Versatile Coordination Behavior of Salicylaldehydethiosemicarbazone in Ruthenium(II) Carbonyl Complexes: Synthesis, Spectral, X-ray, Electrochemistry, DNA Binding, Cytotoxicity, and Cellular Uptake Studies
Kalaivani, P.; Prabhakaran, R.; Poornima, P.; Dallemer, F.; Vijayalakshmi, K.; Padma, V. Vijaya; Natarajan, K.; Organometallics 31 (2012) 8323–; doi:10.1021/om300914n

data_4079655
_publ_section_title
;
 Versatile Coordination Behavior of Salicylaldehydethiosemicarbazone in
 Ruthenium(II) Carbonyl Complexes: Synthesis, Spectral, X-ray,
 Electrochemistry, DNA Binding, Cytotoxicity, and Cellular Uptake Studies
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8323
_journal_paper_doi               10.1021/om300914n
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C45 H37 N3 O2 P2 Ru S'
_chemical_formula_sum            'C45 H37 N3 O2 P2 Ru S'
_chemical_formula_weight         846.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-07-01T09:19:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.464(1)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   69.7414(9)
_cell_length_b                   11.0337(2)
_cell_length_c                   36.0149(5)
_cell_measurement_reflns_used    87596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      0.61
_cell_measurement_wavelength     0.71073
_cell_volume                     26577.4(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.1542
_diffrn_reflns_limit_h_max       92
_diffrn_reflns_limit_h_min       -89
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            87596
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         0.61
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.4
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         29964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+109.8414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                15141
_reflns_number_total             29964
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300914n_si_001.cif
_cod_data_source_block           ruls2
_cod_original_cell_volume        26577.3(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4079655