Potential new inorganic antitumour agents from combining the anticancer traditional Chinese medicine (TCM) liriodenine with metal ions, and DNA binding studies
Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, Li-Min; Wang, Heng-Shan; Qin, San-Hai; Wang, Bo-Long; Bian, He-Dong; Yang, Bin; Fun, Hoong-Kun; Liu, Hua-Gang; Liang, Hong; Orvig, Chris; Dalton Transactions  (2009) 262–272; doi:10.1039/b813363h

data_7000255
_publ_section_title
;
 Potential new inorganic antitumour agents from combining the
 anticancer traditional Chinese medicine (TCM) liriodenine with metal
 ions, and DNA binding studies
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              262
_journal_page_last               272
_journal_paper_doi               10.1039/b813363h
_journal_year                    2009
_chemical_formula_moiety         'C19 H9 N O3, 2(H Cl3)'
_chemical_formula_sum            'C19 H11 Cl6 N O3'
_chemical_formula_weight         513.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 114.135(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.529(5)
_cell_length_b                   12.4079(18)
_cell_length_c                   13.862(2)
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     4164.1(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20281
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0843
_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^)+(0.0878P)^2^+18.8362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                3162
_reflns_number_total             3817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813363h.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        4164.2(12)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               7000255