Mixed-ligand copper(II)-sulfonamide complexes: effect of the sulfonamide derivative on DNA binding, DNA cleavage, genotoxicity and anticancer activity.
González-Álvarez, Marta; Pascual-Álvarez, Alejandro; del Castillo Agudo, Lucas; Castiñeiras, Alfonso; Liu-González, Malva; Borrás, Joaquín; Alzuet-Piña, Gloria; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10244–10259; doi:10.1039/c3dt50416f

data_7022964
_publ_section_title
;
 Mixed-ligand copper(II)-sulfonamide complexes: effect of the sulfonamide
 derivative on DNA binding, DNA cleavage, genotoxicity and anticancer
 activity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10244
_journal_page_last               10259
_journal_paper_doi               10.1039/c3dt50416f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C38 H28 Cl2 Cu N6 O4 S4'
_chemical_formula_sum            'C38 H28 Cl2 Cu N6 O4 S4'
_chemical_formula_weight         895.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.579(4)
_cell_angle_beta                 98.024(5)
_cell_angle_gamma                103.237(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0860(13)
_cell_length_b                   14.1850(18)
_cell_length_c                   14.815(3)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.036
_cell_measurement_theta_min      0.998
_cell_volume                     2024.6(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et Al, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD2000'
_diffrn_measurement_method       'omega and phi 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9248
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0468P)^2^+1.3244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                8113
_reflns_number_total             9248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50416f.txt
_cod_data_source_block           09acmg18
_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_original_cell_volume        2024.6(5)
_cod_database_code               7022964