Bioactive Ag(i) coordination complexes as dopants for castor oil plasticized ethylcellulose films
Scarpelli, Francesca; Crispini, Alessandra; Aiello, Iolinda; Godbert, Nicolas; Marchetti, Fabio; Xhafa, Sonila; De Filpo, Giovanni; Baratta, Mariafrancesca; Berardi, Riccardo; Alfano, Pasquale; Giorno, Eugenia; Dalton Transactions 53 (2024) 15992–16004; doi:10.1039/D4DT02201G

data_7716984
_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/[\s^2^(Fo^2^)+(0.0335P)^2^+5.4097P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              78446