#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:13:28 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717781.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_7717781
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         'C32 H42 Ag2 N12 O8 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C36 H54 Ag2 N12 O10 S4'
_chemical_formula_weight         1158.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.446(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5389(4)
_cell_length_b                   16.5984(8)
_cell_length_c                   17.4856(11)
_cell_measurement_reflns_used    17918
_cell_measurement_temperature    180
_cell_measurement_theta_max      33.82
_cell_measurement_theta_min      2.38
_cell_volume                     2429.0(2)
_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      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18757
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1285
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0515
_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)+(0.0935P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4867
_reflns_number_total             7054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02068e3.cif
_cod_data_source_block           cml-r46
_cod_depositor_comments
'Adding full bibliography for 7717781--7717789.cif.'
_cod_database_code               7717781
_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.
;
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.835
_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, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: S2A(0.75) S2B(0.25) H17A(0.75) H17B(0.75) H17C(0.75) H17D(0.25)
 H17E(0.25) H17F(0.25) H18A(0.75) H18B(0.75) H18C(0.75) H18D(0.25) H18E(0.25)
 H18F(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
3.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C17(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18(H18D,H18E,
 H18F)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.34461(3) 0.54266(2) 0.69765(2) 0.03580(10) Uani 1 1 d . . . . .
S1 S 0.50277(12) 0.73883(6) 0.74010(7) 0.0542(3) Uani 1 1 d . . . . .
O1 O 0.2039(3) 0.44769(16) 0.77202(16) 0.0428(6) Uani 1 1 d . . . . .
O2 O 0.2223(4) 0.56795(19) 0.81653(19) 0.0603(8) Uani 1 1 d . . . . .
O3 O 0.1087(4) 0.47616(19) 0.87395(19) 0.0564(8) Uani 1 1 d . . . . .
O4 O 0.5378(3) 0.65003(17) 0.7347(2) 0.0576(8) Uani 1 1 d . . . . .
N1 N 0.8014(3) 0.41977(17) 0.42268(15) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.9753(3) 0.40260(16) 0.57656(14) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.7499(3) 0.43454(16) 0.62429(15) 0.0252(5) Uani 1 1 d . . . . .
N4 N 0.5934(3) 0.45379(17) 0.61192(15) 0.0292(5) Uani 1 1 d . . . . .
N5 N 0.5611(3) 0.46585(17) 0.68121(15) 0.0310(6) Uani 1 1 d . . . . .
N6 N 0.1782(3) 0.49717(19) 0.82213(17) 0.0341(6) Uani 1 1 d . . . . .
C1 C 0.9602(3) 0.39863(19) 0.43637(18) 0.0265(6) Uani 1 1 d . . . . .
C2 C 1.0473(3) 0.39033(18) 0.51429(18) 0.0274(6) Uani 1 1 d . . . . .
C3 C 1.2116(3) 0.3714(2) 0.5269(2) 0.0333(7) Uani 1 1 d . . . . .
H3 H 1.272241 0.366957 0.578488 0.040 Uiso 1 1 calc R . . . .
C4 C 1.2828(4) 0.3596(2) 0.4643(2) 0.0374(8) Uani 1 1 d . . . . .
H4 H 1.392840 0.345776 0.473119 0.045 Uiso 1 1 calc R . . . .
C5 C 1.1971(4) 0.3674(2) 0.3873(2) 0.0363(7) Uani 1 1 d . . . . .
H5 H 1.249669 0.359611 0.344773 0.044 Uiso 1 1 calc R . . . .
C6 C 1.0369(4) 0.3863(2) 0.37339(19) 0.0328(7) Uani 1 1 d . . . . .
H6 H 0.978567 0.391049 0.321354 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7349(3) 0.43052(19) 0.48308(18) 0.0261(6) Uani 1 1 d . . . . .
H7 H 0.625291 0.444997 0.475541 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8255(3) 0.42070(18) 0.55997(17) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.8164(4) 0.4351(2) 0.70117(17) 0.0287(6) Uani 1 1 d . . . . .
H9 H 0.924236 0.423793 0.724705 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6951(4) 0.45552(19) 0.73751(18) 0.0295(6) Uani 1 1 d . . . . .
