Silver(I) complexes with <i>N</i>-methylphenothiazine as potential antimicrobial agents with a multi-target mode of action.
Andrejević, Tina P; Branković, Jovica; Ilic-Tomic, Tatjana; Stevanović, Nevena; Pantović, Bojana; Ašanin, Darko P; Nikodinovic-Runic, Jasmina; Petrović, Vladimir P; Marković, Violeta R; Glišić, Biljana Đ; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3460–3474; doi:10.1039/d5dt02898a

data_7720093
_publ_section_title
;
 Silver(I) complexes with <i>N</i>-methylphenothiazine as potential
 antimicrobial agents with a multi-target mode of action.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3460
_journal_page_last               3474
_journal_paper_doi               10.1039/d5dt02898a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C52 H44 Ag N4 S4, F6 Sb'
_chemical_formula_sum            'C52 H44 Ag F6 N4 S4 Sb'
_chemical_formula_weight         1196.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-01-16 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3577(2)
_cell_length_b                   22.6188(3)
_cell_length_c                   30.3788(5)
_cell_measurement_reflns_used    26522
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6650
_cell_measurement_theta_min      2.3310
_cell_volume                     9865.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury CSD (Macrae et al. 2020)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution
; Initial coordinates of all atoms taken from the isostructural compound 
 (C52 H44 Ag N4 S4) +, (F6 P) -
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65568
_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         26.386
_diffrn_reflns_theta_min         2.150
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.630
_exptl_crystal_size_min          0.434
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+7.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8276
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02898a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7720093--7720095.cif.'
_cod_original_cell_volume        9865.6(3)
_cod_database_code               7720093
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.629
_shelx_res_checksum              96960