Naphthoyl Benzhydrazine - Decorated Binuclear Arene Ru(II) Complexes as Anticancer Agents Targeting Human Breast Cancer Cells
Arunachalam, Abirami; Umapathy, Devan; Rengan, Ramesh; Arockiam, Antony Joeph Velanganni; Małecki, Jan Grzegorz; Dalton Transactions  (2023) –; doi:10.1039/D3DT02552G

data_7714193
_publ_section_title
;
 Naphthoyl Benzhydrazine - Decorated Binuclear Arene Ru(II) Complexes as
 Anticancer Agents Targeting Human Breast Cancer Cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02552G
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H24 Cl2 N2 O2 Ru2'
_chemical_formula_sum            'C30 H24 Cl2 N2 O2 Ru2'
_chemical_formula_weight         717.572
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_Int_Tables_number      7
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.167(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1560(7)
_cell_length_b                   12.8167(7)
_cell_length_c                   11.2086(6)
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6330
_cell_measurement_theta_min      3.7370
_cell_volume                     1369.54(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.8606
_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      1.00  35.00   1.00   14.65    --   10.68 -99.00  90.00   34
  2  \w      9.00  76.00   1.00   14.65    --   10.68  57.00 -30.00   67
  3  \w    -90.00   8.00   1.00   14.65    --  -10.84 -19.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.8606
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7204
_diffrn_reflns_point_group_measured_fraction_full 0.7517
_diffrn_reflns_point_group_measured_fraction_max 0.6039
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.740
_exptl_crystal_description       plate
_exptl_crystal_F_000             707.952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.6946
_refine_diff_density_min         -0.5199
_refine_diff_density_rms         0.1070
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.42(6)
_refine_ls_d_res_high            0.7236
_refine_ls_d_res_low             6.0959
_refine_ls_goodness_of_fit_ref   1.1136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.1136
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0207
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.346
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              11
_reflns_limit_l_min              -15
_reflns_number_gt                3461
_reflns_number_total             4572
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02552g2.cif
_cod_data_source_block           aan1
_cod_original_cell_volume        1369.55(15)
_cod_original_sg_symbol_Hall     ' P -2yac'
_cod_database_code               7714193
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_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
;