Exploring saccharinate-tetrazoles as selective Cu (II) ligands: structure, magnetic properties and cytotoxicity of copper (II) complexes based on 5-(3-aminosaccharyl)-tetrazoles
Ismael, Amin Lopes; Henriques, Marta Sofia da Costa; Marques, Cátia Filipa Sousa; Rodrigues, Maria João; Barreira, Luísa Afonso; Paixão, José António; Fausto, Rui; Lurdes S Cristiano, Maria; RSC Adv.  (2016) –; doi:10.1039/C6RA15051A

data_7226016
_publ_section_title
;
 Exploring saccharinate-tetrazoles as selective Cu (II) ligands:
 structure, magnetic properties and cytotoxicity of copper (II) complexes
 based on 5-(3-aminosaccharyl)-tetrazoles
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15051A
_journal_year                    2016
_chemical_formula_moiety         'C18 H16 Cu N12 O5 S2, H2 O'
_chemical_formula_sum            'C18 H18 Cu N12 O6 S2'
_chemical_formula_weight         626.10
_chemical_melting_point          582
_chemical_name_systematic
'monoaqua-bis(N-(2-Methyl-2H--tetrazol-5-yl-kN4)-N-(1,1-dioxo-1,2-benzisothiazol-3-yl-kN)azanido)copper(II) monohydrate'
_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-2014/7
_audit_update_record
;
2016-05-11 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                97.439(2)
_cell_angle_beta                 98.638(2)
_cell_angle_gamma                91.496(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4669(3)
_cell_length_b                   11.3079(4)
_cell_length_c                   12.7311(4)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.269
_cell_measurement_theta_min      4.548
_cell_volume                     1193.65(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0278
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4517
_reflns_number_total             5483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15051a2.cif
_cod_data_source_block           amin1
_cod_database_code               7226016
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              24915
_solvent_exptl_crystal_recrystallization_method water/acetone