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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/7/71/69/7716984.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_7716984
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         'C21 H17 Ag F3 N5 O2'
_chemical_formula_sum            'C21 H17 Ag F3 N5 O2'
_chemical_formula_weight         536.27
_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-2014/7
_audit_update_record
;
2024-08-01 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.528(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.799(5)
_cell_length_b                   12.7842(17)
_cell_length_c                   15.510(4)
_cell_measurement_reflns_used    8870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.63
_cell_volume                     4313.0(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            86714
_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         25.694
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.7193
_exptl_absorpt_correction_T_min  0.4560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0280
_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)+(0.0335P)²+5.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3638
_reflns_number_total             4112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02201g1.cif
_cod_data_source_block           shelx_1
_cod_depositor_comments
'Adding full bibliography for 7716984--7716985.cif.'
_cod_original_cell_volume        4313.0(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716984
_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.
;
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
Ag Ag 0.45723(2) 0.32944(2) 0.34720(2) 0.06345(9) Uani 1 1 d . . . . .
N1 N 0.41394(8) 0.48074(14) 0.35336(14) 0.0457(4) Uani 1 1 d . . . . .
N2 N 0.45088(8) 0.57082(13) 0.38167(14) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.52431(8) 0.46974(15) 0.37592(13) 0.0441(4) Uani 1 1 d . . . . .
N5 N 0.39316(8) 0.01448(14) 0.25764(14) 0.0440(4) Uani 1 1 d . . . . .
N4 N 0.44064(9) 0.16580(14) 0.31461(16) 0.0481(4) Uani 1 1 d . . . . .
O1 O 0.44733(8) 0.74503(13) 0.42583(16) 0.0651(5) Uani 1 1 d . . . . .
O2 O 0.27006(8) 0.62134(18) 0.36780(17) 0.0773(6) Uani 1 1 d . . . . .
F1 F 0.33270(10) 0.84695(14) 0.37176(16) 0.0873(5) Uani 1 1 d . . . . .
F2 F 0.37994(9) 0.78533(14) 0.52558(13) 0.0813(5) Uani 1 1 d . . . . .
F3 F 0.28155(10) 0.80704(17) 0.4389(2) 0.1024(7) Uani 1 1 d . . . . .
C1 C 0.42292(10) 0.65759(16) 0.39848(17) 0.0442(5) Uani 1 1 d . . . . .
C2 C 0.36477(9) 0.61541(17) 0.37745(15) 0.0437(5) Uani 1 1 d . . . . .
C3 C 0.36380(10) 0.50784(18) 0.35054(16) 0.0453(5) Uani 1 1 d . . . . .
C4 C 0.31465(12) 0.4265(2) 0.3209(2) 0.0652(7) Uani 1 1 d . . . . .
H4A H 0.3263 0.3625 0.3033 0.098 Uiso 1 1 calc R U . . .
H4B H 0.2765 0.4509 0.2631 0.098 Uiso 1 1 calc R U . . .
H4C H 0.3099 0.4143 0.3773 0.098 Uiso 1 1 calc R U . . .
C5 C 0.31865(11) 0.66321(19) 0.38868(18) 0.0517(6) Uani 1 1 d . . . . .
C6 C 0.32866(13) 0.7769(2) 0.4318(2) 0.0618(6) Uani 1 1 d . . . . .
C7 C 0.50687(9) 0.56540(17) 0.38568(15) 0.0421(5) Uani 1 1 d . . . . .
C8 C 0.54144(12) 0.6555(2) 0.3980(2) 0.0592(6) Uani 1 1 d . . . . .
H8 H 0.5289 0.7211 0.4059 0.071 Uiso 1 1 calc R U . . .
C9 C 0.59482(12) 0.6436(2) 0.3980(2) 0.0671(7) Uani 1 1 d . . . . .
H9 H 0.6187 0.7017 0.4062 0.081 Uiso 1 1 calc R U . . .
C10 C 0.61263(11) 0.5456(2) 0.38595(19) 0.0613(7) Uani 1 1 d . . . . .
H10 H 0.6479 0.5369 0.3844 0.074 Uiso 1 1 calc R U . . .
C11 C 0.57678(11) 0.4612(2) 0.37630(17) 0.0527(5) Uani 1 1 d . . . . .
H11 H 0.5892 0.3949 0.3697 0.063 Uiso 1 1 calc R U . . .
C12 C 0.38892(10) 0.11945(17) 0.24456(17) 0.0463(5) Uani 1 1 d . . . . .
H12 H 0.3543 0.1544 0.1933 0.056 Uiso 1 1 calc R U . . .
C14 C 0.47985(11) 0.0862(2) 0.3755(2) 0.0549(6) Uani 1 1 d . . . . .
H14 H 0.5198 0.0955 0.4313 0.066 Uiso 1 1 calc R U . . .
