N-Glycosylamines of 4,6-O-ethylidene-α-D-glucopyranose: synthesis, characterisation and structure of CO2H, Cl and F ortho-substituted phenyl derivatives and metal ion complexes of the CO2H derivative†
Sah, Ajay K.; Rao, Chebrolu P.; Saarenketo, Pauli K.; Wegelius, Elina K.; Rissanen, Kari; Kolehmainen, Erkki; Journal of the Chemical Society, Dalton Transactions  (2000) 3681–; doi:10.1039/b004854m

data_7009961
_publ_section_title
;
 N-Glycosylamines of 4,6-O-ethylidene-\a-D-glucopyranose: synthesis,
 characterisation and structure of CO2H, Cl and F ortho-substituted
 phenyl derivatives and metal ion complexes of the CO2H
 derivative&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3681
_journal_paper_doi               10.1039/b004854m
_journal_year                    2000
_chemical_formula_sum            'C8 H14 O6'
_chemical_formula_weight         206.19
_space_group_IT_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0120(10)
_cell_length_b                   6.7380(10)
_cell_length_c                   13.748(4)
_cell_measurement_temperature    173(2)
_cell_volume                     460.51(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      173(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1131
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             220
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.43(246)
_refine_ls_extinction_coef       0.0596(199)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_obs          0.0559
_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^)+(0.0661P)^2^+0.0083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1323
_refine_ls_wR_factor_obs         0.1142
_reflns_number_observed          696
_reflns_number_total             1131
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004854m.txt
_cod_data_source_block           4,6-O-EGP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.0083P] 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^)+(0.0661P)^2^+0.0083P] 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        460.5(2)
_cod_database_code               7009961