#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:56:06 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705334.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_7705334
loop_
_publ_author_name
'Li, Zili'
'Mackie, Emily R. R.'
'Ramkissoon, Pria'
'Mather, Joel C.'
'Wiratpruk, Nuchareenat'
'Soares da Costa, Tatiana P.'
'Barnard, Peter J.'
_publ_section_title
;
 Synthesis, conformational analysis and antibacterial activity of
 Au(I)-Ag(I) and Au(I)-Hg(II) heterobimetallic N-heterocyclic carbene
 complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12820
_journal_page_last               12834
_journal_paper_doi               10.1039/d0dt02225j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(B F4), C20 H26 Ag Au N8'
_chemical_formula_sum            'C20 H26 Ag Au B2 F8 N8'
_chemical_formula_weight         856.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-21 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.49130(10)
_cell_length_b                   14.38060(10)
_cell_length_c                   17.91910(10)
_cell_measurement_reflns_used    26541
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.0800
_cell_measurement_theta_min      3.6310
_cell_volume                     3334.20(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.99(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.256
_diffrn_reflns_theta_min         4.008
_exptl_absorpt_coefficient_mu    13.480
_exptl_absorpt_correction_T_max  0.96899
_exptl_absorpt_correction_T_min  0.96899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+7.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3185
_reflns_number_total             3241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02225j2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7705334--7705337.cif.'
_cod_database_code               7705334
_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.
;
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.615
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10 = C9-C8
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: Ag1(0.5) Au1(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
B1 B 0.6117(3) 0.4387(3) 0.2882(2) 0.0490(8) Uani 1 1 d . . . . .
F1 F 0.5979(4) 0.4401(2) 0.21114(16) 0.1328(15) Uani 1 1 d . . . . .
F2 F 0.5202(2) 0.4683(2) 0.3017(2) 0.1152(12) Uani 1 1 d . . . . .
F3 F 0.63384(16) 0.34960(13) 0.31888(12) 0.0593(5) Uani 1 1 d . . . . .
F4 F 0.68640(19) 0.49854(16) 0.32471(17) 0.0891(8) Uani 1 1 d . . . . .
C1 C 0.7231(2) 0.7498(2) 0.62392(17) 0.0421(6) Uani 1 1 d . . . . .
N1 N 0.63738(19) 0.70219(15) 0.62491(15) 0.0396(5) Uani 1 1 d . . . . .
Ag1 Ag 0.8429(4) 0.7060(3) 0.5772(4) 0.0428(10) Uani 0.5 1 d . . P A 1
Au1 Au 0.8399(2) 0.70609(13) 0.5825(2) 0.0378(3) Uani 0.5 1 d . . P A 2
C2 C 0.5777(2) 0.7523(2) 0.66211(19) 0.0483(7) Uani 1 1 d . . . . .
H2 H 0.5136 0.7339 0.6695 0.058 Uiso 1 1 calc R . . . .
N2 N 0.7177(2) 0.82922(19) 0.66236(17) 0.0489(6) Uani 1 1 d . . . . .
C3 C 0.6287(3) 0.8320(2) 0.6855(2) 0.0527(8) Uani 1 1 d . . . . .
H3 H 0.6074 0.8811 0.7130 0.063 Uiso 1 1 calc R . . . .
N3 N 0.52263(17) 0.62471(16) 0.51649(14) 0.0391(5) Uani 1 1 d . . . . .
C4 C 0.5304(2) 0.6624(2) 0.44965(18) 0.0426(6) Uani 1 1 d . . . . .
N4 N 0.43258(19) 0.6657(2) 0.40306(16) 0.0493(6) Uani 1 1 d . . . . .
C5 C 0.4207(2) 0.6041(2) 0.51211(19) 0.0481(7) Uani 1 1 d . . . . .
H5 H 0.3956 0.5775 0.5518 0.058 Uiso 1 1 calc R . . . .
C6 C 0.3648(2) 0.6294(3) 0.4407(2) 0.0534(8) Uani 1 1 d . . . . .
H6 H 0.2920 0.6236 0.4198 0.064 Uiso 1 1 calc R . . . .
C7 C 0.6087(2) 0.61319(19) 0.58657(17) 0.0416(6) Uani 1 1 d . . . . .
H7A H 0.5886 0.5696 0.6226 0.050 Uiso 1 1 calc R . . . .
H7B H 0.6686 0.5864 0.5726 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7945(3) 0.9036(3) 0.6762(3) 0.0668(10) Uani 1 1 d D . . . .
H8A H 0.7921 0.9372 0.7239 0.080 Uiso 1 1 calc R . . . .
