#------------------------------------------------------------------------------
#$Date: 2019-10-29 04:51:13 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/14/7701447.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_7701447
loop_
_publ_author_name
'Bauer, Elisabeth B.'
'Bernd, Marco A.'
'Schütz, Max'
'Oberkofler, Jens'
'Pöthig, Alexander'
'Reich, Robert M.'
'Kühn, Fritz E'
_publ_section_title
;
 Synthesis, characterization, and biological studies of multidentate
 gold(i) and gold(iii) NHC complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c9dt03183a
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H16 Au N8, 2(F6 P), Cl'
_chemical_formula_sum            'C16 H16 Au Cl F12 N8 P2'
_chemical_formula_weight         842.73
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-07-31 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.066(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1411(12)
_cell_length_b                   12.4837(13)
_cell_length_c                   13.0934(14)
_cell_measurement_reflns_used    8945
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.7228
_cell_measurement_theta_min      2.5952
_cell_volume                     1649.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'HELIOS optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23690
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.724
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.194
_refine_diff_density_max         2.744
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0428P)²+8.9041P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2559
_reflns_number_total             3161
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c9dt03183a2.cif
_cod_data_source_block           zg_59_sq
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7701447
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au Uani 0.17433(4) 0.75000 0.50006(4) 1.000 0.0260(1) d STP
P1 P Uani -0.0364(3) 0.25000 0.0441(3) 1.000 0.0422(11) d STP
Cl1 Cl Uani 0.0955(3) 0.25000 0.4998(3) 1.000 0.0468(10) d STP
P2 P Uani 0.4193(3) 0.25000 -0.0442(3) 1.000 0.0419(11) d STP
N1 N Uani 0.2589(5) 0.6513(4) 0.7265(5) 1.000 0.0253(19) d .
F1 F Uani -0.1281(5) 0.3402(4) 0.0609(5) 1.000 0.059(2) d .
N2 N Uani 0.2479(6) 0.5335(5) 0.6027(5) 1.000 0.031(2) d .
F2 F Uani 0.0552(5) 0.1606(5) 0.0287(4) 1.000 0.067(2) d .
F3 F Uani 0.0532(7) 0.25000 0.1779(5) 1.000 0.053(3) d STP
N3 N Uani 0.1452(6) 0.5333(5) 0.3972(5) 1.000 0.034(2) d .
F4 F Uani -0.1271(7) 0.25000 -0.0897(6) 1.000 0.067(3) d STP
N4 N Uani 0.0320(6) 0.6512(5) 0.2727(5) 1.000 0.0278(19) d .
C1 C Uani 0.2288(11) 0.75000 0.7737(10) 1.000 0.032(4) d STP
C2 C Uani 0.2331(7) 0.6368(6) 0.6191(7) 1.000 0.031(3) d .
C3 C Uani 0.2894(7) 0.5542(6) 0.7820(7) 1.000 0.035(3) d .
C4 C Uani 0.2835(7) 0.4798(6) 0.7041(7) 1.000 0.038(3) d .
C5 C Uani 0.2493(8) 0.4859(5) 0.4999(6) 1.000 0.036(3) d .
C6 C Uani 0.1144(7) 0.6373(6) 0.3814(6) 1.000 0.029(3) d .
C7 C Uani 0.0797(8) 0.4802(6) 0.2945(7) 1.000 0.038(3) d .
C8 C Uani 0.0078(7) 0.5533(6) 0.2179(7) 1.000 0.033(2) d .
C9 C Uani -0.0438(9) 0.75000 0.2269(9) 1.000 0.027(3) d STP
F5 F Uani 0.5264(5) 0.3399(5) -0.0287(5) 1.000 0.068(2) d .
F6 F Uani 0.3107(5) 0.3407(4) -0.0612(4) 1.000 0.0564(19) d .
