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_7055673
_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_moiety         'C19 H16 N3, Cl, 1.5(H2 O)'
_chemical_formula_sum            'C19 H19 Cl N3 O1.5'
_chemical_formula_weight         348.82
_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                89.36(3)
_cell_angle_beta                 87.62(3)
_cell_angle_gamma                78.82(3)
_cell_formula_units_Z            4
_cell_length_a                   11.813(2)
_cell_length_b                   12.191(2)
_cell_length_c                   13.301(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1877.5(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10570
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    CONTR
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0805
_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^)+(0.0979P)^2^+0.5054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                4501
_reflns_number_total             6627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00346j2.cif
_cod_data_source_block           L9
_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.

2017-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H38 Cl2 N6 O3'
_cod_original_formula_weight         697.64
_cod_original_formula_moiety         'C38 H38 Cl2 N6 O3'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1877.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055673