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_7227850
_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_absolute_configuration ad
_chemical_formula_moiety         'C14 H20 Cl2 N2 O2 Ru S2'
_chemical_formula_sum            'C14 H20 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         484.41
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-01
_audit_creation_method
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2012-03-02 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7264(7)
_cell_length_b                   7.7631(3)
_cell_length_c                   16.5025(7)
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.6610
_cell_measurement_theta_min      2.5695
_cell_volume                     3552.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      393.15
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -99.00 8.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -19.0000 60.0000 107

2 omega -41.00 42.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 57.0000 -120.0000 83

3 omega -84.00 -47.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -179.0000 -150.0000 37

4 omega 71.00 100.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 179.0000 0.0000 29

5 omega -96.00 4.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -77.0000 0.0000 100

6 omega -99.00 18.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -19.0000 -150.0000 117

7 omega -95.00 -5.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -57.0000 -180.0000 90

8 omega -3.00 69.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 -100.0000 0.0000 72

9 omega 56.00 103.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 179.0000 -120.0000 47

10 omega 53.00 103.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 -179.0000 150.0000 50

11 omega -103.00 -39.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 179.0000 90.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0710369625
_diffrn_orient_matrix_UB_12      -0.0195477419
_diffrn_orient_matrix_UB_13      -0.0111128846
_diffrn_orient_matrix_UB_21      0.0566892981
_diffrn_orient_matrix_UB_22      0.0188846446
_diffrn_orient_matrix_UB_23      0.0166153478
_diffrn_orient_matrix_UB_31      -0.0095569045
_diffrn_orient_matrix_UB_32      -0.0332801234
_diffrn_orient_matrix_UB_33      0.0159556722
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52055
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dull whitish pink'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.4681
_exptl_crystal_size_mid          0.3643
_exptl_crystal_size_min          0.2563
_refine_diff_density_max         2.499
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0314P)^2^+4.6821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                7946
_reflns_number_total             8137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra00425g2.cif
_cod_data_source_block           '[Ru(C10H8N2(DMSO)2Cl2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3552.1(2)
_cod_database_code               7227850
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32