Zinc(II) complexes containing bis-benzimidazole derivatives as a new class of apoptosis inducers that trigger DNA damage-mediated p53 phosphorylation in cancer cells.
Liu, Shenggui; Cao, Wenqiang; Yu, Lianling; Zheng, Wenjie; Li, Linlin; Fan, Cundong; Chen, Tianfeng; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5932–5940; doi:10.1039/c3dt33077j

data_7022817
_publ_section_title
;
 Zinc(II) complexes containing bis-benzimidazole derivatives as a new
 class of apoptosis inducers that trigger DNA damage-mediated p53
 phosphorylation in cancer cells.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5932
_journal_page_last               5940
_journal_paper_doi               10.1039/c3dt33077j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C62 H42 N10 Zn, 2(Cl O4), C2 H6 O, 0.5(H4 O2)'
_chemical_formula_sum            'C64 H50 Cl2 N10 O10 Zn'
_chemical_formula_weight         1255.41
_chemical_name_systematic
;
ethanol perchlorate bis[2,6-bis(1-pheny-1H-benzo[d]imidazo-2-yl)pyridine] zinc(II)
;
_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                82.0960(10)
_cell_angle_beta                 76.3430(10)
_cell_angle_gamma                89.2320(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1528(10)
_cell_length_b                   13.9924(12)
_cell_length_c                   19.1852(17)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.5
_cell_volume                     2881.1(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20988
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10069
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1269P)^2^+9.7938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                7549
_reflns_number_total             10170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33077j.txt
_cod_data_source_block           full
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7022817