Synthesis, characterization and antitumor properties of two highly cytotoxic ruthenium(iii) complexes with bulky triazolopyrimidine ligands.
Łakomska, Iwona; Fandzloch, Marzena; Muzioł, Tadeusz; Lis, Tadeusz; Jezierska, Julia; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6219–6226; doi:10.1039/c2dt32216a

data_7022279
_publ_section_title
;
 Synthesis, characterization and antitumor properties of two highly
 cytotoxic ruthenium(iii) complexes with bulky triazolopyrimidine ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6219
_journal_page_last               6226
_journal_paper_doi               10.1039/c2dt32216a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'Ru1 Cl3 3(N4 C13 H20), 0.815(O1 C3 H6)'
_chemical_formula_sum            'C41.44 H64.89 Cl3 N12 O0.81 Ru'
_chemical_formula_weight         951.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.49(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.345(6)
_cell_length_b                   22.677(7)
_cell_length_c                   22.576(7)
_cell_measurement_temperature    94(2)
_cell_volume                     9900(5)
_computing_data_collection       CrysAlisCCD
_computing_molecular_graphics    'WinGX v1.80.05'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Oxford
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_sigmaI/netI    0.2007
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3993
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         17394
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.008
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                7682
_reflns_number_total             17394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32216a.txt
_cod_data_source_block           toruna
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022279