A vanillin-based copper(ii) metal complex with a DNA-mediated apoptotic activity
de Medeiros, Wendy M. T. Q.; de Medeiros, Mayara J. C.; Carvalho, Edinilton M.; de Lima, Jailma A.; da S. Oliveira, Verônica; de B. Pontes, Ana C. F.; da Silva, Francisco O. N.; Ellena, Javier A.; de O. Rocha, Hugo A.; de Sousa, Eduardo H. S.; de L. Pontes, Daniel; RSC Advances 8 (2018) 16873–; doi:10.1039/C8RA03626H

data_7230602
_publ_section_title
;
 A vanillin-based copper(ii) metal complex with a DNA-mediated apoptotic
 activity
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              16873
_journal_paper_doi               10.1039/C8RA03626H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C28 H28 Cu N2 O9'
_chemical_formula_weight         600.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.639(6)
_cell_angle_beta                 92.409(6)
_cell_angle_gamma                103.251(6)
_cell_formula_units_Z            4
_cell_length_a                   12.8200(16)
_cell_length_b                   14.9120(16)
_cell_length_c                   15.1150(12)
_cell_measurement_reflns_used    15337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.40
_cell_volume                     2706.0(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.2005
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.787
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.625
_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    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         11998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0029P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5260
_reflns_number_total             11998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra03626h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2705.9(5)
_cod_database_code               7230602
_shelxl_version_number           2014/6
_shelx_res_checksum              95587