C11 C 0.6928(4) 0.4671(2) 0.8223(2) 0.0378(8) Uani 1 1 d . . . . .
H11A H 0.636008 0.517956 0.828533 0.045 Uiso 1 1 calc R . . . .
H11B H 0.804198 0.472864 0.851390 0.045 Uiso 1 1 calc R . . . .
C12 C 0.6131(4) 0.3985(2) 0.8582(2) 0.0409(8) Uani 1 1 d . . . . .
H12A H 0.508200 0.386502 0.824504 0.049 Uiso 1 1 calc R . . . .
H12B H 0.680118 0.349574 0.860831 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5889(5) 0.4196(3) 0.9398(2) 0.0536(10) Uani 1 1 d . . . . .
H13A H 0.693062 0.435747 0.971920 0.064 Uiso 1 1 calc R . . . .
H13B H 0.516335 0.466507 0.936203 0.064 Uiso 1 1 calc R . . . .
C14 C 0.5206(7) 0.3516(4) 0.9807(3) 0.0794(17) Uani 1 1 d . . . . .
H14A H 0.415165 0.336776 0.950610 0.119 Uiso 1 1 calc GR . . . .
H14B H 0.510407 0.369223 1.032982 0.119 Uiso 1 1 calc GR . . . .
H14C H 0.592024 0.304929 0.984984 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.3728(10) 0.7496(3) 0.8022(4) 0.115(3) Uani 1 1 d . . . . .
H15A H 0.276370 0.717749 0.783016 0.172 Uiso 1 1 calc GR . . . .
H15B H 0.343911 0.806473 0.804986 0.172 Uiso 1 1 calc GR . . . .
H15C H 0.423731 0.730612 0.854329 0.172 Uiso 1 1 calc GR . . . .
C16 C 0.3740(15) 0.7643(4) 0.6538(3) 0.216(7) Uani 1 1 d . . . . .
H16A H 0.433853 0.791892 0.619144 0.324 Uiso 1 1 calc GR . . . .
H16B H 0.290271 0.800135 0.665167 0.324 Uiso 1 1 calc GR . . . .
H16C H 0.325060 0.715355 0.628260 0.324 Uiso 1 1 calc GR . . . .
S2A S 0.66603(15) 0.19353(9) 0.58092(8) 0.0484(3) Uani 0.75 1 d . . P A 1
S2B S 0.5342(4) 0.2133(2) 0.5627(2) 0.0389(7) Uani 0.25 1 d . . P A 2
O5 O 0.6655(4) 0.26901(19) 0.5366(2) 0.0661(9) Uani 1 1 d . . . . .
C17 C 0.5333(9) 0.1275(4) 0.5284(4) 0.112(3) Uani 1 1 d . . . . .
H17A H 0.533371 0.077222 0.557833 0.168 Uiso 0.75 1 calc R . P A 1
H17B H 0.425943 0.151119 0.518926 0.168 Uiso 0.75 1 calc R . P A 1
H17C H 0.564229 0.116277 0.478459 0.168 Uiso 0.75 1 calc R . P A 1
H17D H 0.450910 0.095160 0.545868 0.168 Uiso 0.25 1 calc R . P A 2
H17E H 0.510255 0.130479 0.471335 0.168 Uiso 0.25 1 calc R . P A 2
H17F H 0.638005 0.102430 0.546395 0.168 Uiso 0.25 1 calc R . P A 2
C18 C 0.5607(6) 0.2137(4) 0.6586(3) 0.0799(17) Uani 1 1 d . . . . .
H18A H 0.558292 0.164726 0.689676 0.120 Uiso 0.75 1 calc R . P A 1
H18B H 0.615483 0.256663 0.691940 0.120 Uiso 0.75 1 calc R . P A 1
H18C H 0.451188 0.230518 0.636308 0.120 Uiso 0.75 1 calc R . P A 1
H18D H 0.560345 0.269316 0.677217 0.120 Uiso 0.25 1 calc R . P A 2
H18E H 0.474237 0.183455 0.674786 0.120 Uiso 0.25 1 calc R . P A 2
H18F H 0.663451 0.188402 0.680762 0.120 Uiso 0.25 1 calc R . P A 2
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'
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 '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
O1 Ag1 O2 50.19(9) . . ?
O4 Ag1 O1 134.09(11) . . ?
