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_7716985
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0409P)^2^+0.5145P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              5848