#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:13:28 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717785.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_7717785
loop_
_publ_author_name
'Holzhauer, Laura'
'Shekhovtsev, Vitalii'
'Bruschi, Cecilia'
'Gunther, Mathis'
'Fuhr, Olaf'
'Hodapp, Patrick'
'Bizzarri, Claudia'
'Wenzel, Wolfgang'
'Jung, Nicole'
'Bräse, Stefan'
_publ_section_title
;
 Identification of novel triazolylquinoxaline-based metal complexes
 supported by experimental and virtual screenings.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3287
_journal_page_last               3295
_journal_paper_doi               10.1039/d4dt02068e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C14 H15 Au Br3 N5'
_chemical_formula_sum            'C14 H15 Au Br3 N5'
_chemical_formula_weight         690.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3127(3)
_cell_length_b                   13.6658(6)
_cell_length_c                   15.9117(4)
_cell_measurement_reflns_used    37644
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.59
_cell_measurement_theta_min      2.81
_cell_volume                     1806.28(11)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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      150
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
 1450 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17876
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.575
_diffrn_reflns_theta_min         3.711
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    16.288
_exptl_absorpt_correction_T_max  0.0559
_exptl_absorpt_correction_T_min  0.0191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.727
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0206
_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)+(0.0186P)²+4.9639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4267
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02068e3.cif
_cod_data_source_block           gm-r12
_cod_depositor_comments
'Adding full bibliography for 7717781--7717789.cif.'
_cod_database_code               7717785
_shelx_shelxl_version_number     2018/3
_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.
;
_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.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Au1 Au 0.64447(2) 0.37906(2) 0.22772(2) 0.01751(4) Uani 1 1 d . . . . .
Br1 Br 0.75533(4) 0.53991(2) 0.20198(2) 0.02689(8) Uani 1 1 d . . . . .
Br2 Br 0.87833(4) 0.30106(3) 0.17669(2) 0.02593(8) Uani 1 1 d . . . . .
Br3 Br 0.52001(4) 0.22141(2) 0.24774(3) 0.03059(8) Uani 1 1 d . . . . .
N1 N 0.0399(3) 0.57267(19) 0.39539(16) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.2197(4) 0.6277(2) 0.54214(19) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.2639(3) 0.51032(18) 0.33660(16) 0.0179(5) Uani 1 1 d . . . . .
N4 N 0.4163(3) 0.47857(19) 0.33953(17) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.4363(3) 0.44333(18) 0.26345(16) 0.0189(5) Uani 1 1 d . . . . .
C1 C -0.0316(4) 0.6208(2) 0.4596(2) 0.0209(6) Uani 1 1 d . . . . .
C2 C -0.1975(4) 0.6429(3) 0.4511(2) 0.0281(7) Uani 1 1 d . . . . .
H2 H -0.258215 0.624827 0.401693 0.034 Uiso 1 1 calc R . . . .
C3 C -0.2694(5) 0.6909(3) 0.5156(3) 0.0346(8) Uani 1 1 d . . . . .
H3 H -0.380670 0.706695 0.510451 0.042 Uiso 1 1 calc R . . . .
C4 C -0.1809(5) 0.7169(3) 0.5891(3) 0.0363(9) Uani 1 1 d . . . . .
H4 H -0.233346 0.749539 0.633099 0.044 Uiso 1 1 calc R . . . .
C5 C -0.0208(5) 0.6962(3) 0.5983(2) 0.0333(8) Uani 1 1 d . . . . .
H5 H 0.037464 0.714304 0.648363 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0583(4) 0.6478(2) 0.5330(2) 0.0254(6) Uani 1 1 d . . . . .
C7 C 0.2870(4) 0.5834(2) 0.4787(2) 0.0259(6) Uani 1 1 d . . . . .
H7 H 0.398980 0.569452 0.481612 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1935(4) 0.5568(2) 0.40682(19) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.1887(4) 0.4953(2) 0.2608(2) 0.0206(6) Uani 1 1 d . . . . .
H9 H 0.080832 0.511515 0.244560 0.025 Uiso 1 1 calc R . . . .
C10 C 0.3012(4) 0.4516(2) 0.21270(19) 0.0200(6) Uani 1 1 d . . . . .
C11 C 0.2913(4) 0.4185(3) 0.1237(2) 0.0257(6) Uani 1 1 d . . . . .
H11A H 0.259280 0.348769 0.121889 0.031 Uiso 1 1 calc R . . . .
H11B H 0.399218 0.423785 0.099817 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1709(4) 0.4780(3) 0.0689(2) 0.0258(6) Uani 1 1 d . . . . .
H12A H 0.170501 0.451733 0.010865 0.031 Uiso 1 1 calc R . . . .
