Sugar Binding to VO3+. Synthesis and Structure of a New Mannopyranoside Vanadate
Kajal Krishna Rajak; Bharat Baruah; Sankar Prasad Rath; Animesh Chakravorty; Inorganic Chemistry 39 (2000) 1598–1601; doi:10.1021/ic9910460

data_4320823
_publ_section_title
;
 Sugar Binding to VO3+. Synthesis and Structure of a New Mannopyranoside
 Vanadate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1598
_journal_page_last               1601
_journal_paper_doi               10.1021/ic9910460
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H27 N2 O9 V'
_chemical_formula_weight         586.46
_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                 97.66(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.357(7)
_cell_length_b                   9.613(5)
_cell_length_c                   12.326(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1333.7(13)
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2839
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            Dark_red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       PARALELLOPIPED
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         1.857
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.8384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1243
_refine_ls_wR_factor_obs         0.1012
_reflns_number_observed          1965
_reflns_number_total             2524
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9910460.cif
_cod_data_source_block           VO(alpha-D-HMeBMP)(bsal)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.8384P] 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^)+(0.0297P)^2^+1.8384P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320823