N- and S-donor leaving groups in triazole-based ruthena(ii)cycles: potent anticancer activity, selective activation, and mode of action studies.
Riedl, Christoph A.; Hejl, Michaela; Klose, Matthias H. M.; Roller, Alexander; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4625–4638; doi:10.1039/c8dt00449h

data_7045825
_publ_section_title
;
 N- and S-donor leaving groups in triazole-based ruthena(ii)cycles: potent
 anticancer activity, selective activation, and mode of action studies.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4625
_journal_page_last               4638
_journal_paper_doi               10.1039/c8dt00449h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C32 H32 N5 Ru), H2 O, 2(N O3)'
_chemical_formula_sum            'C64 H66 N12 O7 Ru2'
_chemical_formula_weight         1317.42
_chemical_name_systematic
'[((2-\kN)-1H-Indazole)(1-benzyl-4-(2'-\kC)-phenyl-1,2,3-(3-\kN)-triazolato)(\h6-p-cymene)ruthenium(II)] nitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2018-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.648(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6875(11)
_cell_length_b                   22.259(2)
_cell_length_c                   25.861(3)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.573
_cell_measurement_theta_min      2.459
_cell_volume                     6151.8(11)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            166872
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1452 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.9034. 
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       needle
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.063
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11203
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+33.9060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8363
_reflns_number_total             11203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00449h2.cif
_cod_data_source_block           baha100_p21c
_cod_depositor_comments
'Adding full bibliography for 7045825--7045827.cif.'
_cod_database_code               7045825
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.883