Sugar vanadates: synthesis and characterisation of mannopyranoside and ribofuranoside esters incorporating VO3+
Rajak, Kajal Krishna; Rath, Sankar Prasad; Mondal, Sujit; Chakravorty, Animesh; Journal of the Chemical Society, Dalton Transactions  (1999) 2537–; doi:10.1039/a902632k

data_7027434
_publ_section_title
;
 Sugar vanadates: synthesis and characterisation of mannopyranoside and
 ribofuranoside esters incorporating VO3+
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2537
_journal_paper_doi               10.1039/a902632k
_journal_year                    1999
_chemical_formula_sum            'C21 H27 N O10 V'
_chemical_formula_weight         504.37
_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                 91.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.789(3)
_cell_length_b                   18.534(5)
_cell_length_c                   13.689(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2482.6(12)
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4381
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       parallopiped
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_obs          0.0649
_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^)+(0.0678P)^2^+2.7983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         0.1396
_reflns_number_observed          2828
_reflns_number_total             4060
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902632ksup1.cif
_cod_data_source_block           VO(Hm)(L)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+2.7983P] 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^)+(0.0678P)^2^+2.7983P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2483(1)
_cod_original_sg_symbol_H-M      p2(1)
_cod_database_code               7027434