Carbohydrate Binding to VO3+. Sugar Vanadate Esters Incorporating l-Amino Acid Schiff Bases as Coligands
Kajal Krishna Rajak; Sankar Prasad Rath; Sujit Mondal; Animesh Chakravorty; Inorganic Chemistry 38 (1999) 3283–3289; doi:10.1021/ic981344h

data_4322124
_publ_section_title
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 Carbohydrate Binding to VO3+. Sugar Vanadate Esters Incorporating l-Amino
 Acid Schiff Bases as Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3283
_journal_page_last               3289
_journal_paper_doi               10.1021/ic981344h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C25 H32 N O11 V'
_chemical_formula_weight         573.46
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.98(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.645(4)
_cell_length_b                   7.022(2)
_cell_length_c                   15.500(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1356.9(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2782
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       parallopiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.245
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1891
_refine_ls_wR_factor_obs         0.1375
_reflns_number_observed          1912
_reflns_number_total             2626
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981344h_2.cif
_cod_data_source_block           VO(alpha-D-HMe3MP)(L-psal).H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.9695P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.9695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322124