Two dpa-based zinc(ii) complexes as potential anticancer agents: nuclease activity, cytotoxicity and apoptosis studies
Zhang, Yong-Po; Ma, Zhong-Ying; Gao, Chun-Yan; Qiao, Xin; Tian, Jin-Lei; Gu, Wen; Liu, Xin; Xu, Jing-Yuan; Zhao, Jin-Zhong; Yan, Shi-Ping; New J. Chem. 40 (2016) 7513–; doi:10.1039/C6NJ00346J

data_7055671
_publ_section_title
;
 Two dpa-based zinc(ii) complexes as potential anticancer agents: nuclease
 activity, cytotoxicity and apoptosis studies
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7513
_journal_paper_doi               10.1039/C6NJ00346J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C19.5 H21 Br2 N3 O0.5 Zn'
_chemical_formula_weight         530.58
_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
_audit_update_record
;
2012-01-05 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                83.27(3)
_cell_angle_beta                 83.26(3)
_cell_angle_gamma                88.18(3)
_cell_formula_units_Z            4
_cell_length_a                   8.7790(18)
_cell_length_b                   13.826(3)
_cell_length_c                   17.180(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2056.3(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11447
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                3886
_reflns_number_total             7268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00346j2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055671--7055673.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055671