H12B H 0.061853 0.468011 0.090320 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2041(4) 0.5876(3) 0.0654(2) 0.0269(7) Uani 1 1 d . . . . .
H13A H 0.117931 0.619297 0.030521 0.032 Uiso 1 1 calc R . . . .
H13B H 0.199614 0.614719 0.123000 0.032 Uiso 1 1 calc R . . . .
C14 C 0.3660(5) 0.6134(3) 0.0299(3) 0.0375(9) Uani 1 1 d . . . . .
H14A H 0.375781 0.581797 -0.024935 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.452683 0.590438 0.068497 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.373906 0.684488 0.023360 0.056 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 -4.8270 6.1600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 '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
Br2 Au1 Br1 91.595(13) . . ?
Br2 Au1 Br3 90.280(13) . . ?
Br3 Au1 Br1 176.477(14) . . ?
N5 Au1 Br1 89.34(7) . . ?
N5 Au1 Br2 175.94(7) . . ?
N5 Au1 Br3 88.58(7) . . ?
C8 N1 C1 115.3(3) . . ?
C7 N2 C6 116.8(3) . . ?
N4 N3 C8 122.1(3) . . ?
N4 N3 C9 112.8(2) . . ?
C9 N3 C8 125.1(3) . . ?
N5 N4 N3 103.8(2) . . ?
N4 N5 Au1 123.4(2) . . ?
N4 N5 C10 112.5(2) . . ?
C10 N5 Au1 124.0(2) . . ?
N1 C1 C2 118.7(3) . . ?
N1 C1 C6 120.8(3) . . ?
C6 C1 C2 120.5(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C1 121.4(3) . . ?
N2 C6 C5 119.7(3) . . ?
C1 C6 C5 118.9(3) . . ?
N2 C7 H7 119.9 . . ?
N2 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
N1 C8 N3 113.2(3) . . ?
N1 C8 C7 125.4(3) . . ?
C7 C8 N3 121.4(3) . . ?
N3 C9 H9 127.4 . . ?
N3 C9 C10 105.2(3) . . ?
C10 C9 H9 127.4 . . ?
N5 C10 C9 105.7(3) . . ?
N5 C10 C11 123.6(3) . . ?
C9 C10 C11 130.7(3) . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 113.1(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.2(3) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(3) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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
Au1 Br1 2.4243(4) . ?
Au1 Br2 2.3862(3) . ?
Au1 Br3 2.4163(4) . ?
Au1 N5 2.040(2) . ?
N1 C1 1.369(4) . ?
N1 C8 1.301(4) . ?
N2 C6 1.372(5) . ?
N2 C7 1.319(4) . ?
N3 N4 1.338(3) . ?
N3 C8 1.430(4) . ?
N3 C9 1.353(4) . ?
N4 N5 1.319(4) . ?
N5 C10 1.363(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.412(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(4) . ?
C10 C11 1.486(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N5 C10 C9 177.8(2) . . . . ?
Au1 N5 C10 C11 -2.8(4) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
N1 C1 C6 N2 0.7(5) . . . . ?
N1 C1 C6 C5 -179.2(3) . . . . ?
N2 C7 C8 N1 0.6(5) . . . . ?
N2 C7 C8 N3 178.9(3) . . . . ?
N3 N4 N5 Au1 -178.04(18) . . . . ?
N3 N4 N5 C10 -0.2(3) . . . . ?
N3 C9 C10 N5 0.2(3) . . . . ?
N3 C9 C10 C11 -179.1(3) . . . . ?
N4 N3 C8 N1 -172.8(3) . . . . ?
N4 N3 C8 C7 8.7(4) . . . . ?
N4 N3 C9 C10 -0.3(3) . . . . ?
N4 N5 C10 C9 0.0(3) . . . . ?
N4 N5 C10 C11 179.4(3) . . . . ?
N5 C10 C11 C12 -150.7(3) . . . . ?
C1 N1 C8 N3 -177.4(2) . . . . ?
C1 N1 C8 C7 1.0(4) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 N2 -179.5(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 N2 179.5(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C6 N2 C7 C8 -1.5(5) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N2 C6 C1 0.9(5) . . . . ?
C7 N2 C6 C5 -179.2(3) . . . . ?
C8 N1 C1 C2 178.5(3) . . . . ?
C8 N1 C1 C6 -1.6(4) . . . . ?
C8 N3 N4 N5 -178.4(2) . . . . ?
C8 N3 C9 C10 178.4(3) . . . . ?
C9 N3 N4 N5 0.3(3) . . . . ?
C9 N3 C8 N1 8.6(4) . . . . ?
C9 N3 C8 C7 -169.9(3) . . . . ?
C9 C10 C11 C12 28.5(5) . . . . ?
C10 C11 C12 C13 58.5(4) . . . . ?
C11 C12 C13 C14 60.7(4) . . . . ?
