Highly cytotoxic DNA-interacting copper(ii) coordination compounds.
Brissos, Rosa F.; Torrents, Ester; Mariana Dos Santos Mello, Francyelli; Carvalho Pires, Wanessa; de Paula Silveira-Lacerda, Elisângela; Caballero, Ana B.; Caubet, Amparo; Massera, Chiara; Roubeau, Olivier; Teat, Simon J.; Gamez, Patrick; Metallomics : integrated biometal science 6 (2014) 1853–1868; doi:10.1039/c4mt00152d

data_1517346
_publ_section_title
;
 Highly cytotoxic DNA-interacting copper(ii) coordination compounds.
;
_journal_issue                   10
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              1853
_journal_page_last               1868
_journal_paper_doi               10.1039/c4mt00152d
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 Cu N4 O4'
_chemical_formula_sum            'C20 H20 Cu N4 O4'
_chemical_formula_weight         443.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.727(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2957(12)
_cell_length_b                   6.6675(5)
_cell_length_c                   18.3318(9)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      3.64
_cell_volume                     1835.8(2)
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.56a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SIR92 (Altomare 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15267
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0573P)^2^+0.2509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3448
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4mt00152d1.cif
_cod_data_source_block           pgd
_cod_depositor_comments
'Adding full bibliography for 1517344--1517349.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1517346