#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004154
loop_
_publ_author_name
'Gainsford, G. J.'
'Furneaux, R. H.'
'Mason, J. M.'
'Tyler, P. C.'
_publ_section_title
;1,6-Anhydro-4-O-benzyl-3-deoxy-2-O-methyl-β-<small>D</small>-ribo-hexopyranose
 and
 1,6-Anhydro-4-O-benzyl-2-C-(2-cyanoethyl)-2,3-dideoxy-β-<small>D</small>-ribo-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       'ω 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/[σ²(F)+0.0006F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,1/4+z
y,-x,3/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) 1.3948(2) -.0386(2) .3739(1) .0324(4)
O(2) 1.2912(2) .3760(2) .3997(1) .0370(5)
O(4) .9763(2) .2271(2) .3351(1) .0257(4)
O(5) 1.1822(2) .0605(2) .4350(1) .0279(4)
C(1) 1.3381(2) .0953(3) .4145(2) .0273(6)
C(2) 1.3437(2) .2384(3) .3612(2) .0281(6)
C(3) 1.2409(3) .2100(3) .2903(2) .0272(6)
C(4) 1.0906(2) .1192(2) .3064(2) .0232(5)
C(5) 1.1228(2) -.0097(3) .3652(2) .0263(5)
C(6) 1.2589(3) -.1154(3) .3412(2) .0326(6)
C(7) 1.4067(3) .4481(4) .4462(2) .0475(9)
C(8) .8188(2) .1732(3) .3290(2) .0288(6)
C(9) .7553(2) .1730(2) .2476(1) .0215(5)
C(10) .7986(2) .2888(2) .1955(2) .0239(5)
C(11) .7326(3) .2924(3) .1219(2) .0294(6)
C(12) .6247(3) .1792(3) .0993(2) .0330(6)
C(13) .5819(3) .0633(3) .1511(2) .0341(7)
C(14) .6471(2) .0607(3) .2247(2) .0294(6)
H(1) 1.401(3) .108(3) .460(2) .018(6)
H(2) 1.454(3) .249(3) .347(2) .022(6)
H(3A) 1.212(4) .313(4) .264(2) .044(8)
H(3B) 1.301(3) .151(4) .252(2) .036(7)
H(4) 1.056(3) .077(3) .258(2) .027(7)
H(5) 1.029(3) .079(3) .380(2) .035(7)
H(6A) 1.272(3) -.125(3) .290(2) .019(6)
H(6B) 1.253(4) -.221(4) .371(2) .054(9)
H(7A) 1.366(4) .552(4) .459(2) .048(9)
H(7B) 1.498(5) .458(5) .416(3) .075(12)
H(7C) 1.415(5) .369(6) .500(3) .093(15)
H(8A) .754(3) .241(3) .359(2) .030(7)
H(8B) .805(3) .071(4) .354(2) .029(7)
H(10) .872(4) .366(4) .214(2) .037(7)
H(11) .760(4) .375(4) .086(2) .043(8)
H(12) .585(3) .181(3) .050(2) .031(7)
H(13) .516(4) -.019(4) .139(2) .050(9)
H(14) .617(3) -.016(4) .259(2) .041(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) O(1) C(6) 106.5(2) yes
C(4) O(4) C(8) 114.2(2) yes
O(1) C(1) O(5) 106.0(2) yes
O(5) C(1) C(2) 110.5(2) yes
O(2) C(2) C(3) 109.1(2) yes
C(2) C(3) C(4) 114.6(2) yes
O(4) C(4) C(5) 110.7(2) yes
O(5) C(5) C(4) 108.9(2) yes
C(4) C(5) C(6) 112.4(2) yes
O(4) C(8) C(9) 114.1(2) yes
C(8) C(9) C(14) 120.4(2) yes
C(9) C(10) C(11) 120.2(2) yes
C(11) C(12) C(13) 119.3(2) yes
C(9) C(14) C(13) 121.1(2) yes
C(2) O(2) C(7) 114.0(2) yes
C(1) O(5) C(5) 102.00(10) yes
O(1) C(1) C(2) 109.3(2) yes
O(2) C(2) C(1) 111.4(2) yes
C(1) C(2) C(3) 109.9(2) yes
O(4) C(4) C(3) 108.1(2) yes
C(3) C(4) C(5) 109.7(2) yes
O(5) C(5) C(6) 101.9(2) yes
O(1) C(6) C(5) 103.6(2) yes
C(8) C(9) C(10) 120.7(2) yes
C(10) C(9) C(14) 118.8(2) yes
C(10) C(11) C(12) 120.6(2) yes
C(12) C(13) C(14) 120.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.427(3) yes
O(1) C(6) 1.447(3) yes
O(4) C(4) 1.431(2) yes
O(5) C(1) 1.409(3) yes
C(1) C(2) 1.532(3) yes
C(3) C(4) 1.524(3) yes
C(5) C(6) 1.528(3) yes
C(9) C(10) 1.389(3) yes
C(10) C(11) 1.394(3) yes
C(12) C(13) 1.384(4) yes
O(2) C(2) 1.423(3) yes
O(2) C(7) 1.415(3) yes
O(4) C(8) 1.425(2) yes
O(5) C(5) 1.443(3) yes
C(2) C(3) 1.530(3) yes
C(4) C(5) 1.525(3) yes
C(8) C(9) 1.512(3) yes
C(9) C(14) 1.389(3) yes
C(11) C(12) 1.391(3) yes
C(13) C(14) 1.393(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(6) O(1) C(1) O(5) 25.5 yes
C(1) O(1) C(6) C(5) 1.7 yes
C(7) O(2) C(2) C(3) -156.9 yes
C(8) O(4) C(4) C(5) -79.3 yes
C(5) O(5) C(1) O(1) -43.2 yes
C(1) O(5) C(5) C(4) -76.4 yes
C(2) C(3) C(4) O(4) 82.0 yes
O(4) C(4) C(5) O(5) -60.5 yes
C(3) C(4) C(5) O(5) 58.7 yes
O(5) C(5) C(6) O(1) -27.2 yes
O(4) C(8) C(9) C(10) -35.3 yes
C(8) C(9) C(10) C(11) -176.4 yes
O(1) C(1) C(2) O(2) -178.8 yes
O(2) C(2) C(3) C(4) -85.5 yes
C(6) O(1) C(1) C(2) -93.6 yes
C(8) O(4) C(4) C(3) 160.5 yes
C(4) O(4) C(8) C(9) -72.6 yes
C(5) O(5) C(1) C(2) 75.0 yes
C(1) O(5) C(5) C(6) 42.6 yes
O(1) C(1) C(2) C(3) 60.1 yes
O(5) C(1) C(2) C(3) -56.1 yes
C(1) C(2) C(3) C(4) 36.9 yes
C(2) C(3) C(4) C(5) -38.8 yes
O(4) C(4) C(5) C(6) -172.7 yes
C(3) C(4) C(5) C(6) -53.5 yes
C(4) C(5) C(6) O(1) 89.3 yes
O(4) C(8) C(9) C(14) 147.6 yes
O(5) C(1) C(2) O(2) 64.9 yes
C(7) O(2) C(2) C(1) 81.6 yes
