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#$Date: 2023-09-05 22:37:02 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246879.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_7246879
loop_
_publ_author_name
'Yousri, Amal'
'Haukka, Matti'
'Abu-Youssef, Morsy A. M.'
'Salah Ayoup, Mohammed'
'Ismail, Magda M. F.'
'El Menofy, Nagwan G.'
'Soliman, Saied M.'
'Barakat, Assem'
'Amombo Noa, Francoise M.'
'Öhrström, Lars'
_publ_section_title
;
 Synthesis, structure diversity, and antimicrobial studies of Ag(i)
 complexes with quinoline-type ligands
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3922
_journal_page_last               3930
_journal_paper_doi               10.1039/D3CE00417A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C10 H8 Ag N2 O, B F4'
_chemical_formula_sum            'C10 H8 Ag B F4 N2 O'
_chemical_formula_weight         366.86
_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   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-03-06 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.505(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0480(2)
_cell_length_b                   16.8535(2)
_cell_length_c                   14.5843(2)
_cell_measurement_reflns_used    17711
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      79.3450
_cell_measurement_theta_min      5.1320
_cell_volume                     2442.60(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
;
_computing_molecular_graphics
'CrystaMaker X (CrystalMaker Software ltd., 2022)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45689
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.338
_diffrn_reflns_theta_min         5.167
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.686
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0462
_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)+(0.0771P)²+10.7626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2304
_reflns_number_total             2596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00417a2.cif
_cod_data_source_block           am3
_cod_depositor_comments
'Adding full bibliography for 7246878--7246879.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246879
_shelx_shelxl_version_number     2019/2
_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_min   0.356
_shelx_estimated_absorpt_t_max   0.791
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
Ag1 Ag 0.69188(4) 0.41805(2) 0.74903(2) 0.04475(19) Uani 1 1 d . . . . .
O1 O 0.4805(4) 0.4387(3) 0.6416(3) 0.0534(9) Uani 1 1 d . . . . .
H1A H 0.494335 0.485858 0.628303 0.080 Uiso 1 1 d R U . . .
H1B H 0.460075 0.411958 0.592463 0.080 Uiso 1 1 d R U . . .
N1 N 0.6705(5) 0.2934(3) 0.7084(3) 0.0472(10) Uani 1 1 d . . . . .
N2 N 0.6693(4) 0.0111(2) 0.6886(3) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.6475(5) 0.2294(3) 0.6866(3) 0.0421(10) Uani 1 1 d . . . . .
C2 C 0.6108(5) 0.1485(3) 0.6652(3) 0.0394(10) Uani 1 1 d . . . . .
C3 C 0.4876(5) 0.1305(3) 0.6158(3) 0.0405(10) Uani 1 1 d . . . . .
H3 H 0.428261 0.171445 0.590419 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4506(5) 0.0500(3) 0.6034(3) 0.0389(10) Uani 1 1 d . . . . .
C5 C 0.3249(5) 0.0261(3) 0.5553(3) 0.0452(11) Uani 1 1 d . . . . .
H5 H 0.262528 0.064968 0.528485 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2923(5) -0.0518(4) 0.5471(4) 0.0492(12) Uani 1 1 d . . . . .
H6 H 0.206451 -0.067058 0.515753 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3844(5) -0.1106(3) 0.5847(3) 0.0471(12) Uani 1 1 d . . . . .
H7 H 0.360670 -0.165022 0.577911 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5081(6) -0.0895(3) 0.6310(3) 0.0428(11) Uani 1 1 d . . . . .
H8 H 0.569984 -0.129329 0.655865 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5435(5) -0.0091(3) 0.6417(3) 0.0366(9) Uani 1 1 d . . . . .
C10 C 0.7011(5) 0.0866(3) 0.6993(3) 0.0387(10) Uani 1 1 d . . . . .
H10 H 0.787604 0.100254 0.730926 0.046 Uiso 1 1 calc R U . . .
F1 F 0.5267(5) 0.5869(2) 0.5848(5) 0.1010(19) Uani 1 1 d . . . . .
F2 F 0.3997(5) 0.6937(3) 0.5903(4) 0.1006(16) Uani 1 1 d . . . . .
F3 F 0.5412(6) 0.6855(3) 0.4874(3) 0.1021(16) Uani 1 1 d . . . . .
