Novel Ru(II)-Photo-antibiotics for Development of Infection-Resistant Mask Coatings
Mandal, Arif Ali; Kumar, Saurav; Singh, Srijan; Mandal, Apurba; Banerjee, Samya; Dhar, Prodyut; Chemical Communications  (2026) –; doi:10.1039/D5CC06235G

data_7135311
_publ_section_title
;
 Novel Ru(II)-Photo-antibiotics for Development of Infection-Resistant
 Mask Coatings
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06235G
_journal_year                    2026
_chemical_formula_moiety         'C44 H28 F6 N6 Ru, 4(F3 P0.5)'
_chemical_formula_sum            'C44 H28 F18 N6 P2 Ru'
_chemical_formula_weight         1145.73
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-10-30 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.4600(10)
_cell_angle_beta                 80.5550(10)
_cell_angle_gamma                74.9090(10)
_cell_formula_units_Z            2
_cell_length_a                   9.00510(10)
_cell_length_b                   11.4959(2)
_cell_length_c                   22.2845(3)
_cell_measurement_reflns_used    27604
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9640
_cell_measurement_theta_min      3.9590
_cell_volume                     2196.74(6)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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    -77.00   8.00   0.50    0.59    --  -40.83 103.00 -97.00  170
  2  \w     14.00  78.00   0.50    0.59    --   40.83-103.00 159.00  128
  3  \w   -153.00 -83.00   0.50    2.34    --  -82.50-103.00 159.00  140
  4  \w    -82.00 -12.00   0.50    2.34    --  -82.50 103.00 -97.00  140
  5  \w     25.00 108.00   0.50    2.34    --   96.04-103.00 159.00  166
  6  \w    105.00 167.00   0.50    2.34    --   96.04 103.00 -97.00  124
  7  \w    -48.00  26.00   0.50    0.59    --  -40.83  43.00 -90.00  148
  8  \w    -28.00  31.00   0.50    0.59    --  -40.83  21.00 120.00  118
  9  \w    -97.00 -19.00   0.50    0.59    --  -40.83 138.00  30.00  156
 10  \w    -77.00   8.00   0.50    0.59    --  -40.83 103.00 -97.00  170
 11  \w    -97.00 -19.00   0.50    0.59    --  -40.83 138.00  30.00  156
 12  \w    -24.00  35.00   0.50    0.59    --  -40.83  11.00   0.00  118
 13  \w    -24.00  35.00   0.50    0.59    --  -40.83  11.00-120.00  118
 14  \w   -108.00 -21.00   0.50    0.59    --  -40.83 -54.00 120.00  174
 15  \w    -48.00  26.00   0.50    0.59    --  -40.83  43.00  90.00  148
 16  \w    -27.00  37.00   0.50    0.59    --   40.83 -32.00 -90.00  128
 17  \w     13.00  43.00   0.50    0.59    --   40.83  80.00-166.97   60
 18  \w    -27.00  37.00   0.50    0.59    --   40.83 -32.00 -60.00  128
 19  \w     13.00  43.00   0.50    0.59    --   40.83  81.00 -49.76   60
 20  \w     18.00  78.00   0.50    0.59    --   40.83-104.00  90.00  120
 21  \w     28.00 109.00   0.50    0.59    --   40.83  32.00-120.00  162
 22  \w    -25.00  48.00   0.50    0.59    --   40.83 -43.00   0.00  146
 23  \w   -150.00 -69.00   0.50    2.34    --  -82.50 -33.00 -60.00  162
 24  \w    -47.00 -15.00   0.50    2.34    --  -82.50  42.00-150.00   64
 25  \w   -150.00 -69.00   0.50    2.34    --  -82.50 -33.00 -60.00  162
 26  \w    -47.00 -15.00   0.50    2.34    --  -82.50  42.00  30.00   64
 27  \w    -47.00 -15.00   0.50    2.34    --  -82.50  42.00-120.00   64
 28  \w    -47.00 -15.00   0.50    2.34    --  -82.50  42.00 -60.00   64
 29  \w    -47.00 -15.00   0.50    2.34    --  -82.50  42.00 -30.00   64
 30  \w    -84.00 -18.00   0.50    2.34    --  -82.50 117.00 -30.00  132
 31  \w   -156.00 -58.00   0.50    2.34    --  -82.50 -17.00   0.00  196
 32  \w     32.00 110.00   0.50    2.34    --   96.04-117.00  30.00  156
 33  \w     32.00 110.00   0.50    2.34    --   96.04-117.00  30.00  156
 34  \w     27.00 105.00   0.50    2.34    --   96.04 -77.00-120.00  156
 35  \w    105.00 170.00   0.50    2.34    --   96.04  96.00 -30.00  130
 36  \w     44.00 127.00   0.50    2.34    --   96.04-145.00-180.00  166
 37  \w     79.00 162.00   0.50    2.34    --   96.04  42.00 -60.00  166
 38  \w     29.00  57.00   0.50    2.34    --   96.04 -50.00 120.00   56
 39  \w     79.00 162.00   0.50    2.34    --   96.04  42.00  60.00  166
 40  \w     79.00 162.00   0.50    2.34    --   96.04  42.00  60.00  166