O4 Ag1 O2 91.61(10) . . ?
N1 Ag1 O1 114.61(9) 3_666 . ?
N1 Ag1 O2 117.77(10) 3_666 . ?
N1 Ag1 O4 105.10(11) 3_666 . ?
N1 Ag1 N5 109.66(9) 3_666 . ?
N5 Ag1 O1 101.29(9) . . ?
N5 Ag1 O2 131.47(11) . . ?
N5 Ag1 O4 85.44(9) . . ?
O4 S1 C15 107.6(2) . . ?
O4 S1 C16 106.4(3) . . ?
C15 S1 C16 98.5(5) . . ?
N6 O1 Ag1 96.87(19) . . ?
N6 O2 Ag1 95.1(2) . . ?
S1 O4 Ag1 126.93(15) . . ?
C1 N1 Ag1 124.28(19) . 3_666 ?
C7 N1 Ag1 117.2(2) . 3_666 ?
C7 N1 C1 117.8(3) . . ?
C8 N2 C2 116.0(3) . . ?
N4 N3 C8 120.1(2) . . ?
N4 N3 C9 111.4(2) . . ?
C9 N3 C8 128.4(2) . . ?
N5 N4 N3 105.8(2) . . ?
N4 N5 Ag1 121.3(2) . . ?
N4 N5 C10 110.4(2) . . ?
C10 N5 Ag1 123.8(2) . . ?
O2 N6 O1 117.8(3) . . ?
O3 N6 O1 120.5(3) . . ?
O3 N6 O2 121.6(3) . . ?
N1 C1 C2 120.1(2) . . ?
N1 C1 C6 119.9(3) . . ?
C6 C1 C2 120.0(3) . . ?
N2 C2 C1 121.0(2) . . ?
N2 C2 C3 119.9(3) . . ?
C3 C2 C1 119.0(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 121.6(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C1 119.8(3) . . ?
N1 C7 C8 120.5(3) . . ?
N2 C8 N3 116.4(3) . . ?
N2 C8 C7 124.7(3) . . ?
C7 C8 N3 118.8(2) . . ?
N3 C9 C10 104.9(3) . . ?
N5 C10 C11 121.6(3) . . ?
C9 C10 N5 107.5(3) . . ?
C9 C10 C11 130.8(3) . . ?
C10 C11 C12 114.0(3) . . ?
C13 C12 C11 111.7(3) . . ?
C14 C13 C12 114.1(4) . . ?
O5 S2A C17 109.3(3) . . ?
O5 S2A C18 106.8(3) . . ?
C17 S2A C18 98.4(3) . . ?
O5 S2B C18 109.2(3) . . ?
C17 S2B O5 112.0(4) . . ?
C17 S2B C18 112.8(4) . . ?
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
Ag1 O1 2.498(3) . ?
Ag1 O2 2.539(3) . ?
Ag1 O4 2.427(3) . ?
Ag1 N1 2.309(3) 3_666 ?
Ag1 N5 2.310(3) . ?
S1 O4 1.511(3) . ?
S1 C15 1.709(5) . ?
S1 C16 1.734(7) . ?
O1 N6 1.252(4) . ?
O2 N6 1.243(4) . ?
O3 N6 1.228(4) . ?
N1 C1 1.375(3) . ?
N1 C7 1.307(4) . ?
N2 C2 1.368(4) . ?
N2 C8 1.290(4) . ?
N3 N4 1.349(3) . ?
N3 C8 1.422(4) . ?
N3 C9 1.352(4) . ?
N4 N5 1.310(4) . ?
N5 C10 1.364(4) . ?
C1 C2 1.423(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.411(4) . ?
C3 C4 1.367(5) . ?
C4 C5 1.406(5) . ?
C5 C6 1.377(4) . ?
C7 C8 1.421(4) . ?
C9 C10 1.361(4) . ?
C10 C11 1.498(5) . ?
C11 C12 1.525(5) . ?
C12 C13 1.521(5) . ?
C13 C14 1.513(6) . ?
S2A O5 1.473(3) . ?
S2A C17 1.707(6) . ?
S2A C18 1.802(5) . ?
S2B O5 1.589(5) . ?
S2B C17 1.544(7) . ?
S2B C18 1.646(6) . ?
