Improved reaction conditions for the synthesis of new NKP-1339 derivatives and preliminary investigations on their anticancer potential.
Kuhn, P.-S.; Pichler, V.; Roller, A.; Hejl, M.; Jakupec, M. A.; Kandioller, W.; Keppler, B. K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 659–668; doi:10.1039/c4dt01645a

data_7033373
_publ_section_title
;
 Improved reaction conditions for the synthesis of new NKP-1339
 derivatives and preliminary investigations on their anticancer potential.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              659
_journal_page_last               668
_journal_paper_doi               10.1039/c4dt01645a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H16 Cl4 N4 Ru, 0.75(C3 H6 O)'
_chemical_formula_sum            'C34.25 H53.5 Cl4 N5 O0.75 Ru'
_chemical_formula_weight         790.19
_chemical_name_systematic
; 
Tetrabutylammonium trans-[tetrachloridobis(1-methylindazole)ruthenate(III)] acetone solvate' 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.0629(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1585(5)
_cell_length_b                   23.9977(9)
_cell_length_c                   14.8897(6)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.21
_cell_measurement_theta_min      28.93
_cell_volume                     4214.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78586
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0606P)^2^+5.6469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6446
_reflns_number_total             7692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01645a2.cif
_cod_data_source_block           PAKU492S
_cod_depositor_comments
'Adding full bibliography for 7033373--7033375.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C34.25 H53.50 Cl4 N5 O0.75 Ru'
_cod_database_code               7033373