Exploring the cytotoxicity of dinuclear Ru(II) <i>p</i>-cymene complexes appended <i>N</i>,<i>N</i>'-bis(4-substituted benzoyl)hydrazines: insights into the mechanism of apoptotic cell death.
Abirami, Arunachalam; Devan, Umapathy; Ramesh, Rengan; Antony Joseph Velanganni, Arockiam; Małecki, Jan Grzegorz; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5167–5179; doi:10.1039/d3dt04234k

data_7715148
_publ_section_title
;
 Exploring the cytotoxicity of dinuclear Ru(II)&#xa0;<i>p</i>-cymene
 complexes appended <i>N</i>,<i>N</i>'-bis(4-substituted
 benzoyl)hydrazines: insights into the mechanism of apoptotic cell death.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5167
_journal_page_last               5179
_journal_paper_doi               10.1039/d3dt04234k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H42 Cl2 N2 O4 Ru2'
_chemical_formula_sum            'C36 H42 Cl2 N2 O4 Ru2'
_chemical_formula_weight         839.75
_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
_audit_creation_date             2024-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-06 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.009(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0486(4)
_cell_length_b                   9.7472(7)
_cell_length_c                   20.1531(11)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9880
_cell_measurement_theta_min      4.0670
_cell_volume                     1775.02(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.866
_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    -14.00  32.00   1.00   18.42    --   10.53 -77.00   0.00   46
  2  \w    -79.00   1.00   1.00    9.22    --  -10.84 -57.00-150.00   80
  3  \w    -75.00   1.00   1.00    9.22    --  -10.84 -38.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390231000
_diffrn_orient_matrix_UB_12      0.0409228000
_diffrn_orient_matrix_UB_13      0.0222952000
_diffrn_orient_matrix_UB_21      -0.0430255000
_diffrn_orient_matrix_UB_22      -0.0577929000
_diffrn_orient_matrix_UB_23      0.0082782000
_diffrn_orient_matrix_UB_31      0.0527474000
_diffrn_orient_matrix_UB_32      -0.0168512000
_diffrn_orient_matrix_UB_33      0.0260173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9370
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.267
_diffrn_reflns_theta_min         3.616
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0379P)^2^+0.6258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2574
_reflns_number_total             4203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04234k2.cif
_cod_data_source_block           arp2
_cod_depositor_comments
'Adding full bibliography for 7715148--7715149.cif.'
_cod_original_cell_volume        1775.03(18)
_cod_database_code               7715148
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C36 H42 Cl2 N2 O4 Ru2'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C17
 1.5 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              59601
_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.668