The effect of incorporating carboxylic acid functionalities into 2,2′-bipyridine on the biological activity of the complexes formed: synthesis, structure, DNA/protein interaction, antioxidant activity and cytotoxicity
Kamatchi, Thangavel Sathiya; Chitrapriya, Nataraj; Ashok Kumar, Sarvana Loganthan; Jung, Jang Yoon; Puschmann, Horst; Fronczek, Frank R.; Natarajan, Karuppannan; RSC Adv. 7 (2017) 16428–; doi:10.1039/C7RA00425G

data_7227849
_publ_section_title
;
 The effect of incorporating carboxylic acid functionalities into
 2,2&#x2032;-bipyridine on the biological activity of the complexes
 formed: synthesis, structure, DNA/protein interaction, antioxidant
 activity and cytotoxicity
;
_journal_issue                   27
_journal_name_full               'RSC Adv.'
_journal_page_first              16428
_journal_paper_doi               10.1039/C7RA00425G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C16 H20 Cl2 N2 O6 Ru S2, 3(H2 O)'
_chemical_formula_sum            'C16 H26 Cl2 N2 O9 Ru S2'
_chemical_formula_weight         626.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-06-15 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.513(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.794(2)
_cell_length_b                   12.924(2)
_cell_length_c                   14.1348(15)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    95.0(5)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     2292.7(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      95.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24867
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0016(3)
_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   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+10.3934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                5099
_reflns_number_total             6251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7ra00425g2.cif
_cod_data_source_block           2M255
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2292.7(5)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_database_code               7227849