F7 F Uani 0.3759(7) 0.25000 -0.1780(6) 1.000 0.054(3) d STP
F8 F Uani 0.4621(7) 0.25000 0.0888(6) 1.000 0.067(3) d STP
H1AB H Uiso 0.28093 0.75000 0.85651 1.000 0.0390 c RUP
H1A H Uiso 0.13373 0.75000 0.75810 1.000 0.0390 c RUP
H5AB H Uiso 0.23506 0.40758 0.49997 1.000 0.0440 c RU
H3 H Uiso 0.31047 0.54177 0.85931 1.000 0.0430 c RU
H9AB H Uiso -0.07503 0.75000 0.14397 1.000 0.0320 c RUP
H4 H Uiso 0.30047 0.40524 0.71679 1.000 0.0450 c RU
H5A H Uiso 0.33702 0.49795 0.49970 1.000 0.0440 c RU
H7 H Uiso 0.08507 0.40597 0.28123 1.000 0.0460 c RU
H8 H Uiso -0.04891 0.54038 0.14088 1.000 0.0390 c RU
H9A H Uiso -0.12290 0.75000 0.24308 1.000 0.0320 c RUP
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'
Au Au -2.0133 8.8022 ' 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'
F F 0.0171 0.0103 ' 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'
P P 0.1023 0.0942 ' 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
C2 Au1 C6 90.0(3) . . yes
C2 Au1 C2 90.1(3) . 4_565 yes
C2 Au1 C6 179.6(3) . 4_565 yes
C2 Au1 C6 179.6(4) 4_565 . yes
C6 Au1 C6 90.0(3) . 4_565 yes
C2 Au1 C6 90.0(3) 4_565 4_565 yes
F1 P1 F2 179.5(4) 4_555 4_555 yes
F2 P1 F4 90.2(3) . . yes
F1 P1 F2 179.5(4) . . yes
F1 P1 F3 89.3(3) . . yes
F1 P1 F4 90.4(3) . . yes
F1 P1 F1 89.7(3) . 4_555 yes
F1 P1 F2 90.3(3) . 4_555 yes
F2 P1 F3 90.2(3) . . yes
F2 P1 F4 90.2(3) 4_555 . yes
F1 P1 F2 90.3(3) 4_555 . yes
F2 P1 F2 89.8(4) . 4_555 yes
F3 P1 F4 179.6(5) . . yes
F1 P1 F3 89.3(3) 4_555 . yes
F2 P1 F3 90.2(3) 4_555 . yes
F1 P1 F4 90.4(3) 4_555 . yes
F5 P2 F7 90.1(3) . . yes
F5 P2 F6 90.0(3) . . yes
F5 P2 F8 90.0(3) . . yes
F5 P2 F5 90.0(4) . 4_555 yes
F5 P2 F6 179.4(4) . 4_555 yes
F6 P2 F7 89.3(3) . . yes
F6 P2 F8 90.6(3) . . yes
F5 P2 F6 179.4(4) 4_555 . yes
F6 P2 F6 89.9(3) . 4_555 yes
F7 P2 F8 179.9(5) . . yes
F5 P2 F7 90.1(3) 4_555 . yes
F6 P2 F7 89.3(3) 4_555 . yes
F5 P2 F8 90.0(3) 4_555 . yes
F6 P2 F8 90.6(3) 4_555 . yes
F5 P2 F6 90.0(3) 4_555 4_555 yes
C1 N1 C3 124.1(7) . . yes
C2 N1 C3 109.5(6) . . yes
C1 N1 C2 124.9(7) . . yes
C4 N2 C5 124.7(6) . . yes
C2 N2 C4 108.6(6) . . yes
C2 N2 C5 126.0(6) . . yes
C5 N3 C6 125.5(6) . . yes
C6 N3 C7 108.5(6) . . yes
C5 N3 C7 125.1(6) . . yes
C6 N4 C8 109.4(6) . . yes
C8 N4 C9 125.2(7) . . yes
C6 N4 C9 124.0(7) . . yes
N1 C1 N1 112.8(9) . 4_565 yes
Au1 C2 N2 125.6(6) . . yes
N1 C2 N2 108.6(6) . . yes
Au1 C2 N1 125.8(5) . . yes
N1 C3 C4 106.4(7) . . yes
N2 C4 C3 106.9(7) . . yes
N2 C5 N3 111.2(6) . . yes
Au1 C6 N3 125.9(5) . . yes
Au1 C6 N4 126.2(6) . . yes
N3 C6 N4 107.8(6) . . yes
N3 C7 C8 107.5(7) . . yes
N4 C8 C7 106.8(7) . . yes
N4 C9 N4 113.9(8) . 4_565 yes
N1 C1 H1A 109.00 . . no
N1 C1 H1AB 109.00 . . no
N1 C1 H1A 109.00 4_565 . no
H1AB C1 H1A 108.00 . . no
N1 C1 H1AB 109.00 4_565 . no
C4 C3 H3 127.00 . . no
N1 C3 H3 127.00 . . no
