Dual inhibition of topoisomerases I and IIα by ruthenium(ii) complexes containing asymmetric tridentate ligands.
Du, Kejie; Liang, Jiewen; Wang, Yi; Kou, Junfeng; Qian, Chen; Ji, Liangnian; Chao, Hui; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17303–17316; doi:10.1039/c4dt02142h

data_7032660
_publ_section_title
;
 Dual inhibition of topoisomerases I and II\a by ruthenium(ii) complexes
 containing asymmetric tridentate ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17303
_journal_page_last               17316
_journal_paper_doi               10.1039/c4dt02142h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '[Ru~2(dtzp)~2(ptn)~2](ClO~4)~4'
_chemical_formula_sum            'C68 H40 Cl4 N16 O16 Ru2 S4'
_chemical_formula_weight         1809.34
_chemical_name_systematic        'Ru complexes'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.548(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6833(3)
_cell_length_b                   15.8983(3)
_cell_length_c                   23.6944(4)
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.2
_cell_measurement_theta_min      3.6
_cell_volume                     7015.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15365
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_T_max  0.4134
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.3
_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   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+24.8011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4710
_reflns_number_total             5209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02142h2.cif
_cod_data_source_block           Ru(dtzp)ptn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032660--7032662.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032660