Clioquinol, a Drug for Alzheimer's Disease Specifically Interfering with Brain Metal Metabolism: Structural Characterization of Its Zinc(II) and Copper(II) Complexes
Massimo Di Vaira; Carla Bazzicalupi; Pierluigi Orioli; Luigi Messori; Bruno Bruni; Paolo Zatta; Inorganic Chemistry 43 (2004) 3795–3797; doi:10.1021/ic0494051

data_4311159
_publ_section_title
;
 Clioquinol, a Drug for Alzheimer's Disease Specifically Interfering with
 Brain Metal Metabolism: Structural Characterization of Its Zinc(II) and
 Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3795
_journal_page_last               3797
_journal_paper_doi               10.1021/ic0494051
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
[(C9 H4 CL I N O -1)2, (Zn 2+), (H2 O)]2, (C4 H8 O), (H2 O)
;
_chemical_formula_sum            'C40 H30 Cl4 I4 N4 O8 Zn2'
_chemical_formula_weight         1474.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                99.610(5)
_cell_angle_beta                 95.560(5)
_cell_angle_gamma                92.510(5)
_cell_formula_units_Z            2
_cell_length_a                   10.265(5)
_cell_length_b                   11.432(5)
_cell_length_c                   20.320(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     2335.6(16)
_computing_cell_refinement       'ENRAF NONIUS MACH3'
_computing_data_collection       'ENRAF NONIUS MACH3'
_computing_data_reduction        'ENRAF NONIUS MACH3'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ENRAF NONIUS MACH3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.2171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8208
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.953
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression fc^*^=kfc[1+0.001xfc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8199
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.1549p)^2^+0.0000p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                3396
_reflns_number_total             8199
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic0494051rom20040506_114119_1.cif
_cod_data_source_block           '[Zn(CQ)2(H2O)]2.THF.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_atom_site_refinement_flags' value 'u' changed to 'U' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_atom_site_refinement_flags' value 'r' changed to 'R' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311159