N2 C4 H4 127.00 . . no
C3 C4 H4 127.00 . . no
H5AB C5 H5A 108.00 . . no
N2 C5 H5AB 109.00 . . no
N2 C5 H5A 109.00 . . no
N3 C5 H5AB 109.00 . . no
N3 C5 H5A 109.00 . . no
N3 C7 H7 126.00 . . no
C8 C7 H7 126.00 . . no
N4 C8 H8 127.00 . . no
C7 C8 H8 127.00 . . no
N4 C9 H9A 109.00 4_565 . no
N4 C9 H9AB 109.00 . . no
N4 C9 H9A 109.00 . . no
H9AB C9 H9A 108.00 . . no
N4 C9 H9AB 109.00 4_565 . no
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
Au1 C2 1.998(8) . yes
Au1 C6 1.990(7) . yes
Au1 C2 1.998(8) 4_565 yes
Au1 C6 1.990(7) 4_565 yes
P1 F2 1.582(7) 4_555 yes
P1 F3 1.607(7) . yes
P1 F1 1.597(6) . yes
P1 F2 1.582(7) . yes
P1 F4 1.609(8) . yes
P1 F1 1.597(6) 4_555 yes
P2 F7 1.608(8) . yes
P2 F6 1.602(6) . yes
P2 F5 1.587(7) . yes
P2 F8 1.599(8) . yes
P2 F5 1.587(7) 4_555 yes
P2 F6 1.602(6) 4_555 yes
N1 C3 1.380(9) . yes
N1 C1 1.479(9) . yes
N1 C2 1.323(10) . yes
N2 C5 1.477(10) . yes
N2 C4 1.387(10) . yes
N2 C2 1.329(10) . yes
N3 C6 1.336(10) . yes
N3 C7 1.396(10) . yes
N3 C5 1.477(10) . yes
N4 C6 1.338(9) . yes
N4 C8 1.385(10) . yes
N4 C9 1.471(9) . yes
C3 C4 1.360(11) . no
C7 C8 1.342(11) . no
C1 H1AB 0.9900 . no
C1 H1A 0.9900 . no
C3 H3 0.9500 . no
C4 H4 0.9500 . no
C5 H5AB 0.9900 . no
C5 H5A 0.9900 . no
C7 H7 0.9500 . no
C8 H8 0.9500 . no
C9 H9A 0.9900 . no
C9 H9AB 0.9900 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5AB Cl1 0.9900 2.5100 3.407(7) 151.00 . yes
C4 H4 F7 0.9500 2.3200 3.213(8) 157.00 1_556 yes
C7 H7 F3 0.9500 2.3100 3.209(8) 157.00 . yes
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_4
_geom_torsion_publ_flag
C6 Au1 C2 N1 -163.2(8) . . no
C6 Au1 C2 N2 14.1(8) . . no
C2 Au1 C2 N1 16.4(8) 4_565 . no
C2 Au1 C2 N2 -166.3(8) 4_565 . no
C2 Au1 C6 N3 -14.0(8) . . no
C2 Au1 C6 N4 163.1(8) . . no
C6 Au1 C6 N3 166.4(8) 4_565 . no
C6 Au1 C6 N4 -16.5(8) 4_565 . no
C2 N1 C1 N1 -41.5(13) . 4_565 no
C3 N1 C1 N1 153.9(8) . 4_565 no
C1 N1 C2 Au1 10.1(12) . . no
C1 N1 C2 N2 -167.6(8) . . no
C3 N1 C2 Au1 176.6(6) . . no
C3 N1 C2 N2 -1.1(9) . . no
C1 N1 C3 C4 167.7(8) . . no
C2 N1 C3 C4 1.1(9) . . no
C4 N2 C2 Au1 -177.1(6) . . no
C4 N2 C2 N1 0.6(10) . . no
C5 N2 C2 Au1 12.6(12) . . no
C5 N2 C2 N1 -169.7(7) . . no
C2 N2 C4 C3 0.1(10) . . no
C5 N2 C4 C3 170.6(8) . . no
C2 N2 C5 N3 -42.5(11) . . no
C4 N2 C5 N3 148.7(7) . . no
C6 N3 C5 N2 42.4(11) . . no
C7 N3 C5 N2 -149.6(8) . . no
C5 N3 C6 Au1 -12.7(12) . . no
C5 N3 C6 N4 169.8(7) . . no
C7 N3 C6 Au1 177.6(6) . . no
C7 N3 C6 N4 0.1(10) . . no
C5 N3 C7 C8 -170.8(8) . . no
C6 N3 C7 C8 -1.1(10) . . no
C8 N4 C6 Au1 -176.6(6) . . no
C8 N4 C6 N3 1.0(10) . . no
C9 N4 C6 Au1 -9.7(12) . . no
C9 N4 C6 N3 167.9(8) . . no
C6 N4 C8 C7 -1.6(10) . . no
C9 N4 C8 C7 -168.3(8) . . no
C6 N4 C9 N4 41.5(12) . 4_565 no
C8 N4 C9 N4 -153.7(8) . 4_565 no
N1 C3 C4 N2 -0.7(9) . . no
N3 C7 C8 N4 1.6(10) . . no
