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_7720094
_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 F6 N4 P S4'
_chemical_formula_sum            'C52 H44 Ag F6 N4 P S4'
_chemical_formula_weight         1105.99
_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
_atom_sites_solution_secondary   geom
_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                   14.1327(2)
_cell_length_b                   22.4083(4)
_cell_length_c                   30.6416(5)
_cell_measurement_reflns_used    15650
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5550
_cell_measurement_theta_min      2.2270
_cell_volume                     9703.9(3)
_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_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -43.00  17.00   0.30   12.50    --  -16.00  77.00  30.00  200
  2  \w    -52.00  86.00   0.30   12.50    --   16.94   0.00-180.00  460
  3  \w    -83.00 -57.80   0.30   12.50    --  -16.00 -57.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Gemini S (Oxford Diffraction)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317864000
_diffrn_orient_matrix_UB_12      0.0214229000
_diffrn_orient_matrix_UB_13      -0.0087258000
_diffrn_orient_matrix_UB_21      0.0278774000
_diffrn_orient_matrix_UB_22      -0.0233000000
_diffrn_orient_matrix_UB_23      -0.0089334000
_diffrn_orient_matrix_UB_31      -0.0270228000
_diffrn_orient_matrix_UB_32      0.0011640000
_diffrn_orient_matrix_UB_33      -0.0194807000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0236
_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       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42730
_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         26.372
_diffrn_reflns_theta_min         2.161
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86561
_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. 

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.644
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.376
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00048(5)
_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   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0416P)^2^+4.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7825
_reflns_number_total             9915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02898a2.cif
_cod_data_source_block           NS23-04_2626_oP_a
_cod_depositor_comments
'Adding full bibliography for 7720093--7720095.cif.'
_cod_database_code               7720094
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.783
_shelx_res_checksum              15111