Photoactivated antibacterial activity of Fe(III) complexes <i>via</i> singlet oxygen-mediated bacterial membrane lysis.
Singh, Ishwar; Rai, Rohit; Kushwaha, Rajesh; Dhar, Prodyut; Banerjee, Samya; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11174–11181; doi:10.1039/d5dt01300c

data_7718974
_publ_section_title
;
 Photoactivated antibacterial activity of Fe(III) complexes <i>via</i>
 singlet oxygen-mediated bacterial membrane lysis.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11174
_journal_page_last               11181
_journal_paper_doi               10.1039/d5dt01300c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C29 H24 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C29 H24 Cl Fe N4 O6'
_chemical_formula_weight         615.82
_chemical_name_common            Fe3
_chemical_name_systematic        Fe3
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-06-02 deposited with the CCDC.	2025-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6073(2)
_cell_length_b                   11.5933(2)
_cell_length_c                   11.0071(2)
_cell_measurement_reflns_used    7247
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9390
_cell_measurement_theta_min      3.8100
_cell_volume                     1335.28(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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   -118.00 -35.00   0.50    0.50    --  -40.83 172.00-157.00  166
  2  \w    -82.00  -5.00   0.50    0.50    --  -40.83 115.00  60.00  154
  3  \w   -112.00 -43.00   0.50    0.50    --  -40.83-172.00-170.00  138
  4  \w     57.00 118.00   0.50    0.50    --   40.83-172.00-170.00  122
  5  \w    -84.00 -18.00   0.50    2.01    --  -82.50 115.00  60.00  132
  6  \w   -147.00 -79.00   0.50    2.01    --  -82.50-115.00 -29.00  136
  7  \w   -121.00 -35.00   0.50    2.01    --  -82.50 172.00-157.00  172
  8  \w   -121.00 -35.00   0.50    2.01    --  -82.50 172.00-157.00  172
  9  \w     57.00 146.00   0.50    2.01    --   96.04-172.00-170.00  178
 10  \w     32.00 110.00   0.50    2.01    --   96.04-115.00 -29.00  156
 11  \w    101.00 161.00   0.50    2.01    --   96.04 115.00  60.00  120
 12  \w     65.00 149.00   0.50    2.01    --   96.04 172.00-157.00  168
 13  \w    -48.00  26.00   0.50    0.50    --  -40.83  43.00  60.00  148
 14  \w    -28.00  31.00   0.50    0.50    --  -40.83  21.00-180.00  118
 15  \w   -107.00 -24.00   0.50    0.50    --  -40.83 -43.00 -30.00  166
 16  \w   -107.00 -24.00   0.50    0.50    --  -40.83 -43.00 -30.00  166
 17  \w    -35.00  24.00   0.50    0.50    --   40.83 -11.00 -30.00  118
 18  \w     27.00  82.00   0.50    0.50    --   40.83-115.00 -29.00  110
 19  \w     21.00 108.00   0.50    0.50    --   40.83  54.00  60.00  174
 20  \w     21.00 108.00   0.50    0.50    --   40.83  54.00  60.00  174
 21  \w    -27.00  37.00   0.50    0.50    --   40.83 -32.00  30.00  128
 22  \w   -150.00 -66.00   0.50    2.01    --  -82.50 -42.00   0.00  168
 23  \w     81.00 166.00   0.50    2.01    --   96.04  25.00-120.00  170
 24  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00 150.00   56
 25  \w     99.00 160.00   0.50    2.01    --   96.04 117.00-150.00  122
 26  \w     26.00 127.00   0.50    2.01    --   96.04 -87.00 -30.00  202
 27  \w     28.00  68.00   0.50    2.01    --   96.04 -59.00   0.00   80
 28  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00-180.00   56
 29  \w     28.00  83.00   0.50    2.01    --   96.04 -68.00 -30.00  110
 30  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00   0.00   56
 31  \w    105.00 170.00   0.50    2.01    --   96.04  96.00  90.00  130
 32  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00 120.00   56
 33  \w     82.00 164.00   0.50    2.01    --   96.04  33.00 -30.00  164
 34  \w     23.00 106.00   0.50    2.01    --   96.04 -96.00 120.00  166
 35  \w    105.00 170.00   0.50    2.01    --   96.04  96.00   0.00  130
 36  \w    105.00 170.00   0.50    2.01    --   96.04  96.00   0.00  130
 37  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00  30.00   56
 38  \w     28.00  68.00   0.50    2.01    --   96.04 -59.00  30.00   80
 39  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00 -30.00   56
 40  \w     81.00 166.00   0.50    2.01    --   96.04  25.00-120.00  170
 41  \w     29.00  57.00   0.50    2.01    --   96.04 -50.00  90.00   56
 42  \w   -108.00 -17.00   0.50    0.50    --  -40.83 -65.00 150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0419609000
_diffrn_orient_matrix_UB_12      0.1262229000
_diffrn_orient_matrix_UB_13      -0.0115373000
_diffrn_orient_matrix_UB_21      -0.0740292000
_diffrn_orient_matrix_UB_22      0.0349415000
_diffrn_orient_matrix_UB_23      0.1035931000
_diffrn_orient_matrix_UB_31      0.1201655000
_diffrn_orient_matrix_UB_32      -0.0224395000
_diffrn_orient_matrix_UB_33      0.0962150000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12851
_diffrn_reflns_point_group_measured_fraction_full 0.713
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.164
_diffrn_reflns_theta_min         3.813
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method NA
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.427
_reflns_Friedel_fraction_full    0.429
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                3152
_reflns_number_total             3455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01300c2.cif
_cod_data_source_block           Fe3
_cod_depositor_comments          'Adding full bibliography for 7718974.cif.'
_cod_database_code               7718974
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Fe O N C H Cl'
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.843
_diffrn_oxdiff_digest_od_ed
;

;
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00P(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015)
;
_shelx_res_checksum              98200
_shelx_hkl_checksum              44649
_olex2_exptl_crystal_mounting_method NA
_olex2_submission_original_sample_id Fe3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.647