1,3(<i>R</i>):4,6(<i>R</i>)-Di-<i>O</i>-benzylidene-<small>D</small>-mannitol
Xiao, Yingxin; Voll, Ronald J.; Billodeaux, Damon R.; Fronczek, Frank R.; Younathan, Ezzat S.; Acta Crystallographica Section C 56 (2000) 582–583; doi:10.1107/S0108270100001591

data_2010898
_publ_section_title
1,3(<i>R</i>):4,6(<i>R</i>)-Di-<i>O</i>-benzylidene-<small>D</small>-mannitol
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              582
_journal_page_last               583
_journal_paper_doi               10.1107/S0108270100001591
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C20 H22 O6'
_chemical_formula_sum            'C20 H22 O6'
_chemical_formula_weight         358.4
_chemical_name_systematic
;
1,3(R):4,6(R)-di-O-benzylidene-D-mannitol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.472(4)
_cell_length_b                   4.9237(10)
_cell_length_c                   9.956(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      44.7
_cell_measurement_theta_min      11.4
_cell_volume                     854.3(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4158
_diffrn_reflns_theta_full        74.98
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .851
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .668
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             380
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .24
_refine_diff_density_min         -.17
_refine_ls_abs_structure_details 'Flack (1983) '
_refine_ls_abs_structure_Flack   -.10(17)
_refine_ls_extinction_coef       .0112(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .933
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.1745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                1669
_reflns_number_total             1703
_reflns_threshold_expression     'I>2\s (I)'
_cod_data_source_file            da1113.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        854.4(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010898
_cod_database_fobs_code          2010898