Synthesis, crystal structure and biological studies of the highly anticancer active compound trans-dichloridobis(4-methyl-2-N-(2-pyridylmethylene)- aminophenol)ruthenium(II)
Sudeshna Roy; Palanisamy Uma Maheswari; Amalija Golobic; Bojan Kozlevcar; Jan Reedijk; Inorganica Chimica Acta 393 (2012) 239–245; doi:10.1016/j.ica.2012.07.023

data_1512672
_publ_section_title
;
 Synthesis, crystal structure and biological studies of the highly
 anticancer active compound
 trans-dichloridobis(4-methyl-2-N-(2-pyridylmethylene)-
 aminophenol)ruthenium(II)
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              239
_journal_page_last               245
_journal_paper_doi               10.1016/j.ica.2012.07.023
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 Cl2 N4 O2 Ru, 2 (C3 H6 O)'
_chemical_formula_sum            'C32 H36 Cl2 N4 O4 Ru'
_chemical_formula_weight         712.62
_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   other
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.625(1)
_cell_angle_beta                 107.003(1)
_cell_angle_gamma                92.203(1)
_cell_formula_units_Z            1
_cell_length_a                   8.8760(2)
_cell_length_b                   9.0154(2)
_cell_length_c                   10.4403(3)
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     797.65(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13273
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_exptl_absorpt_coefficient_mu    .701
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinovski, Minor 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0280P)^2^+0.2138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                3409
_reflns_number_total             3592
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2012-393-239-245.cif
_cod_data_source_block           k973
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               1512672