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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/7/24/68/7246878.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_7246878
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         'C18 H12 Ag N4 O4, B F4'
_chemical_formula_sum            'C18 H12 Ag B F4 N4 O4'
_chemical_formula_weight         543.00
_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   geom
_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                 101.124(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8173(4)
_cell_length_b                   12.9566(6)
_cell_length_c                   14.7156(4)
_cell_measurement_reflns_used    31846
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.00
_cell_volume                     1836.64(12)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'CrystaMaker (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      170(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14574
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.699
_diffrn_reflns_theta_min         2.635
_diffrn_source                   'sealed X-Ray tube'
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0295
_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)+(0.0267P)²+2.7313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2316
_reflns_number_total             2566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00417a2.cif
_cod_data_source_block           am2
_cod_depositor_comments
'Adding full bibliography for 7246878--7246879.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246878
_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   0.768
_shelx_estimated_absorpt_t_max   0.870
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 0.500000 0.66309(2) 0.750000 0.03667(9) Uani 1 2 d S T P . .
O1 O 0.15977(15) 0.63652(12) 0.23143(10) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.34147(16) 0.53770(11) 0.25895(9) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.50452(18) 0.65070(11) 0.60521(10) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.25397(16) 0.59264(12) 0.28440(10) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.6249(2) 0.65492(14) 0.57797(14) 0.0294(4) Uani 1 1 d . . . . .
H1 H 0.706486 0.667280 0.623045 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6374(2) 0.64194(15) 0.48541(14) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.726287 0.644778 0.468985 0.034 Uiso 1 1 calc R U . . .
C3 C 0.52179(19) 0.62519(13) 0.41877(12) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.529302 0.617435 0.355731 0.027 Uiso 1 1 calc R U . . .
C4 C 0.39106(18) 0.61958(12) 0.44498(11) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.26066(18) 0.60565(13) 0.38425(11) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.13688(19) 0.60256(14) 0.41368(13) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.052269 0.594115 0.370474 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1366(2) 0.61203(15) 0.50879(14) 0.0296(4) Uani 1 1 d . . . . .
H7 H 0.051470 0.608060 0.530229 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2580(2) 0.62693(14) 0.57062(13) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.256321 0.633780 0.634668 0.033 Uiso 1 1 calc R U . . .
C9 C 0.38573(19) 0.63227(13) 0.54055(11) 0.0214(3) Uani 1 1 d . . . . .
F1 F 0.38918(13) 0.78191(11) 0.26228(10) 0.0414(3) Uani 1 1 d . . . . .
B1 B 0.500000 0.8424(2) 0.250000 0.0277(6) Uani 1 2 d S T P . .
F2 F 0.5422(2) 0.90089(19) 0.32802(17) 0.0994(9) 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 0.0033 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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 N1 171.42(8) . 2_656 ?
C1 N1 C9 119.08(16) . . ?
C1 N1 Ag1 119.32(12) . . ?
C9 N1 Ag1 121.49(13) . . ?
O1 N2 O2 124.06(16) . . ?
O1 N2 C5 117.71(16) . . ?
O2 N2 C5 118.22(14) . . ?
N1 C1 C2 122.81(17) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.01(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.03(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 126.13(15) . . ?
C3 C4 C9 118.14(15) . . ?
C5 C4 C9 115.70(16) . . ?
C6 C5 C4 123.44(16) . . ?
C6 C5 N2 116.29(15) . . ?
C4 C5 N2 120.26(15) . . ?
C5 C6 C7 119.05(17) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.42(17) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.82(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N1 C9 C8 118.55(16) . . ?
N1 C9 C4 120.93(16) . . ?
C8 C9 C4 120.52(16) . . ?
F2 B1 F2 112.9(3) 2_655 . ?
F2 B1 F1 107.73(11) 2_655 . ?
F2 B1 F1 108.83(11) . . ?
F2 B1 F1 108.83(11) 2_655 2_655 ?
F2 B1 F1 107.73(11) . 2_655 ?
F1 B1 F1 110.8(2) . 2_655 ?
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 2.1458(16) . yes
Ag1 N1 2.1458(16) 2_656 ?
O1 N2 1.228(2) . yes
O2 N2 1.228(2) . yes
N1 C1 1.320(3) . yes
N1 C9 1.376(2) . yes
N2 C5 1.468(2) . yes
C1 C2 1.401(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 C9 1.427(2) . ?
C5 C6 1.367(3) . ?
C6 C7 1.405(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(3) . ?
C8 H8 0.9500 . ?
F1 B1 1.381(2) . yes
B1 F2 1.371(2) 2_655 ?
B1 F2 1.371(2) . 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
C9 N1 C1 C2 0.4(3) . . . . ?
Ag1 N1 C1 C2 176.50(14) . . . . ?
N1 C1 C2 C3 0.7(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 178.04(17) . . . . ?
C2 C3 C4 C9 0.3(2) . . . . ?
C3 C4 C5 C6 -178.86(17) . . . . ?
C9 C4 C5 C6 -1.1(2) . . . . ?
C3 C4 C5 N2 1.8(3) . . . . ?
C9 C4 C5 N2 179.55(14) . . . . ?
O1 N2 C5 C6 41.1(2) . . . . ?
O2 N2 C5 C6 -137.96(17) . . . . ?
O1 N2 C5 C4 -139.44(17) . . . . ?
O2 N2 C5 C4 41.5(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
N2 C5 C6 C7 178.47(16) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C1 N1 C9 C8 179.38(16) . . . . ?
Ag1 N1 C9 C8 3.3(2) . . . . ?
C1 N1 C9 C4 -1.1(2) . . . . ?
Ag1 N1 C9 C4 -177.15(12) . . . . ?
C7 C8 C9 N1 177.93(17) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
C3 C4 C9 N1 0.8(2) . . . . ?
C5 C4 C9 N1 -177.21(15) . . . . ?
C3 C4 C9 C8 -179.72(16) . . . . ?
C5 C4 C9 C8 2.3(2) . . . . ?
