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#$Date: 2024-10-06 11:10:20 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716985.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_7716985
loop_
_publ_author_name
'Scarpelli, Francesca'
'Crispini, Alessandra'
'Aiello, Iolinda'
'Godbert, Nicolas'
'Marchetti, Fabio'
'Xhafa, Sonila'
'De Filpo, Giovanni'
'Baratta, Mariafrancesca'
'Berardi, Riccardo'
'Alfano, Pasquale'
'Giorno, Eugenia'
_publ_section_title
;
 Bioactive Ag(i) coordination complexes as dopants for castor oil
 plasticized ethylcellulose films
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              15992
_journal_page_last               16004
_journal_paper_doi               10.1039/D4DT02201G
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H19 Ag F3 N5 O2'
_chemical_formula_sum            'C18 H19 Ag F3 N5 O2'
_chemical_formula_weight         502.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-01 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.268(6)
_cell_angle_beta                 91.117(6)
_cell_angle_gamma                102.264(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7583(10)
_cell_length_b                   11.6991(15)
_cell_length_c                   11.9243(15)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.20
_cell_volume                     1022.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.694
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0320
_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)+(0.0409P)²+0.5145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3089
_reflns_number_total             4031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02201g1.cif
_cod_data_source_block           shelx_2
_cod_depositor_comments
'Adding full bibliography for 7716984--7716985.cif.'
_cod_database_code               7716985
_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_min   0.812
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ag Ag 0.57275(3) 0.38663(2) 0.92166(2) 0.06706(12) Uani 1 1 d . . . . .
N1 N 0.7215(3) 0.5253(2) 0.84372(19) 0.0496(6) Uani 1 1 d . . . . .
N2 N 0.8657(3) 0.6088(2) 0.91104(18) 0.0457(5) Uani 1 1 d . . . . .
N3 N 0.7728(3) 0.5373(2) 1.06970(19) 0.0516(6) Uani 1 1 d . . . . .
N4 N 0.4338(3) 0.2224(2) 0.9550(3) 0.0649(7) Uani 1 1 d . . . . .
N5 N 0.3484(5) 0.0906(3) 1.0566(3) 0.0826(9) Uani 1 1 d . . . . .
O1 O 1.1084(3) 0.7530(2) 0.88337(18) 0.0672(6) Uani 1 1 d . . . . .
O2 O 0.8527(4) 0.6146(3) 0.5299(2) 0.1002(10) Uani 1 1 d . . . . .
F1 F 1.1519(3) 0.7507(3) 0.51619(18) 0.1137(9) Uani 1 1 d . . . . .
F2 F 1.2545(3) 0.7004(2) 0.6606(2) 0.0974(7) Uani 1 1 d . . . . .
F3 F 1.1298(3) 0.8524(2) 0.6885(2) 0.0964(7) Uani 1 1 d . . . . .
C1 C 0.9734(4) 0.6745(3) 0.8436(2) 0.0491(7) Uani 1 1 d . . . . .
C2 C 0.8855(4) 0.6271(3) 0.7293(2) 0.0510(7) Uani 1 1 d . . . . .
C3 C 0.7344(4) 0.5374(3) 0.7371(2) 0.0508(7) Uani 1 1 d . . . . .
C4 C 0.5997(5) 0.4588(4) 0.6431(3) 0.0754(10) Uani 1 1 d . . . . .
H4A H 0.5246 0.3979 0.6722 0.113 Uiso 1 1 calc R U . . .
H4B H 0.6584 0.4207 0.5790 0.113 Uiso 1 1 calc R U . . .
H4C H 0.5295 0.5074 0.6176 0.113 Uiso 1 1 calc R U . . .
C5 C 0.9384(5) 0.6542(3) 0.6230(3) 0.0642(8) Uani 1 1 d . . . . .
C6 C 1.1203(5) 0.7414(4) 0.6235(3) 0.0766(10) Uani 1 1 d . . . . .
C7 C 0.8907(4) 0.6152(2) 1.0296(2) 0.0447(6) Uani 1 1 d . . . . .
C8 C 1.0303(4) 0.6973(3) 1.0996(2) 0.0595(8) Uani 1 1 d . . . . .
H8 H 1.1123 0.7502 1.0697 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0431(5) 0.6977(3) 1.2155(3) 0.0707(9) Uani 1 1 d . . . . .
H9 H 1.1354 0.7516 1.2648 0.085 Uiso 1 1 calc R U . . .
C10 C 0.9211(5) 0.6193(3) 1.2587(3) 0.0681(9) Uani 1 1 d . . . . .
H10 H 0.9275 0.6199 1.3368 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7906(4) 0.5407(3) 1.1829(3) 0.0610(8) Uani 1 1 d . . . . .
H11 H 0.7089 0.4861 1.2110 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2980(5) 0.1311(3) 0.8939(4) 0.0927(13) Uani 1 1 d . . . . .
