Synthesis and Characterization of Ru(II)-DMSO-Cl-Chalcone Complexes: DNA Binding, Nuclease, and Topoisomerase II Inhibitory Activity
Ruchi Gaur; Lallan Mishra; Inorganic Chemistry 51 (2012) 3059–3070; doi:10.1021/ic202440r

data_4328527
_publ_section_title
;
 Synthesis and Characterization of Ru(II)-DMSO-Cl-Chalcone Complexes: DNA
 Binding, Nuclease, and Topoisomerase II Inhibitory Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3059
_journal_page_last               3070
_journal_paper_doi               10.1021/ic202440r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C21 H29 Cl O5 Ru S3'
_chemical_formula_weight         594.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.394(7)
_cell_angle_beta                 103.270(5)
_cell_angle_gamma                94.901(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3200(4)
_cell_length_b                   12.4615(9)
_cell_length_c                   12.9858(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1233.17(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.823
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7811
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         2.277
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+2.7847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                4234
_reflns_number_total             5293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202440r_si_002_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' 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        1233.17(14)
_cod_database_code               4328527