1,2:4,5-Di-<i>O</i>-isopropylidene-β-<small>D</small>-<i>erythro</i>-hexo-2,3-diulo-2,6-pyranose
Marián Ďurík; Vratislav Langer; Dalma Gyepesová; Júlia Mičová; Bohumil Steiner; Miroslav Koóš; Acta Crystallographica Section E 57 (2001) o672–o674; doi:10.1107/S160053680101073X

data_2200467
_publ_section_title
1,2:4,5-Di-<i>O</i>-isopropylidene-\b-<small>D</small>-<i>erythro</i>-hexo-2,3-diulo-2,6-pyranose
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o672
_journal_page_last               o674
_journal_paper_doi               10.1107/S160053680101073X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H18 O6'
_chemical_formula_moiety         'C12 H18 O6'
_chemical_formula_sum            'C12 H18 O6'
_chemical_formula_weight         258.265
_chemical_name_systematic
;
1,2:4,5-di-O-isopropylidene-\b-D-erythro-hexo-2,3-diulo-2,6
-pyranose
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9909(2)
_cell_length_b                   10.5488(2)
_cell_length_c                   11.3876(2)
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.82
_cell_volume                     1298.07(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'XFPA98 (Pavel\<c\'ik, 1999)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans 0.30\% frames, 30 s each'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0235
_diffrn_reflns_av_sigmaI/netI    .0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13132
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .106
_exptl_absorpt_correction_T_max  .9843
_exptl_absorpt_correction_T_min  .9440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .15
_refine_diff_density_max         .154
_refine_diff_density_min         -.120
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.2(8)
_refine_ls_extinction_coef       .0159(17)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          .0520
_refine_ls_R_factor_gt           .0356
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0759P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0914
_reflns_number_gt                3804
_reflns_number_total             4781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200467
_cod_database_fobs_code          2200467