DNA binding and cytotoxicity of fluorescent curcumin-based Zn(ii) complexes
Pucci, Daniela; Bellini, Tommaso; Crispini, Alessandra; D'Agnano, Igea; Liguori, Paola F.; Garcia-Orduña, Pilar; Pirillo, Sante; Valentini, Alessandra; Zanchetta, Giuliano; MedChemComm 3 (2012) 462–; doi:10.1039/c2md00261b

data_7112567
_publ_section_title
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 DNA binding and cytotoxicity of fluorescent curcumin-based Zn(ii)
 complexes
;
_journal_issue                   4
_journal_name_full               MedChemComm
_journal_page_first              462
_journal_paper_doi               10.1039/c2md00261b
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C49 H63 Cl N2 O6 Zn'
_chemical_formula_sum            'C49 H63 Cl N2 O6 Zn'
_chemical_formula_weight         876.83
_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                112.6450(10)
_cell_angle_beta                 98.1260(10)
_cell_angle_gamma                90.686(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6080(10)
_cell_length_b                   14.9660(10)
_cell_length_c                   17.6480(10)
_cell_measurement_reflns_used    41135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.311
_cell_measurement_theta_min      2.229
_cell_volume                     2312.4(3)
_computing_cell_refinement       'HKL2000(Z. Otwinowski and W. Minor,1997)'
_computing_data_collection       'DENZO (Z. Otwinowski)'
_computing_data_reduction        'HKL2000(Z. Otwinowski and W. Minor,1997)'
_computing_molecular_graphics    'ORTEP (L. Farrugia, 1997) '
_computing_publication_material  'WingX (L. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_details
' 2.00 degrees, 30.0 sec, detector distance 63.50 mm'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'fi scans'
_diffrn_radiation_monochromator  'A Si111 double-crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73780
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41111
_diffrn_reflns_reduction_process
;
41111 reflections were scaled and merged with Sortav program.

R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         33.30
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.033
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.099(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         11688
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+0.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2275
_reflns_number_gt                8213
_reflns_number_total             11688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2md00261b.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7112567