Cu(ii) and Zn(ii) complexes with a poly-functional ligand derived from o-vanillin and thiophene. Crystal structure, physicochemical properties, theoretical studies and cytotoxicity assays against human breast cancer cells
Rodríguez, María R.; Del Plá, Julián; Balsa, Lucía M.; León, Ignacio E.; Piro, Oscar E.; Echeverría, Gustavo A.; García-Tojal, Javier; Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; González-Baró, Ana C.; New Journal of Chemistry 43 (2019) 7120–; doi:10.1039/C8NJ06274A

data_7058270
_publ_section_title
;
 Cu(ii) and Zn(ii) complexes with a poly-functional ligand derived from
 o-vanillin and thiophene. Crystal structure, physicochemical properties,
 theoretical studies and cytotoxicity assays against human breast cancer
 cells
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7120
_journal_paper_doi               10.1039/C8NJ06274A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C26 H24 Cu N2 O4 S2'
_chemical_formula_weight         556.13
_chemical_name_systematic
bis[2-methoxy-6-(thiophen-2-ylmethyliminomethyl)phenolate]copper(II)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-20 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.818(4)
_cell_angle_beta                 91.255(4)
_cell_angle_gamma                102.935(4)
_cell_formula_units_Z            1
_cell_length_a                   5.2558(3)
_cell_length_b                   10.5965(5)
_cell_length_c                   11.1192(5)
_cell_measurement_reflns_used    2923
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.5920
_cell_measurement_theta_min      3.7200
_cell_volume                     593.54(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8440
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.842
_diffrn_reflns_theta_min         2.973
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             287
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.1968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2267
_reflns_number_total             2685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06274a2.cif
_cod_data_source_block           CuL2
_cod_depositor_comments
'Adding full bibliography for 7058270--7058271.cif.'
_cod_database_code               7058270
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.978
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.194
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              10919