H12 H 0.2481 0.1265 0.8209 0.111 Uiso 1 1 calc R U . . .
C13 C 0.2487(5) 0.0504(4) 0.9552(5) 0.0980(14) Uani 1 1 d . . . . .
H13 H 0.1616 -0.0206 0.9323 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4598(5) 0.1942(3) 1.0524(3) 0.0746(10) Uani 1 1 d . . . . .
H14 H 0.5450 0.2400 1.1114 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3423(11) 0.0334(5) 1.1533(6) 0.159(3) Uani 1 1 d . . . . .
H15A H 0.2499 -0.0401 1.1320 0.190 Uiso 1 1 calc R U . . .
H15B H 0.4533 0.0089 1.1590 0.190 Uiso 1 1 calc R U . . .
C16 C 0.3147(8) 0.0958(5) 1.2625(5) 0.1178(17) Uani 1 1 d . . . . .
H16A H 0.2032 0.1197 1.2568 0.141 Uiso 1 1 calc R U . . .
H16B H 0.4064 0.1697 1.2834 0.141 Uiso 1 1 calc R U . . .
C17 C 0.3099(9) 0.0387(5) 1.3615(6) 0.1309(19) Uani 1 1 d . . . . .
H17A H 0.2112 -0.0311 1.3431 0.157 Uiso 1 1 calc R U . . .
H17B H 0.4164 0.0077 1.3618 0.157 Uiso 1 1 calc R U . . .
C18 C 0.2965(15) 0.1026(8) 1.4758(7) 0.243(5) Uani 1 1 d . . . . .
H18A H 0.3846 0.1771 1.4949 0.364 Uiso 1 1 calc R U . . .
H18B H 0.3147 0.0546 1.5279 0.364 Uiso 1 1 calc R U . . .
H18C H 0.1810 0.1198 1.4830 0.364 Uiso 1 1 calc R U . . .
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'
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
N4 Ag N1 165.28(10) . . ?
N4 Ag N3 120.85(10) . . ?
N1 Ag N3 70.95(8) . . ?
N4 Ag Ag 109.44(8) . 2_667 ?
N1 Ag Ag 83.60(6) . 2_667 ?
N3 Ag Ag 61.36(6) . 2_667 ?
C3 N1 N2 106.4(2) . . ?
C3 N1 Ag 134.60(19) . . ?
N2 N1 Ag 117.27(15) . . ?
N1 N2 C7 119.8(2) . . ?
N1 N2 C1 111.7(2) . . ?
C7 N2 C1 128.5(2) . . ?
C7 N3 C11 117.9(3) . . ?
C7 N3 Ag 114.49(17) . . ?
C11 N3 Ag 127.0(2) . . ?
C14 N4 C12 104.8(3) . . ?
C14 N4 Ag 122.4(2) . . ?
C12 N4 Ag 132.6(3) . . ?
C14 N5 C13 106.6(3) . . ?
C14 N5 C15 125.6(5) . . ?
C13 N5 C15 127.8(4) . . ?
O1 C1 N2 123.7(2) . . ?
O1 C1 C2 132.9(3) . . ?
N2 C1 C2 103.4(2) . . ?
C3 C2 C5 123.8(3) . . ?
C3 C2 C1 107.0(2) . . ?
C5 C2 C1 129.1(3) . . ?
N1 C3 C2 111.6(2) . . ?
N1 C3 C4 119.5(3) . . ?
C2 C3 C4 128.9(3) . . ?
O2 C5 C2 125.5(3) . . ?
O2 C5 C6 115.9(3) . . ?
C2 C5 C6 118.7(3) . . ?
F3 C6 F1 107.0(3) . . ?
F3 C6 F2 108.0(3) . . ?
F1 C6 F2 106.2(3) . . ?
F3 C6 C5 113.2(3) . . ?
F1 C6 C5 110.3(3) . . ?
F2 C6 C5 111.8(3) . . ?
N3 C7 C8 122.5(2) . . ?
N3 C7 N2 115.8(2) . . ?
C8 C7 N2 121.7(2) . . ?
C9 C8 C7 117.5(3) . . ?
C10 C9 C8 120.7(3) . . ?
C11 C10 C9 117.4(3) . . ?
N3 C11 C10 123.9(3) . . ?
C13 C12 N4 109.6(4) . . ?
C12 C13 N5 107.3(3) . . ?
N4 C14 N5 111.6(4) . . ?
C16 C15 N5 120.2(4) . . ?
C15 C16 C17 120.5(5) . . ?
C18 C17 C16 122.2(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
Ag N4 2.127(3) . ?
Ag N1 2.195(2) . ?
Ag N3 2.414(2) . ?
Ag Ag 3.2732(6) 2_667 ?
N1 C3 1.317(3) . ?
