Light-activated cytotoxicity of dicarbonyl Ru(ii) complexes with a benzimidazole coligand towards breast cancer
Ibrahim, Nourhan M.; Khaled, Rabaa M.; Ragheb, Mohamed A.; Radacki, Krzysztof; Farag, Ahmad M.; Mansour, Ahmed M.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02296B

data_7708568
_publ_section_title
;
 Light-activated cytotoxicity of dicarbonyl Ru(ii) complexes with a
 benzimidazole coligand towards breast cancer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02296B
_journal_year                    2021
_chemical_formula_moiety         'C17 H15 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C17 H15 Cl2 N3 O2 Ru'
_chemical_formula_weight         465.29
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-05-29
_audit_creation_method           'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_audit_update_record
;
2021-05-23 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 101.9067(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.75386(13)
_cell_length_b                   8.76188(7)
_cell_length_c                   15.45738(15)
_cell_measurement_reflns_used    20730
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.1020
_cell_measurement_theta_min      3.9480
_cell_volume                     1822.69(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9817
_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     -8.00  37.00   0.50    0.50    --   47.95 -37.00 -60.00   90
  2  \w     31.00  61.00   0.50    0.50    --   47.95 -97.00 -49.00   60
  3  \w     -1.00  25.00   0.50    0.50    --   47.95 -97.00 -49.00   52
  4  \w    -26.00  28.00   0.50    0.50    --  -47.95  19.00 120.00  108
  5  \w    -40.00  24.00   0.50    0.50    --  -47.95  97.00  58.00  128
  6  \w    -79.00 -46.00   0.50    0.50    --  -47.95  97.00  58.00   66
  7  \w    -21.00  25.00   0.50    0.50    --  -47.95  19.00-120.00   92
  8  \w    -26.00  25.00   0.50    0.50    --  -47.95  19.00-180.00  102
  9  \w   -119.00 -74.00   0.50    0.50    --  -47.95-125.00  30.00   90
 10  \w   -102.00 -74.00   0.50    0.50    --  -47.95-125.00 120.00   56
 11  \w    -40.00 -14.00   0.50    2.00    --  -86.25  45.00  60.00   52
 12  \w    -42.00 -16.00   0.50    2.00    --  -86.25  45.00   0.00   52
 13  \w    -45.00 -18.00   0.50    2.00    --  -86.25  45.00  30.00   54
 14  \w    -47.00 -19.00   0.50    2.00    --  -86.25  45.00  90.00   56
 15  \w    -40.00 -15.00   0.50    2.00    --  -86.25  45.00 150.00   50
 16  \w    -51.00 -26.00   0.50    2.00    --  -86.25  45.00 -60.00   50
 17  \w    -74.00 -15.00   0.50    2.00    --  -86.25  97.00  58.00  118
 18  \w   -101.00 -76.00   0.50    2.00    --  -86.25 -61.00   0.00   50
 19  \w   -102.00 -63.00   0.50    2.00    --  -86.25 -77.00   0.00   78
 20  \w   -149.00-114.00   0.50    2.00    --  -86.25 -30.00 -30.00   70
 21  \w   -157.00-132.00   0.50    2.00    --  -86.25 -77.00   0.00   50
 22  \w   -139.00-114.00   0.50    2.00    --  -86.25 -97.00 -49.00   50
 23  \w   -153.00 -73.00   0.50    2.00    --  -86.25 -30.00-150.00  160
 24  \w     37.00  68.00   0.50    2.00    --  107.75 -61.00-180.00   62
 25  \w     37.00 111.00   0.50    2.00    --  107.75-125.00 -90.00  148
 26  \w     87.00 112.00   0.50    2.00    --  107.75-125.00   0.00   50
 27  \w     68.00  94.00   0.50    2.00    --  107.75 -94.00  60.00   52
 28  \w     75.00 111.00   0.50    2.00    --  107.75-125.00  60.00   72
 29  \w     69.00 106.00   0.50    2.00    --  107.75 -94.00 150.00   74
 30  \w     36.00 107.00   0.50    2.00    --  107.75-125.00 150.00  142
