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_7708569
_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         'C18 H15 Cl2 N3 O4 Ru'
_chemical_formula_sum            'C18 H15 Cl2 N3 O4 Ru'
_chemical_formula_weight         509.30
_chemical_properties_physical    Photo-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             2020-05-11
_audit_creation_method           'CrysAlisPro 1.171.41.63a (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                 92.9222(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.86247(9)
_cell_length_b                   11.42684(13)
_cell_length_c                   21.9614(2)
_cell_measurement_reflns_used    16184
_cell_measurement_temperature    100.03(17)
_cell_measurement_theta_max      77.0920
_cell_measurement_theta_min      4.0530
_cell_volume                     1970.52(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (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      100.03(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9834
_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    -42.00  24.00   0.50    1.00    --  -47.95  37.00 -60.00  132
  2  \w    -38.00  24.00   0.50    1.00    --  -47.95   4.00-125.00  124
  3  \w    -84.00 -16.00   0.50    1.00    --  -47.95 125.00  30.00  136
  4  \w   -108.00  -9.00   0.50    1.00    --  -47.95  -4.00  56.00  198
  5  \w    -24.00  12.00   0.50    1.00    --   47.95  -4.00  56.00   72
  6  \w    -21.00  26.00   0.50    1.00    --   47.95 -19.00 -60.00   94
  7  \w     57.00  95.00   0.50    1.00    --   47.95   4.00-125.00   76
  8  \w     60.00  96.00   0.50    1.00    --   47.95-125.00-180.00   72
  9  \w    -42.00 -15.00   0.50    4.00    --  -86.25   4.00-125.00   54
 10  \w    -66.00 -16.00   0.50    4.00    --  -86.25  61.00 -60.00  100
 11  \w    -99.00 -64.00   0.50    4.00    --  -86.25  -4.00  56.00   70
 12  \w   -157.00-123.00   0.50    4.00    --  -86.25  -4.00  56.00   68
 13  \w    126.00 177.00   0.50    4.00    --  107.75   4.00-125.00  102
 14  \w    145.00 174.00   0.50    4.00    --  107.75  45.00-120.00   58
 15  \w    107.00 174.00   0.50    4.00    --  107.75  30.00   0.00  134
 16  \w    139.00 178.00   0.50    4.00    --  107.75  30.00  60.00   78
 17  \w    114.00 178.00   0.50    4.00    --  107.75  77.00  90.00  128
 18  \w     98.00 136.00   0.50    4.00    --  107.75  30.00  60.00   76
 19  \w     95.00 145.00   0.50    4.00    --  107.75 125.00 -90.00  100
 20  \w     63.00 123.00   0.50    4.00    --  107.75   4.00-125.00  120
 21  \w     57.00  91.00   0.50    4.00    --  107.75 -77.00 -60.00   68
 22  \w     80.00 106.00   0.50    4.00    --  107.75 -77.00   0.00   52
 23  \w     82.00 112.00   0.50    4.00    --  107.75-125.00  60.00   60
 24  \w     58.00 112.00   0.50    4.00    --  107.75-125.00  30.00  108
 25  \w     67.00  93.00   0.50    4.00    --  107.75 -94.00  90.00   52
 26  \w     39.00  68.00   0.50    4.00    --  107.75-125.00  60.00   58
 27  \w     41.00  66.00   0.50    4.00    --  107.75 -94.00  60.00   50
 28  \w     35.00 100.00   0.50    4.00    --  107.75 -77.00 120.00  130
 29  \w     37.00  63.00   0.50    4.00    --  107.75 -77.00  60.00   52
 30  \w     36.00  76.00   0.50    4.00    --  107.75 -77.00   0.00   80
 31  \w     35.00 100.00   0.50    4.00    --  107.75-103.00 -84.56  130
 32  \w     77.00 107.00   0.50    4.00    --  107.75-107.00 -92.40   60
 33  \w     66.00 105.00   0.50    4.00    --  107.75 -94.00-180.00   78
 34  \w     75.00 110.00   0.50    4.00    --  107.75-125.00-180.00   70
 35  \w     40.00  70.00   0.50    4.00    --  107.75 -61.00-180.00   60
 36  \w     36.00  70.00   0.50    4.00    --  107.75 -61.00 -90.00   68
 37  \w     35.00 100.00   0.50    4.00    --  107.75 -77.00 -90.00  130
 38  \w     49.00 112.00   0.50    4.00    --  107.75-125.00 -90.00  126
 39  \w     40.00  65.00   0.50    4.00    --  107.75 -61.00  60.00   50
 40  \w     37.00  71.00   0.50    4.00    --  107.75 -61.00 150.00   68
 41  \w     39.00 112.00   0.50    4.00    --  107.75-125.00 150.00  146
;
_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      0.1945209000
_diffrn_orient_matrix_UB_12      -0.0129931000
_diffrn_orient_matrix_UB_13      -0.0027759000
_diffrn_orient_matrix_UB_21      -0.0185785000
_diffrn_orient_matrix_UB_22      -0.1341204000
_diffrn_orient_matrix_UB_23      0.0018963000
_diffrn_orient_matrix_UB_31      -0.0180838000
_diffrn_orient_matrix_UB_32      -0.0030360000
_diffrn_orient_matrix_UB_33      -0.0701596000
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         77.2565
_diffrn_reflns_theta_min         2.0143
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (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            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0316P)^2^+2.5560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3922
_reflns_number_total             4112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02296b2.cif
_cod_data_source_block           10
_cod_original_cell_volume        1970.51(4)
_cod_database_code               7708569
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.288
_shelx_estimated_absorpt_t_max   0.710
_shelx_res_checksum              45532
_shelx_hkl_checksum              2738
_cell_oxdiff_length_a            7.86031(14)
_cell_oxdiff_length_b            11.4300(2)
_cell_oxdiff_length_c            21.9606(3)
_cell_oxdiff_angle_alpha         89.9660(14)
_cell_oxdiff_angle_beta          92.8841(14)
_cell_oxdiff_angle_gamma         90.0433(15)
_cell_oxdiff_volume              1970.51(6)
_cell_oxdiff_measurement_reflns_used 16184
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_oxdiff_exptl_absorpt_empirical_full_max 1.371
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
019956cb4477bb4c3782c734a2ab398e97036888fc5
;
_diffrn_oxdiff_digest_hkl
;
01de7ee9863bf338703b956a064cb097f2edfa
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_theta     68.13
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C18 H15 Cl2 N3 O4 Ru'
_chemical_oxdiff_usercomment     'Objekttraeger NM3'