Kojic acid derivatives as powerful chelators for iron(iii) and aluminium(iii).
Nurchi, Valeria M.; Lachowicz, Joanna I.; Crisponi, Guido; Murgia, Sergio; Arca, Massimiliano; Pintus, Anna; Gans, Peter; Niclos-Gutierrez, Juan; Domínguez-Martín, Alicia; Castineiras, Alfonso; Remelli, Maurizio; Szewczuk, Zbigniew; Lis, Tadeusz; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5984–5998; doi:10.1039/c1dt00005e

data_7015696
_publ_section_title
;
 Kojic acid derivatives as powerful chelators for iron(iii) and
 aluminium(iii).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5984
_journal_page_last               5998
_journal_paper_doi               10.1039/c1dt00005e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C20 H18 O10'
_chemical_formula_sum            'C20 H18 O10'
_chemical_formula_weight         418.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.44(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.365(3)
_cell_length_b                   13.150(4)
_cell_length_c                   16.819(5)
_cell_measurement_reflns_used    5440
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     1830.0(10)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type
'Xcalibur PX kappa-geometry diffractometer with Onyx CCD camera'
_diffrn_measurement_method       'omega and phi'
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1730
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15699
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                3013
_reflns_number_total             6356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt00005e.txt
_cod_data_source_block           jola0
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015696