Supramolecular structures of substituted α,α'-trehalose derivatives
Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.; Acta Crystallographica Section B 60 (2004) 461–471; doi:10.1107/S0108768104010912

data_2102567
_publ_section_title
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 Supramolecular structures of substituted \a,\a'-trehalose derivatives
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              461
_journal_page_last               471
_journal_paper_doi               10.1107/S0108768104010912
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C38 H46 O21 S2'
_chemical_formula_sum            'C38 H46 O21 S2'
_chemical_formula_weight         902.89
_chemical_name_systematic
;
2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-(4-toluenesulfonyl)-\a,\a'-trehalose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1484(9)
_cell_length_b                   21.1046(9)
_cell_length_c                   23.4224(14)
_cell_measurement_reflns_used    14269
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.96
_cell_volume                     8971.1(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.197
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_exptl_absorpt_correction_T_min  0.949
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
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'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            na5016.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
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_cod_database_code               2102567