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_7715149
_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         'C34 H38 Cl2 N2 O2 Ru2'
_chemical_formula_sum            'C34 H38 Cl2 N2 O2 Ru2'
_chemical_formula_weight         779.70
_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     direct
_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                 96.945(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2655(5)
_cell_length_b                   9.9605(7)
_cell_length_c                   18.2413(11)
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.6420
_cell_measurement_theta_min      3.9620
_cell_volume                     1671.12(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 0.860
_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      4.00  52.00   1.00    5.57    --   10.68 -99.00  60.00   48
  2  \w     26.00  53.00   1.00    5.57    --   10.68-105.00 -32.00   27
  3  \w    -55.00  76.00   1.00    5.57    --  -10.84   0.00  30.00  131
;
_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      0.0302729000
_diffrn_orient_matrix_UB_12      0.0654049000
_diffrn_orient_matrix_UB_13      0.0041974000
_diffrn_orient_matrix_UB_21      -0.0600059000
_diffrn_orient_matrix_UB_22      0.0211779000
_diffrn_orient_matrix_UB_23      0.0178279000
_diffrn_orient_matrix_UB_31      0.0377355000
_diffrn_orient_matrix_UB_32      -0.0188231000
_diffrn_orient_matrix_UB_33      0.0346042000
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_min         3.599
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43025
_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_density_diffrn    1.550
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0369P)^2^+0.1249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2991
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04234k2.cif
_cod_data_source_block           arp4
_cod_depositor_comments
'Adding full bibliography for 7715148--7715149.cif.'
_cod_original_cell_volume        1671.11(19)
_cod_database_code               7715149
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C32 H33 Cl3 N4 O1 Ru2'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C15(H15A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C16A(H16D,H16E,
 H16F)
;
_shelx_res_checksum              21169
_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.516