Antitumoral, Antihypertensive, Antimicrobial, and Antioxidant Effects of an Octanuclear Copper(II)-Telmisartan Complex with an Hydrophobic Nanometer Hole.
Islas, María S; Martínez Medina, Juan J; López Tévez, Libertad L; Rojo, Teófilo; Lezama, Luis; Griera Merino, Mercedes; Calleros, Laura; Cortes, María A; Rodriguez Puyol, Manuel; Echeverría, Gustavo A; Piro, Oscar E.; Ferrer, Evelina G.; Williams, Patricia A. M.; Inorganic chemistry 53 (2014) 5724–5737; doi:10.1021/ic500483p

data_4338418
_publ_section_title
;
 Antitumoral, Antihypertensive, Antimicrobial, and Antioxidant Effects of
 an Octanuclear Copper(II)-Telmisartan Complex with an Hydrophobic
 Nanometer Hole.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5724
_journal_page_last               5737
_journal_paper_doi               10.1021/ic500483p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C528 H488 Cu8 N64 O56'
_chemical_formula_weight         9134.14
_chemical_name_systematic
; 
Hexadeca(2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2propyl-1H-1,
3-benzodiazol-1-yl]methyl}phenyl)benzoate)octacopper(II) tetracosahydrate 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.335(1)
_cell_length_b                   47.335(1)
_cell_length_c                   30.894(3)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      55.7061
_cell_measurement_theta_min      3.0068
_cell_volume                     69221(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42551
_diffrn_reflns_theta_full        36.35
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             19136
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.543
_refine_ls_R_factor_all          0.2271
_refine_ls_R_factor_gt           0.1833
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4303
_refine_ls_wR_factor_ref         0.4757
_reflns_number_gt                4469
_reflns_number_total             8238
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500483p_si_002.cif
_cod_data_source_block           s97
_cod_depositor_comments          'Adding full bibliography for 4338418.cif.'
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               4338418