 41  \w     79.00 162.00   0.50    2.34    --   96.04  42.00 -60.00  166
 42  \w     29.00  57.00   0.50    2.34    --   96.04 -50.00 -90.00   56
 43  \w     69.00 165.00   0.50    2.34    --   96.04  77.00 -60.00  192
 44  \w     81.00 164.00   0.50    2.34    --   96.04 145.00  90.00  166
 45  \w     74.00 163.00   0.50    2.34    --   96.04  59.00-120.00  178
 46  \w     28.00  83.00   0.50    2.34    --   96.04 -68.00   0.00  110
 47  \w     99.00 160.00   0.50    2.34    --   96.04 117.00 -60.00  122
 48  \w     82.00 164.00   0.50    2.34    --   96.04  33.00  30.00  164
 49  \w     32.00 110.00   0.50    2.34    --   96.04-117.00 -60.00  156
 50  \w     99.00 160.00   0.50    2.34    --   96.04 117.00 -30.00  122
 51  \w     82.00 164.00   0.50    2.34    --   96.04  33.00  30.00  164
 52  \w     81.00 164.00   0.50    2.34    --   96.04 145.00-180.00  166
 53  \w     32.00 110.00   0.50    2.34    --   96.04-117.00 -60.00  156
 54  \w     81.00 164.00   0.50    2.34    --   96.04 145.00-180.00  166
 55  \w     28.00  83.00   0.50    2.34    --   96.04 -68.00-150.00  110
 56  \w     28.00  68.00   0.50    2.34    --   96.04 -59.00  60.00   80
 57  \w     44.00 127.00   0.50    2.34    --   96.04-145.00  90.00  166
 58  \w     28.00  68.00   0.50    2.34    --   96.04 -59.00 -60.00   80
 59  \w     32.00 110.00   0.50    2.34    --   96.04-117.00 -90.00  156
 60  \w     99.00 160.00   0.50    2.34    --   96.04 117.00-120.00  122
 61  \w     28.00  83.00   0.50    2.34    --   96.04 -68.00 -90.00  110
 62  \w     29.00  57.00   0.50    2.34    --   96.04 -50.00  30.00   56
 63  \w     32.00 110.00   0.50    2.34    --   96.04-117.00 150.00  156
 64  \w     26.00 127.00   0.50    2.34    --   96.04 -87.00-180.00  202
 65  \w    105.00 170.00   0.50    2.34    --   96.04  96.00   0.00  130
 66  \w     28.00  68.00   0.50    2.34    --   96.04 -59.00   0.00   80
 67  \w     44.00 127.00   0.50    2.34    --   96.04-145.00 150.00  166
 68  \w     29.00  57.00   0.50    2.34    --   96.04 -50.00 150.00   56
 69  \w   -108.00 -17.00   0.50    0.59    --  -40.83 -65.00   0.00  182
 70  \w   -108.00 -21.00   0.50    0.59    --  -40.83 -54.00-150.00  174
 71  \w   -108.00 -17.00   0.50    0.59    --  -40.83 -65.00 -60.00  182
 72  \w   -109.00 -14.00   0.50    0.59    --  -40.83 -77.00  90.00  190
 73  \w     14.00  43.00   0.50    0.59    --   40.83  78.00-134.12   58
 74  \w     14.00 110.00   0.50    0.59    --   40.83  77.00  60.00  192
 75  \w     12.00  43.00   0.50    0.59    --   40.83  84.00 -91.50   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353789000
_diffrn_orient_matrix_UB_12      -0.0772132000
_diffrn_orient_matrix_UB_13      0.0574260000
_diffrn_orient_matrix_UB_21      -0.0140095000
_diffrn_orient_matrix_UB_22      0.1148116000
_diffrn_orient_matrix_UB_23      0.0349711000
_diffrn_orient_matrix_UB_31      -0.1752318000
_diffrn_orient_matrix_UB_32      0.0113354000
_diffrn_orient_matrix_UB_33      0.0198165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40255
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.138
_diffrn_reflns_theta_min         3.984
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64725
_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 brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0628P)^2^+6.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7219
_reflns_number_total             7924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06235g2.cif
_cod_data_source_block           cf3rucf3_auto
_cod_database_code               7135311
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N F P Ru'
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.456
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Restrained distances
 P2_1-F5_1 = P2_1-F11_1 = P2_1-F23_1 = P2_1-F9_1 = P2_1-F21_1 = P2_1-F19_1
 1.65 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
3. Rigid body (RIGU) restrains
 P2_1, F5_1, F9_1, F11_1, F19_1, F21_1, F23_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C13(H13), C15(H15), C17(H17),
 C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_shelx_res_checksum              81760
_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.727