#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:23:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059389.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_7059389
loop_
_publ_author_name
'Baron, Marco'
'Dall’Anese, Anna'
'Miolato, Alessandro'
'Cairoli, Maddalena L. C.'
'Di Marco, Valerio'
'Graiff, Claudia'
'Pöthig, Alexander'
'Tubaro, Cristina'
_publ_section_title
;
 New homoleptic gold carbene complexes via Ag--Au transmetalation:
 synthesis and application of [Au(diNHC)2]3+ cations as 1H-NMR and UV-vis
 halide sensors
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5343
_journal_page_last               5353
_journal_paper_doi               10.1039/C9NJ05809E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C22 H31 Au F18 N9 O2 P3'
_chemical_formula_weight         1085.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.972(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.016(3)
_cell_length_b                   17.330(3)
_cell_length_c                   10.6014(17)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3604.9(10)
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_collection       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_min         1.568
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+9.2622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3262
_reflns_number_total             3968
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05809e2.cif
_cod_data_source_block           '[AuL42](PF6)3'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059387--7059393.cif.

 Adding full bibliography for 7059387--7059393.cif.
;
_cod_original_cell_volume        3604.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059389
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6800(2) 0.1912(3) 0.8325(5) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.6903(3) 0.0568(3) 0.9267(5) 0.0413(12) Uani 1 1 d . . . . .
H2A H 0.6691 0.0081 0.8890 0.062 Uiso 1 1 calc R U . . .
H2B H 0.7385 0.0528 0.9582 0.062 Uiso 1 1 calc R U . . .
H2C H 0.6819 0.0708 1.0050 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6140(3) 0.1029(3) 0.6804(5) 0.0428(12) Uani 1 1 d . . . . .
H3 H 0.5930 0.0559 0.6438 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6022(3) 0.1707(3) 0.6070(5) 0.0417(12) Uani 1 1 d . . . . .
H4 H 0.5728 0.1791 0.5119 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6541(3) 0.3070(3) 0.6800(5) 0.0399(12) Uani 1 1 d . . . . .
H5 H 0.6435 0.3386 0.7441 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7583(3) 0.3410(3) 0.6417(5) 0.0428(13) Uani 1 1 d . . . . .
H6 H 0.7364 0.3575 0.5481 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8256(3) 0.3370(3) 0.7251(6) 0.0460(13) Uani 1 1 d . . . . .
H7 H 0.8594 0.3503 0.6994 0.055 Uiso 1 1 calc R U . . .
C8 C 0.9034(3) 0.2959(3) 0.9746(6) 0.0462(13) Uani 1 1 d . . . . .
H8A H 0.8994 0.2604 1.0399 0.069 Uiso 1 1 calc R U . . .
H8B H 0.9220 0.3438 1.0219 0.069 Uiso 1 1 calc R U . . .
H8C H 0.9331 0.2745 0.9396 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7758(2) 0.2962(2) 0.8535(5) 0.0314(10) Uani 1 1 d . . . . .
C10 C 0.6081(3) 0.3331(3) 0.5306(6) 0.0549(16) Uani 1 1 d . . . . .
H10A H 0.5608 0.3284 0.5117 0.066 Uiso 1 1 calc R U . . .
H10B H 0.6170 0.3868 0.5193 0.066 Uiso 1 1 calc R U . . .
C100 C 0.5000 0.5346(9) 0.2500 0.104(4) Uani 1 2 d S T P . .
H10C H 0.5052 0.5161 0.3397 0.155 Uiso 0.5 1 calc R U P A -1
H10D H 0.5371 0.5161 0.2342 0.155 Uiso 0.5 1 calc R U P A -1
H10E H 0.4577 0.5161 0.1761 0.155 Uiso 0.5 1 calc R U P A -1
C101 C 0.5000 0.6166(8) 0.2500 0.090(4) Uani 1 2 d S T P . .
