Synthesis, X-ray Diffraction Structures, Spectroscopic Properties, and in vitro Antitumor Activity of Isomeric (1H-1,2,4-Triazole)Ru(III) Complexes
Vladimir B. Arion; Erwin Reisner; Madeleine Fremuth; Michael A. Jakupec; Bernhard K. Keppler; Vadim Yu. Kukushkin; Armando J.L. Pombeiro; Inorganic Chemistry 42 (2003) 6024–6031; doi:10.1021/ic034605i

data_4314282
_publ_section_title
;
 Synthesis, X-ray Diffraction Structures, Spectroscopic Properties, and in
 vitro Antitumor Activity of Isomeric (1H-1,2,4-Triazole)Ru(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6024
_journal_page_last               6031
_journal_paper_doi               10.1021/ic034605i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C6 H12 Cl4 N9 O Ru'
_chemical_formula_weight         469.12
_chemical_name_systematic
; 
Triazolium cis-tetrachloro-bis(triazole)ruthenate(III) 
;
_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                 94.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.474(2)
_cell_length_b                   8.794(2)
_cell_length_c                   18.343(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1523.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13882
_diffrn_reflns_theta_full        36.29
_diffrn_reflns_theta_max         36.29
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.742
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.3331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                6141
_reflns_number_total             7240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034605isi20030601_073709.cif
_cod_data_source_block           KP695C
_cod_database_code               4314282