Structural characterization and biological evaluation of a clioquinol-ruthenium complex with copper-independent antileukaemic activity.
Gobec, Martina; Kljun, Jakob; Sosič, Izidor; Mlinarič-Raščan, Irena; Uršič, Matija; Gobec, Stanislav; Turel, Iztok; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9045–9051; doi:10.1039/c4dt00463a

data_7031219
_publ_section_title
;
 Structural characterization and biological evaluation of a
 clioquinol-ruthenium complex with copper-independent antileukaemic
 activity.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9045
_journal_page_last               9051
_journal_paper_doi               10.1039/c4dt00463a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C19 H18 Cl2 I N O Ru'
_chemical_formula_weight         575.21
_chemical_name_common
;
Chlorido(\h^6^-p-cymene)(clioquinolato)ruthenium(II)
;
_chemical_name_systematic
;
Chlorido(\h^6^-p-isopropyltoluene)(5-chloro-7-iodoquinolin-8-olato)ruthenium(II)
;
_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                 100.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2671(2)
_cell_length_b                   8.0205(2)
_cell_length_c                   15.8597(3)
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4790
_cell_measurement_theta_min      3.6700
_cell_volume                     1912.48(7)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_data_collection
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_data_reduction
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15988
_diffrn_reflns_theta_full        74.74
_diffrn_reflns_theta_max         74.74
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    21.935
_exptl_absorpt_correction_T_max  0.0966
_exptl_absorpt_correction_T_min  0.0584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plaque
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.9099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                3549
_reflns_number_total             3889
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00463a2.cif
_cod_data_source_block           cu113
_cod_original_cell_volume        1912.48(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7031219