N1 N 0.6619(2) 0.1160(2) 0.8166(4) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.6441(2) 0.2244(3) 0.7062(4) 0.0353(9) Uani 1 1 d . . . . .
N3 N 0.7280(2) 0.3156(2) 0.7232(4) 0.0333(9) Uani 1 1 d . . . . .
N4 N 0.83620(19) 0.3096(2) 0.8564(4) 0.0346(9) Uani 1 1 d . . . . .
N101 N 0.5000 0.6798(7) 0.2500 0.179(8) Uani 1 2 d S T P . .
O O 0.6202(3) 0.2868(3) 0.4339(5) 0.0761(14) Uani 1 1 d . . . . .
H H 0.6061 0.3092 0.3577 0.114 Uiso 1 1 calc R U . . .
F1 F 0.7182(2) 0.3644(3) 0.2931(5) 0.0890(14) Uani 1 1 d . . . . .
F2 F 0.6608(2) 0.4547(2) 0.3466(4) 0.0782(11) Uani 1 1 d . . . . .
F3 F 0.7174(3) 0.4879(3) 0.2222(5) 0.1015(15) Uani 1 1 d . . . . .
F4 F 0.6038(3) 0.4843(3) 0.1124(5) 0.1107(17) Uani 1 1 d . . . . .
F5 F 0.6631(2) 0.3928(2) 0.0656(4) 0.0784(11) Uani 1 1 d . . . . .
F6 F 0.6036(2) 0.3649(3) 0.1852(4) 0.0904(14) Uani 1 1 d . . . . .
F7 F 0.52594(15) 0.05947(17) 0.1316(3) 0.0462(7) Uani 1 1 d . . . . .
F8 F 0.5000 0.1512(2) 0.2500 0.0460(10) Uani 1 2 d S T P . .
F9 F 0.57680(15) 0.05935(19) 0.3702(3) 0.0550(8) Uani 1 1 d . . . . .
F10 F 0.5000 -0.0334(3) 0.2500 0.0607(14) Uani 1 2 d S T P . .
P1 P 0.66173(9) 0.42574(9) 0.20508(16) 0.0531(4) Uani 1 1 d . . . . .
P2 P 0.5000 0.05841(9) 0.2500 0.0297(3) Uani 1 2 d S T P . .
Au Au 0.7500 0.2500 1.0000 0.02737(10) Uani 1 2 d S . P . .
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'
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'
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
N2 C1 N1 106.5(4) . . ?
N2 C1 Au 122.1(3) . . ?
N1 C1 Au 131.3(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 108.3(4) . . ?
C4 C3 H3 125.8 . . ?
N1 C3 H3 125.8 . . ?
C3 C4 N2 104.8(4) . . ?
C3 C4 H4 127.6 . . ?
N2 C4 H4 127.6 . . ?
N3 C5 N2 105.8(4) . . ?
N3 C5 C10 114.5(4) . . ?
N2 C5 C10 113.3(4) . . ?
N3 C5 H5 107.6 . . ?
N2 C5 H5 107.6 . . ?
C10 C5 H5 107.6 . . ?
C7 C6 N3 105.9(4) . . ?
C7 C6 H6 127.0 . . ?
N3 C6 H6 127.0 . . ?
C6 C7 N4 108.2(5) . . ?
C6 C7 H7 125.9 . . ?
N4 C7 H7 125.9 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N3 106.7(4) . . ?
N4 C9 Au 131.8(3) . . ?
N3 C9 Au 121.3(3) . . ?
O C10 C5 109.4(5) . . ?
O C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
O C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C101 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
H10C C100 H10D 109.4 . . ?
C101 C100 H10E 109.5 . . ?
H10C C100 H10E 109.4 . . ?
H10D C100 H10E 109.4 . . ?
N101 C101 C100 180.0 . . ?
C1 N1 C3 109.6(4) . . ?
C1 N1 C2 125.6(4) . . ?
C3 N1 C2 124.9(4) . . ?
C1 N2 C4 110.8(4) . . ?
C1 N2 C5 121.9(4) . . ?