N1 N2 1.402(3) . ?
N2 C7 1.404(3) . ?
N2 C1 1.412(3) . ?
N3 C7 1.332(3) . ?
N3 C11 1.344(4) . ?
N4 C14 1.307(5) . ?
N4 C12 1.375(4) . ?
N5 C14 1.344(4) . ?
N5 C13 1.345(6) . ?
N5 C15 1.466(6) . ?
O1 C1 1.234(3) . ?
O2 C5 1.216(4) . ?
F1 C6 1.334(4) . ?
F2 C6 1.344(5) . ?
F3 C6 1.324(5) . ?
C1 C2 1.436(4) . ?
C2 C3 1.419(4) . ?
C2 C5 1.427(4) . ?
C3 C4 1.495(4) . ?
C5 C6 1.555(5) . ?
C7 C8 1.386(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.373(5) . ?
C10 C11 1.359(5) . ?
C12 C13 1.331(6) . ?
C15 C16 1.372(7) . ?
C16 C17 1.491(7) . ?
C17 C18 1.401(9) . ?
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
C8 H8 O1 0.93 2.23 2.856(4) 124.0 .
C10 H10 O2 0.93 2.40 3.299(4) 163.2 1_556
C13 H13 O1 0.93 2.51 3.303(5) 143.7 1_445
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
C3 N1 N2 C7 -178.4(2) . . . . ?
Ag N1 N2 C7 -11.3(3) . . . . ?
C3 N1 N2 C1 -0.6(3) . . . . ?
Ag N1 N2 C1 166.46(18) . . . . ?
N1 N2 C1 O1 -179.9(3) . . . . ?
C7 N2 C1 O1 -2.3(5) . . . . ?
N1 N2 C1 C2 0.6(3) . . . . ?
C7 N2 C1 C2 178.1(3) . . . . ?
O1 C1 C2 C3 -179.8(3) . . . . ?
N2 C1 C2 C3 -0.3(3) . . . . ?
O1 C1 C2 C5 4.3(6) . . . . ?
N2 C1 C2 C5 -176.2(3) . . . . ?
N2 N1 C3 C2 0.4(3) . . . . ?
Ag N1 C3 C2 -163.4(2) . . . . ?
N2 N1 C3 C4 179.3(3) . . . . ?
Ag N1 C3 C4 15.5(5) . . . . ?
C5 C2 C3 N1 176.1(3) . . . . ?
C1 C2 C3 N1 -0.1(4) . . . . ?
C5 C2 C3 C4 -2.7(5) . . . . ?
C1 C2 C3 C4 -178.8(3) . . . . ?
C3 C2 C5 O2 8.5(6) . . . . ?
C1 C2 C5 O2 -176.3(4) . . . . ?
C3 C2 C5 C6 -171.5(3) . . . . ?
C1 C2 C5 C6 3.7(5) . . . . ?
O2 C5 C6 F3 116.2(4) . . . . ?
C2 C5 C6 F3 -63.8(4) . . . . ?
O2 C5 C6 F1 -3.6(5) . . . . ?
C2 C5 C6 F1 176.4(3) . . . . ?
O2 C5 C6 F2 -121.5(4) . . . . ?
C2 C5 C6 F2 58.5(4) . . . . ?
C11 N3 C7 C8 0.8(4) . . . . ?
Ag N3 C7 C8 -171.2(2) . . . . ?
C11 N3 C7 N2 -179.5(3) . . . . ?
Ag N3 C7 N2 8.5(3) . . . . ?
N1 N2 C7 N3 1.0(4) . . . . ?
C1 N2 C7 N3 -176.3(3) . . . . ?
N1 N2 C7 C8 -179.2(3) . . . . ?
C1 N2 C7 C8 3.4(4) . . . . ?
N3 C7 C8 C9 -0.9(5) . . . . ?
N2 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C7 N3 C11 C10 0.4(5) . . . . ?
Ag N3 C11 C10 171.2(3) . . . . ?
C9 C10 C11 N3 -1.4(5) . . . . ?
C14 N4 C12 C13 -1.0(5) . . . . ?
Ag N4 C12 C13 -176.0(3) . . . . ?
N4 C12 C13 N5 1.7(5) . . . . ?
C14 N5 C13 C12 -1.7(5) . . . . ?
C15 N5 C13 C12 179.5(4) . . . . ?
C12 N4 C14 N5 -0.1(4) . . . . ?
Ag N4 C14 N5 175.6(2) . . . . ?
C13 N5 C14 N4 1.1(5) . . . . ?
C15 N5 C14 N4 180.0(4) . . . . ?
C14 N5 C15 C16 57.6(9) . . . . ?
C13 N5 C15 C16 -123.8(7) . . . . ?
N5 C15 C16 C17 -179.5(6) . . . . ?
C15 C16 C17 C18 174.7(9) . . . . ?