F4 F 0.6273(6) 0.7018(4) 0.6323(3) 0.1121(19) Uani 1 1 d . . . . .
B1 B 0.5243(7) 0.6697(4) 0.5784(5) 0.0535(15) Uani 1 1 d . . . . .
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'
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'
O O 0.0492 0.0322 '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
N1 Ag1 N2 145.81(16) . 4_656 ?
N1 Ag1 O1 85.58(16) . . ?
N2 Ag1 O1 126.40(15) 4_656 . ?
N1 Ag1 O1 104.65(16) . 2_656 ?
N2 Ag1 O1 95.26(13) 4_656 2_656 ?
O1 Ag1 O1 77.11(14) . 2_656 ?
Ag1 O1 Ag1 100.62(13) . 2_656 ?
Ag1 O1 H1A 97.2 . . ?
Ag1 O1 H1A 115.4 2_656 . ?
Ag1 O1 H1B 122.7 . . ?
Ag1 O1 H1B 110.8 2_656 . ?
H1A O1 H1B 109.8 . . ?
C1 N1 Ag1 174.0(4) . . ?
C10 N2 C9 118.9(4) . . ?
C10 N2 Ag1 120.8(3) . 4_646 ?
C9 N2 Ag1 120.2(3) . 4_646 ?
N1 C1 C2 174.9(5) . . ?
C3 C2 C10 120.0(5) . . ?
C3 C2 C1 120.5(5) . . ?
C10 C2 C1 119.4(5) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.6(5) . . ?
C5 C4 C9 118.8(5) . . ?
C3 C4 C9 118.6(4) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N2 C9 C8 119.3(5) . . ?
N2 C9 C4 121.2(4) . . ?
C8 C9 C4 119.5(5) . . ?
N2 C10 C2 122.5(5) . . ?
N2 C10 H10 118.8 . . ?
C2 C10 H10 118.8 . . ?
F4 B1 F2 117.4(6) . . ?
F4 B1 F3 107.1(6) . . ?
F2 B1 F3 108.2(6) . . ?
F4 B1 F1 111.4(6) . . ?
F2 B1 F1 107.3(6) . . ?
F3 B1 F1 104.6(6) . . ?
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 N1 2.185(4) . yes
Ag1 N2 2.204(4) 4_656 ?
Ag1 O1 2.470(4) . yes
Ag1 O1 2.546(4) 2_656 ?
O1 H1A 0.8339 . ?
O1 H1B 0.8467 . ?
N1 C1 1.138(7) . yes
N2 C10 1.315(6) . yes
N2 C9 1.389(6) . yes
C1 C2 1.434(7) . ?
C2 C3 1.371(7) . ?
C2 C10 1.424(7) . ?
C3 C4 1.411(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(7) . ?
C4 C9 1.422(7) . ?
C5 C6 1.355(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
F1 B1 1.397(8) . ?
F2 B1 1.352(8) . ?
F3 B1 1.388(8) . ?
F4 B1 1.320(8) . ?
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
O1 H1A F1 0.83 1.86 2.693(6) 173.4 . yes
O1 H1B F3 0.85 2.01 2.802(7) 154.9 5_666 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C2 C3 C4 2.8(6) . . . . ?
C1 C2 C3 C4 -174.4(4) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C2 C3 C4 C9 -0.8(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
C9 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C10 N2 C9 C8 -179.2(4) . . . . ?
Ag1 N2 C9 C8 -2.7(5) 4_646 . . . ?
C10 N2 C9 C4 1.5(6) . . . . ?
Ag1 N2 C9 C4 178.0(3) 4_646 . . . ?
C7 C8 C9 N2 -179.9(4) . . . . ?
C7 C8 C9 C4 -0.6(7) . . . . ?
C5 C4 C9 N2 179.1(4) . . . . ?
C3 C4 C9 N2 -1.4(6) . . . . ?
C5 C4 C9 C8 -0.1(6) . . . . ?
C3 C4 C9 C8 179.3(4) . . . . ?
C9 N2 C10 C2 0.6(7) . . . . ?
Ag1 N2 C10 C2 -175.9(3) 4_646 . . . ?
C3 C2 C10 N2 -2.8(7) . . . . ?
C1 C2 C10 N2 174.4(4) . . . . ?
