341(9) ?
N1 C21 1.346(9) ?
C21 C22 1.368(10) ?
C22 C23 1.374(11) ?
C23 C24 1.380(11) ?
C24 C25 1.384(10) ?
C25 C26 1.501(10) ?
C26 N2 1.469(9) ?
N2 C37 1.324(9) y
N2 C27 1.469(9) y
C27 C31 1.520(10) ?
C31 N3 1.354(10) ?
C31 C36 1.371(11) ?
N3 C33 1.320(10) ?
C33 C34 1.373(12) ?
C34 C35 1.376(12) ?
C35 C36 1.375(11) ?
C37 N4 1.332(9) y
N4 C41 1.434(9) y
C41 C50 1.354(11) ?
C41 C42 1.413(11) ?
C42 C43 1.394(13) ?
C43 C44 1.368(13) ?
C44 C49 1.395(12) ?
C44 C45 1.466(13) ?
C45 C46 1.328(13) ?
C46 C47 1.408(13) ?
C47 C48 1.356(13) ?
C48 C49 1.409(11) ?
C49 C50 1.450(12) ?
Cl1 O4 1.412(7) ?
Cl1 O1 1.413(7) ?
Cl1 O2 1.435(6) ?
Cl1 O3 1.435(6) ?
C61 C62 1.453(13) ?
C62 O5 1.197(11) ?
C62 C63 1.495(14) ?
