Cytotoxicity, DNA binding and cell apoptosis induction of a zinc(ii) complex of HBrQ
Zhang, Hai-Rong; Liu, Yan-Cheng; Meng, Ting; Qin, Qi-Pin; Tang, Shang-Feng; Chen, Zhen-Feng; Zou, Bi-Qun; Liu, You-Nian; Liang, Hong; Med. Chem. Commun. 6 (2015) 2224–; doi:10.1039/C5MD00406C

data_7118058
_publ_section_title
;
 Cytotoxicity, DNA binding and cell apoptosis induction of a zinc(ii)
 complex of HBrQ
;
_journal_issue                   12
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              2224
_journal_paper_doi               10.1039/C5MD00406C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         '2(C10 H9 Br N O2 Zn0.5)'
_chemical_formula_sum            'C20 H18 Br2 N2 O4 Zn'
_chemical_formula_weight         575.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14kp3h
_audit_creation_date             2014-10-17
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.646(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.06412(19)
_cell_length_b                   18.1609(12)
_cell_length_c                   11.4569(4)
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6127
_cell_measurement_theta_min      3.3586
_cell_volume                     1044.31(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -84.00  -56.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216 -178.0000  120.0000 56

  2 omega  -88.00  -43.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216  -77.0000   30.0000 90

  3 omega  -74.00  -46.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216 -178.0000 -120.0000 56

  4 omega  -13.00   58.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935  -99.0000 -150.0000 142

  5 omega  -50.00   40.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935  -57.0000   60.0000 180
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0030927000
_diffrn_orient_matrix_UB_12      0.0378914000
_diffrn_orient_matrix_UB_13      0.0149062000
_diffrn_orient_matrix_UB_21      0.1080193000
_diffrn_orient_matrix_UB_22      -0.0055213000
_diffrn_orient_matrix_UB_23      0.0452818000
_diffrn_orient_matrix_UB_31      0.0910395000
_diffrn_orient_matrix_UB_32      0.0077484000
_diffrn_orient_matrix_UB_33      -0.0403476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5059
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0692P)^2^+0.1188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                1540
_reflns_number_total             2139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5md00406c2.cif
_cod_data_source_block           czf-zhr-c-zn02-140909
_cod_depositor_comments          'Adding full bibliography for 7118058.cif.'
_cod_database_code               7118058
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32