C13 C 0.45103(10) -0.00702(19) 0.34117(19) 0.0536(6) Uani 1 1 d . . . . .
H13 H 0.4671 -0.0726 0.3685 0.064 Uiso 1 1 calc R U . . .
C15 C 0.34482(11) -0.06206(19) 0.19383(19) 0.0543(6) Uani 1 1 d . . . . .
H15A H 0.3062 -0.0373 0.1828 0.065 Uiso 1 1 calc R U . . .
H15B H 0.3546 -0.1277 0.2307 0.065 Uiso 1 1 calc R U . . .
C16 C 0.33652(9) -0.08207(15) 0.09040(17) 0.0418(5) Uani 1 1 d . . . . .
C17 C 0.28042(11) -0.1182(3) 0.0103(2) 0.0675(7) Uani 1 1 d . . . . .
H17 H 0.2481 -0.1274 0.0200 0.081 Uiso 1 1 calc R U . . .
C18 C 0.27148(14) -0.1410(3) -0.0844(2) 0.0837(9) Uani 1 1 d . . . . .
H18 H 0.2335 -0.1653 -0.1372 0.100 Uiso 1 1 calc R U . . .
C19 C 0.31823(15) -0.1280(2) -0.1006(2) 0.0695(7) Uani 1 1 d . . . . .
H19 H 0.3120 -0.1425 -0.1643 0.083 Uiso 1 1 calc R U . . .
C20 C 0.37430(15) -0.0934(2) -0.0221(2) 0.0712(8) Uani 1 1 d . . . . .
H20 H 0.4064 -0.0855 -0.0324 0.085 Uiso 1 1 calc R U . . .
C21 C 0.38376(12) -0.0699(2) 0.0735(2) 0.0618(7) Uani 1 1 d . . . . .
H21 H 0.4220 -0.0459 0.1260 0.074 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 143.64(7) . . ?
N4 Ag N3 145.05(7) . . ?
N1 Ag N3 70.79(6) . . ?
C3 N1 N2 106.48(17) . . ?
C3 N1 Ag 136.25(14) . . ?
N2 N1 Ag 116.52(13) . . ?
N1 N2 C7 118.59(17) . . ?
N1 N2 C1 111.76(16) . . ?
C7 N2 C1 129.60(17) . . ?
C7 N3 C11 117.95(19) . . ?
C7 N3 Ag 117.27(13) . . ?
C11 N3 Ag 124.63(16) . . ?
C12 N5 C13 107.34(19) . . ?
C12 N5 C15 126.0(2) . . ?
C13 N5 C15 126.7(2) . . ?
C12 N4 C14 105.95(19) . . ?
C12 N4 Ag 128.06(16) . . ?
C14 N4 Ag 125.18(16) . . ?
O1 C1 N2 123.5(2) . . ?
O1 C1 C2 133.0(2) . . ?
N2 C1 C2 103.48(17) . . ?
C5 C2 C3 124.1(2) . . ?
C5 C2 C1 129.7(2) . . ?
C3 C2 C1 105.96(19) . . ?
N1 C3 C2 112.31(18) . . ?
N1 C3 C4 118.6(2) . . ?
C2 C3 C4 129.1(2) . . ?
O2 C5 C2 125.2(2) . . ?
O2 C5 C6 115.2(2) . . ?
C2 C5 C6 119.6(2) . . ?
F3 C6 F1 106.2(2) . . ?
F3 C6 F2 107.3(2) . . ?
F1 C6 F2 107.5(2) . . ?
F3 C6 C5 110.8(2) . . ?
F1 C6 C5 112.5(2) . . ?
F2 C6 C5 112.2(2) . . ?
N3 C7 C8 122.5(2) . . ?
N3 C7 N2 115.92(18) . . ?
C8 C7 N2 121.6(2) . . ?
C9 C8 C7 117.8(2) . . ?
C10 C9 C8 120.2(2) . . ?
C11 C10 C9 118.2(2) . . ?
N3 C11 C10 123.3(2) . . ?
N4 C12 N5 110.9(2) . . ?
C13 C14 N4 109.5(2) . . ?
C14 C13 N5 106.4(2) . . ?
N5 C15 C16 114.14(18) . . ?
C17 C16 C21 117.9(2) . . ?
C17 C16 C15 119.3(2) . . ?
C21 C16 C15 122.7(2) . . ?
C16 C17 C18 121.2(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 119.3(3) . . ?
C19 C20 C21 120.7(3) . . ?
C16 C21 C20 120.4(2) . . ?
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 2.1406(18) . ?
Ag N1 2.2612(19) . ?
Ag N3 2.3624(18) . ?
N1 C3 1.317(3) . ?
N1 N2 1.406(2) . ?
N2 C7 1.414(3) . ?
N2 C1 1.422(3) . ?
N3 C7 1.339(3) . ?
