Metal chelation by the common 2-amino-2-deoxy-, 2-N-acetylamino-2-deoxy-, and 2-deoxy-hexoses.
Schwarz, Thomas; Hess, David; Klüfers, Peter; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5544–5555; doi:10.1039/c002711a

data_7025674
_publ_section_title
;
 Metal chelation by the common 2-amino-2-deoxy-, 2-N-acetylamino-2-deoxy-,
 and 2-deoxy-hexoses.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5544
_journal_page_last               5555
_journal_paper_doi               10.1039/c002711a
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source
;
20 mg (0.12 mmol) 2-Deoxy-D-galactose werden in
1.22 mL (0.36 mmol) einer 0.3 M Pd-en aufgel\"ost und etwa 20 Stunden
im Eisbad geruehrt. Nach S\"attigung der L\"osung mit Aceton
entstehen nach ca. 2
Tagen schwach gelbe Kristalle.
;
_chemical_formula_moiety         'C10 H24 N4 O5 Pd2, 8(H2 O)'
_chemical_formula_sum            'C10 H40 N4 O13 Pd2'
_chemical_formula_weight         637.28
_chemical_name_common
;
[Pd2(en)2(2-Deoxy-/b-D-Galf1,3,5,6H-4)]*8H2O
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Pd_en_2-dGalf1,3,5,6H-4_lo119_schwarz
_audit_creation_date
;
'Wed Oct 31 13:16:36 2007'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.738(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1214(7)
_cell_length_b                   8.5521(10)
_cell_length_c                   12.8909(8)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4995
_cell_measurement_theta_min      3.6844
_cell_volume                     1115.31(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12615
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
J. de Meulenaer, H. Tompa, The absorption correction in crystal structure
analysis, Acta Cryst. 1965, 19, 1014-1018.
N. W. Alcock, Analytical Method for Absorption Correction, Crystallogr.
Comput. 1970, 271-278.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.8977(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.049(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                4664
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002711a.txt
_cod_data_source_block           13
_cod_original_cell_volume        1115.30(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7025674