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_4314283
_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            'C29 H30 Cl4 N6 O P Ru'
_chemical_formula_weight         752.43
_chemical_name_systematic
; 
Triphenylbenzylphosphonium trans-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                 97.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.605(2)
_cell_length_b                   17.149(3)
_cell_length_c                   16.023(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3159.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18123
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00106(10)
_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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+1.9865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                7347
_reflns_number_total             9211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034605isi20030601_073743.cif
_cod_data_source_block           ERRE154F
_cod_database_code               4314283