H8B H 0.8637 0.8746 0.6870 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7858(8) 0.9656(7) 0.6200(5) 0.087(3) Uani 0.5 1 d D . P . .
H9A H 0.7859 0.9336 0.5717 0.131 Uiso 0.5 1 calc GR . P . .
H9B H 0.8440 1.0090 0.6347 0.131 Uiso 0.5 1 calc GR . P . .
H9C H 0.7209 0.9999 0.6121 0.131 Uiso 0.5 1 calc GR . P . .
C10 C 0.4021(3) 0.7024(3) 0.3234(2) 0.0739(13) Uani 1 1 d D . . . .
H10A H 0.3412 0.7431 0.3181 0.089 Uiso 1 1 calc R . . . .
H10B H 0.4590 0.7426 0.3175 0.089 Uiso 1 1 calc R . . . .
C11 C 0.3787(5) 0.6425(5) 0.2634(4) 0.0536(15) Uani 0.5 1 d D . P . .
H11A H 0.3627 0.6771 0.2143 0.080 Uiso 0.5 1 calc GR . P . .
H11B H 0.3185 0.6052 0.2652 0.080 Uiso 0.5 1 calc GR . P . .
H11C H 0.4377 0.6013 0.2669 0.080 Uiso 0.5 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
F1 B1 F2 107.6(4) . . ?
F1 B1 F3 111.8(3) . . ?
F1 B1 F4 110.9(3) . . ?
F2 B1 F3 108.4(3) . . ?
F4 B1 F2 107.5(4) . . ?
F4 B1 F3 110.4(3) . . ?
N1 C1 Ag1 127.5(2) . . ?
N1 C1 Au1 127.4(2) . . ?
N2 C1 N1 104.6(3) . . ?
N2 C1 Ag1 127.8(2) . . ?
N2 C1 Au1 127.7(2) . . ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C7 123.8(3) . . ?
C2 N1 C7 125.0(3) . . ?
C1 Ag1 Ag1 80.8(2) . 2_656 ?
C4 Ag1 C1 171.0(3) 2_656 . ?
C4 Ag1 Ag1 108.0(4) 2_656 2_656 ?
C1 Au1 Au1 82.84(14) . 2_656 ?
C1 Au1 C4 174.6(2) . 2_656 ?
C4 Au1 Au1 102.5(2) 2_656 2_656 ?
C3 C2 N1 106.2(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C8 124.7(3) . . ?
C3 N2 C8 124.4(3) . . ?
C2 C3 N2 107.1(3) . . ?
C4 N3 C5 111.2(2) . . ?
C4 N3 C7 124.7(2) . . ?
C5 N3 C7 124.0(3) . . ?
N3 C4 Ag1 128.8(3) . 2_656 ?
N3 C4 Au1 130.5(2) . 2_656 ?
N3 C4 N4 104.8(2) . . ?
N4 C4 Ag1 126.4(3) . 2_656 ?
N4 C4 Au1 124.7(2) . 2_656 ?
C4 N4 C6 110.6(3) . . ?
C4 N4 C10 124.8(3) . . ?
C6 N4 C10 124.6(3) . . ?
C6 C5 N3 106.1(3) . . ?
C5 C6 N4 107.3(3) . . ?
N1 C7 N3 110.4(2) . . ?
C9 C8 N2 117.2(5) . . ?
C11 C10 N4 119.0(5) . . ?
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
B1 F1 1.341(5) . ?
B1 F2 1.389(5) . ?
B1 F3 1.393(4) . ?
B1 F4 1.345(4) . ?
C1 N1 1.349(4) . ?
C1 Ag1 2.116(8) . ?
C1 Au1 2.023(5) . ?
C1 N2 1.347(4) . ?
N1 C2 1.384(4) . ?
N1 C7 1.452(3) . ?
Ag1 Ag1 3.163(9) 2_656 ?
Ag1 C4 2.002(7) 2_656 ?
Au1 Au1 3.250(6) 2_656 ?
Au1 C4 2.087(5) 2_656 ?
C2 C3 1.341(5) . ?
N2 C3 1.378(4) . ?
N2 C8 1.461(4) . ?
N3 C4 1.346(4) . ?
N3 C5 1.387(4) . ?
N3 C7 1.458(4) . ?
C4 Ag1 2.002(7) 2_656 ?
C4 Au1 2.087(5) 2_656 ?
C4 N4 1.348(4) . ?
N4 C6 1.383(4) . ?
N4 C10 1.468(5) . ?
C5 C6 1.338(5) . ?
C8 C9 1.325(9) . ?
C10 C11 1.344(7) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.368 0.000 0.500 318.6 81.1 ?
2 -0.869 0.500 0.000 318.6 81.1 ?
