Towards targeting anticancer drugs: ruthenium(ii)-arene complexes with biologically active naphthoquinone-derived ligand systems.
Kubanik, Mario; Kandioller, Wolfgang; Kim, Kunwoo; Anderson, Robert F.; Klapproth, Erik; Jakupec, Michael A.; Roller, Alexander; Söhnel, Tilo; Keppler, Bernhard K.; Hartinger, Christian G.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13091–13103; doi:10.1039/c6dt01110a

data_7039193
_publ_section_title
;
 Towards targeting anticancer drugs: ruthenium(ii)-arene complexes with
 biologically active naphthoquinone-derived ligand systems.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13091
_journal_page_last               13103
_journal_paper_doi               10.1039/c6dt01110a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H27 Cl O3 Ru'
_chemical_formula_sum            'C24 H27 Cl O3 Ru'
_chemical_formula_weight         499.97
_chemical_name_systematic
'Chlorido[2-Butyl-(3-oxo-?O)-[1,4]-naphthoquinonato- ?O4] ](h6-p-cymene)ruthenium(II)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.711(6)
_cell_angle_beta                 92.771(5)
_cell_angle_gamma                91.845(5)
_cell_formula_units_Z            4
_cell_length_a                   9.3210(15)
_cell_length_b                   15.229(3)
_cell_length_c                   17.358(3)
_cell_measurement_reflns_used    7914
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.709
_cell_measurement_theta_min      2.631
_cell_volume                     2454.4(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41883
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.189
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.7551.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method 'n-hexane/chloroform diffusion'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0180P)^2^+0.7093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6789
_reflns_number_total             8736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01110a2.cif
_cod_data_source_block           maku082_p-1
_cod_depositor_comments
'Adding full bibliography for 7039193--7039196.cif.'
_cod_original_cell_volume        2454.3(7)
_cod_database_code               7039193
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.894
_shelx_res_checksum              94735