A potent antitumor Zn2+ tetraazamacrocycle complex targeting DNA: the fluorescent recognition, interaction and apoptosis studies
Jinghan Wen; Cheng-Ying Li; Zhi-Rong Geng; Xiao-Yan Ma; Zhi-Lin Wang; Chem.Commun. 47 (2011) 11330–; doi:10.1039/c1cc14107d

data_7106940
_publ_section_title
;
 A potent antitumor Zn2+ tetraazamacrocycle complex targeting DNA: the
 fluorescent recognition, interaction and apoptosis studies
;
_journal_name_full               Chem.Commun.
_journal_page_first              11330
_journal_paper_doi               10.1039/c1cc14107d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C44 H42 Cl N5 O3 Zn'
_chemical_formula_sum            'C44 H42 Cl N5 O3 Zn'
_chemical_formula_weight         789.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.107(3)
_cell_angle_beta                 91.948(3)
_cell_angle_gamma                113.645(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4836(14)
_cell_length_b                   11.4042(17)
_cell_length_c                   19.359(4)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.35
_cell_volume                     1882.8(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10359
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0588
_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^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                4890
_reflns_number_total             7252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14107d.txt
_cod_data_source_block           zn
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7106940