Equilibrium and structure of the Al(III)-ethylenediamine-N,N'-bis(3-hydroxy-2-propionate) (EDBHP) complex. A multi-method study by potentiometry, NMR, ESI MS and X-ray diffraction.
Jószai, Róbert; Kerekes, Imola; Satoshi, Igarashi; Sawada, Kiyoshi; Zékány, László; Tóth, Imre; Dalton transactions (Cambridge, England : 2003)  (2006) 3221–3227; doi:10.1039/b517192j

data_7007080
_publ_section_title
;
 Equilibrium and structure of the
 Al(III)-ethylenediamine-N,N'-bis(3-hydroxy-2-propionate) (EDBHP)
 complex. A multi-method study by potentiometry, NMR, ESI MS and X-ray
 diffraction.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3221
_journal_page_last               3227
_journal_paper_doi               10.1039/b517192j
_journal_year                    2006
_chemical_formula_moiety         '(C16 H30 Al2 N4 O14), 2(H2 O)'
_chemical_formula_sum            'C16 H34 Al2 N4 O16'
_chemical_formula_weight         592.42
_chemical_name_common            '[Al2(OH)2(EDDHPA)2].2(H2O)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.594(7)
_cell_angle_beta                 88.023(7)
_cell_angle_gamma                82.037(6)
_cell_formula_units_Z            3
_cell_length_a                   11.294(1)
_cell_length_b                   11.964(2)
_cell_length_c                   14.631(2)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.8
_cell_volume                     1878.2(4)
_computing_cell_refinement       'RAPID-AUTO ver.1.06'
_computing_data_collection       'RAPID-AUTO ver.1.06'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8260
_diffrn_measured_fraction_theta_max 0.8260
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19046
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       0.127(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11289
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.0432
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                6906
_reflns_number_total             11289
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b517192j.txt
_cod_data_source_block           '[Al2(OH)2(EDBHP)2].2H2O'
_cod_original_cell_volume        1878.1(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C16 H34 Al2 N4 O16 '
_cod_database_code               7007080