Impact of chelation on anticancer activities of organometallic ruthenium(II) complexes containing 2,5-di(1H-pyrazol-1-yl)-1,4-benzoquinone: Synthesis, structure, DNA/protein binding, antioxidant activity and cytotoxicity
Thangavel, Sathiya Kamatchi; Palaniappan, kalaivani; Fronczek, Frank R.; Natarajan, Karuppannan; Prabhakaran, Rathinasabapathi; RSC Adv.  (2016) –; doi:10.1039/C6RA05867A

data_7225081
_publ_section_title
;
 Impact of chelation on anticancer activities of organometallic
 ruthenium(II) complexes containing
 2,5-di(1H-pyrazol-1-yl)-1,4-benzoquinone: Synthesis, structure,
 DNA/protein binding, antioxidant activity and cytotoxicity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05867A
_journal_year                    2016
_chemical_formula_moiety         'C49 H37 Cl N4 O3 P2 Ru, 0.615(C2 H6 O)'
_chemical_formula_sum            'C50.23 H40.69 Cl N4 O3.62 P2 Ru'
_chemical_formula_weight         956.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-15
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2013-11-06 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                87.876(5)
_cell_angle_beta                 80.577(6)
_cell_angle_gamma                70.558(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8966(10)
_cell_length_b                   13.2531(12)
_cell_length_c                   13.3050(14)
_cell_measurement_reflns_used    15030
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.5
_cell_volume                     2115.1(3)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62665
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.7
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
The 32 electrons removed by SQUEEZE correspond to 1.23 EtOH molecules
per unit cell, although the identity of the solvent is somewhat uncertain.
For purposes of calculating F000, Dcalc, FW, etc., 0.615 molecules of
ethanol per main molecule are included in the formula.
;
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.89
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         15231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                11884
_reflns_number_total             15231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ra05867a2.cif
_cod_data_source_block           PBP
_cod_database_code               7225081