1,6-Anhydro-4-<i>O</i>-benzyl-3-deoxy-2-<i>O</i>-methyl-β-<small>D</small>-<i>ribo</i>-hexopyranose and 1,6-Anhydro-4-<i>O</i>-benzyl-2-<i>C</i>-(2-cyanoethyl)-2,3-dideoxy-β-<small>D</small>-<i>ribo</i>-hexopyranose
Gainsford, G. J.; Furneaux, R. H.; Mason, J. M.; Tyler, P. C.; Acta Crystallographica Section C 51 (1995) 2418–2421; doi:10.1107/S0108270195007256

data_2004154
_publ_section_title
;1,6-Anhydro-4-<i>O</i>-benzyl-3-deoxy-2-<i>O</i>-methyl-\b-<small>D</small>-<i>ribo</i>-hexopyranose
 and
 1,6-Anhydro-4-<i>O</i>-benzyl-2-<i>C</i>-(2-cyanoethyl)-2,3-dideoxy-\b-<small>D</small>-<i>ribo</i>-hexopyranose
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2418
_journal_page_last               2421
_journal_paper_doi               10.1107/S0108270195007256
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.3
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.535(2)
_cell_length_b                   8.535(2)
_cell_length_c                   17.339(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    138
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      4.8
_cell_volume                     1263.1(6)
_diffrn_measurement_device       'Nicolet R3m four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2205
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   unavailable
_refine_ls_hydrogen_treatment    'refall isotropically'
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1604
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1604
_reflns_number_total             1886
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1035.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0006F^2^]' 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^(F)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1263.0(7)
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2004154