C4 N2 C5 127.1(4) . . ?
C9 N3 C6 110.3(4) . . ?
C9 N3 C5 122.0(4) . . ?
C6 N3 C5 127.7(4) . . ?
C9 N4 C7 108.9(4) . . ?
C9 N4 C8 127.0(4) . . ?
C7 N4 C8 124.1(4) . . ?
C10 O H 109.5 . . ?
F4 P1 F1 177.6(3) . . ?
F4 P1 F3 89.9(3) . . ?
F1 P1 F3 91.7(3) . . ?
F4 P1 F2 91.8(3) . . ?
F1 P1 F2 89.9(2) . . ?
F3 P1 F2 91.0(2) . . ?
F4 P1 F6 88.2(3) . . ?
F1 P1 F6 90.2(3) . . ?
F3 P1 F6 178.1(3) . . ?
F2 P1 F6 88.9(2) . . ?
F4 P1 F5 90.2(3) . . ?
F1 P1 F5 88.0(2) . . ?
F3 P1 F5 90.6(2) . . ?
F2 P1 F5 177.4(2) . . ?
F6 P1 F5 89.6(2) . . ?
F9 P2 F9 178.8(3) 2_655 . ?
F9 P2 F10 90.59(13) 2_655 . ?
F9 P2 F10 90.59(13) . . ?
F9 P2 F7 89.97(16) 2_655 . ?
F9 P2 F7 90.02(16) . . ?
F10 P2 F7 90.66(12) . . ?
F9 P2 F7 90.02(16) 2_655 2_655 ?
F9 P2 F7 89.97(16) . 2_655 ?
F10 P2 F7 90.66(12) . 2_655 ?
F7 P2 F7 178.7(2) . 2_655 ?
F9 P2 F8 89.41(13) 2_655 . ?
F9 P2 F8 89.41(13) . . ?
F10 P2 F8 180.0 . . ?
F7 P2 F8 89.34(12) . . ?
F7 P2 F8 89.34(12) 2_655 . ?
C1 Au C1 180.0 7_657 . ?
C1 Au C9 96.10(17) 7_657 . ?
C1 Au C9 83.90(17) . . ?
C1 Au C9 83.90(17) 7_657 7_657 ?
C1 Au C9 96.10(17) . 7_657 ?
C9 Au C9 180.0 . 7_657 ?
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
C1 N2 1.338(6) . ?
C1 N1 1.350(5) . ?
C1 Au 2.021(4) . ?
C2 N1 1.464(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.367(7) . ?
C3 N1 1.367(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.394(6) . ?
C4 H4 0.9300 . ?
C5 N3 1.483(6) . ?
C5 N2 1.493(6) . ?
C5 C10 1.511(7) . ?
C5 H5 0.9800 . ?
C6 C7 1.341(8) . ?
C6 N3 1.381(6) . ?
C6 H6 0.9300 . ?
C7 N4 1.386(6) . ?
C7 H7 0.9300 . ?
C8 N4 1.461(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.337(6) . ?
C9 N3 1.345(6) . ?
C9 Au 2.044(4) . ?
C10 O 1.419(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C100 C101 1.422(19) . ?
C100 H10C 0.9602 . ?
C100 H10D 0.9602 . ?
C100 H10E 0.9602 . ?
C101 N101 1.094(15) . ?
O H 0.8200 . ?
F1 P1 1.579(4) . ?
F2 P1 1.591(4) . ?
F3 P1 1.579(5) . ?
F4 P1 1.576(5) . ?
F5 P1 1.598(4) . ?
F6 P1 1.597(4) . ?
F7 P2 1.598(3) . ?
F8 P2 1.607(4) . ?
F9 P2 1.590(3) . ?
F10 P2 1.590(5) . ?
P2 F9 1.590(3) 2_655 ?
P2 F7 1.598(3) 2_655 ?
Au C1 2.021(4) 7_657 ?
Au C9 2.044(5) 7_657 ?