N3 C11 1.355(3) . ?
N5 C12 1.353(3) . ?
N5 C13 1.380(3) . ?
N5 C15 1.471(3) . ?
N4 C12 1.324(3) . ?
N4 C14 1.387(3) . ?
O1 C1 1.241(3) . ?
O2 C5 1.235(3) . ?
F1 C6 1.336(3) . ?
F2 C6 1.345(3) . ?
F3 C6 1.335(3) . ?
C1 C2 1.457(3) . ?
C2 C5 1.429(3) . ?
C2 C3 1.433(3) . ?
C3 C4 1.508(3) . ?
C5 C6 1.562(4) . ?
C7 C8 1.406(3) . ?
C8 C9 1.385(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.376(4) . ?
C14 C13 1.353(4) . ?
C15 C16 1.522(3) . ?
C16 C17 1.385(3) . ?
C16 C21 1.386(3) . ?
C17 C18 1.390(4) . ?
C18 C19 1.367(4) . ?
C19 C20 1.370(4) . ?
C20 C21 1.399(4) . ?
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 2.31 2.918(3) 123.0 .
C13 H13 O1 0.93 2.64 3.452(3) 146.1 1_545
C15 H15A O2 0.97 2.63 3.485(3) 146.7 4_545
C15 H15B F1 0.97 2.56 3.162(3) 120.5 1_545
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 -176.87(18) . . . . ?
Ag N1 N2 C7 11.5(2) . . . . ?
C3 N1 N2 C1 0.8(2) . . . . ?
Ag N1 N2 C1 -170.91(13) . . . . ?
N1 N2 C1 O1 178.7(2) . . . . ?
C7 N2 C1 O1 -4.0(4) . . . . ?
N1 N2 C1 C2 -0.6(2) . . . . ?
C7 N2 C1 C2 176.7(2) . . . . ?
O1 C1 C2 C5 -4.4(4) . . . . ?
N2 C1 C2 C5 174.8(2) . . . . ?
O1 C1 C2 C3 -179.0(3) . . . . ?
N2 C1 C2 C3 0.2(2) . . . . ?
N2 N1 C3 C2 -0.6(2) . . . . ?
Ag N1 C3 C2 168.56(16) . . . . ?
N2 N1 C3 C4 179.3(2) . . . . ?
Ag N1 C3 C4 -11.5(3) . . . . ?
C5 C2 C3 N1 -174.7(2) . . . . ?
C1 C2 C3 N1 0.3(2) . . . . ?
C5 C2 C3 C4 5.3(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C3 C2 C5 O2 -7.0(4) . . . . ?
C1 C2 C5 O2 179.3(2) . . . . ?
C3 C2 C5 C6 172.2(2) . . . . ?
C1 C2 C5 C6 -1.6(4) . . . . ?
O2 C5 C6 F3 0.7(3) . . . . ?
C2 C5 C6 F3 -178.6(2) . . . . ?
O2 C5 C6 F1 -118.1(3) . . . . ?
C2 C5 C6 F1 62.7(3) . . . . ?
O2 C5 C6 F2 120.6(3) . . . . ?
C2 C5 C6 F2 -58.6(3) . . . . ?
C11 N3 C7 C8 -1.2(3) . . . . ?
Ag N3 C7 C8 -176.85(18) . . . . ?
C11 N3 C7 N2 178.10(18) . . . . ?
Ag N3 C7 N2 2.4(2) . . . . ?
N1 N2 C7 N3 -9.1(3) . . . . ?
C1 N2 C7 N3 173.7(2) . . . . ?
N1 N2 C7 C8 170.2(2) . . . . ?
C1 N2 C7 C8 -7.0(3) . . . . ?
N3 C7 C8 C9 1.2(4) . . . . ?
N2 C7 C8 C9 -178.1(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C7 N3 C11 C10 -0.1(3) . . . . ?
Ag N3 C11 C10 175.17(18) . . . . ?
C9 C10 C11 N3 1.4(4) . . . . ?
C14 N4 C12 N5 0.0(3) . . . . ?
Ag N4 C12 N5 -170.01(15) . . . . ?
C13 N5 C12 N4 0.1(3) . . . . ?
C15 N5 C12 N4 -179.58(19) . . . . ?
C12 N4 C14 C13 -0.1(3) . . . . ?
Ag N4 C14 C13 170.27(17) . . . . ?
N4 C14 C13 N5 0.2(3) . . . . ?
C12 N5 C13 C14 -0.2(3) . . . . ?
C15 N5 C13 C14 179.5(2) . . . . ?
C12 N5 C15 C16 75.4(3) . . . . ?
C13 N5 C15 C16 -104.2(3) . . . . ?
N5 C15 C16 C17 -155.5(2) . . . . ?
N5 C15 C16 C21 27.3(3) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C15 C16 C21 C20 177.4(3) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