 31  \w     38.00  88.00   0.50    2.00    --  107.75-125.00  30.00  100
 32  \w     36.00 112.00   0.50    2.00    --  107.75-125.00 -60.00  152
 33  \w     44.00  69.00   0.50    2.00    --  107.75 -61.00 -60.00   50
 34  \w     40.00  70.00   0.50    2.00    --  107.75 -77.00   0.00   60
 35  \w     39.00  65.00   0.50    2.00    --  107.75 -61.00  30.00   52
 36  \w     45.00  70.00   0.50    2.00    --  107.75 -61.00  90.00   50
 37  \w     36.00  70.00   0.50    2.00    --  107.75 -61.00 150.00   68
 38  \w     35.00  67.00   0.50    2.00    --  107.75 -61.00  60.00   64
 39  \w     38.00  65.00   0.50    2.00    --  107.75 -77.00  30.00   54
 40  \w     36.00  61.00   0.50    2.00    --  107.75-125.00   0.00   50
 41  \w     36.00  65.00   0.50    2.00    --  107.75-125.00  60.00   58
 42  \w     41.00  85.00   0.50    2.00    --  107.75 -97.00 -49.00   88
 43  \w     46.00 112.00   0.50    2.00    --  107.75-125.00-180.00  132
 44  \w     96.00 145.00   0.50    2.00    --  107.75  30.00-150.00   98
 45  \w    100.00 178.00   0.50    2.00    --  107.75  45.00-120.00  156
 46  \w    144.00 178.00   0.50    2.00    --  107.75  45.00 -60.00   68
 47  \w    111.00 157.00   0.50    2.00    --  107.75  97.00  58.00   92
 48  \w    132.00 157.00   0.50    2.00    --  107.75  77.00 120.00   50
 49  \w    129.00 175.00   0.50    2.00    --  107.75  30.00 150.00   92
 50  \w     95.00 121.00   0.50    2.00    --  107.75  30.00 150.00   52
 51  \w     87.00 112.00   0.50    2.00    --  107.75  77.00 120.00   50
 52  \w     94.00 154.00   0.50    2.00    --  107.75  61.00   0.00  120
 53  \w    104.00 129.00   0.50    2.00    --  107.75  45.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0230972000
_diffrn_orient_matrix_UB_12      -0.1649445000
_diffrn_orient_matrix_UB_13      0.0322844000
_diffrn_orient_matrix_UB_21      0.0762006000
_diffrn_orient_matrix_UB_22      -0.0139134000
_diffrn_orient_matrix_UB_23      -0.0599821000
_diffrn_orient_matrix_UB_31      0.0822167000
_diffrn_orient_matrix_UB_32      0.0592354000
_diffrn_orient_matrix_UB_33      0.0757563000
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         77.3646
_diffrn_reflns_theta_min         2.9217
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.798
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.470
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0517P)^2^+1.4095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             3806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02296b2.cif
_cod_data_source_block           7
_cod_database_code               7708568
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.163
_shelx_estimated_absorpt_t_max   0.695
_shelx_res_checksum              47871
_shelx_hkl_checksum              9713
_cell_oxdiff_length_a            13.75554(16)
_cell_oxdiff_length_b            8.76266(9)
_cell_oxdiff_length_c            15.45346(15)
_cell_oxdiff_angle_alpha         89.9896(8)
_cell_oxdiff_angle_beta          101.8951(9)
_cell_oxdiff_angle_gamma         90.0026(9)
_cell_oxdiff_volume              1822.69(3)
_cell_oxdiff_measurement_reflns_used 20730
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_oxdiff_exptl_absorpt_empirical_full_max 1.777
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01106e149ae41bdd81a8b0c32bff3d22800414091bd
;
_diffrn_oxdiff_digest_hkl
;
010eb18787192fbb6115be83ae92f49693ac87
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_theta     68.13
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C17 H15 Cl2 N3 O2 Ru'
_chemical_oxdiff_usercomment     NM7