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_2102566
_publ_section_title
;
 Supramolecular structures of substituted \a,\a'-trehalose derivatives
;
_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         'C26 H38 O21 S2'
_chemical_formula_sum            'C26 H38 O21 S2'
_chemical_formula_weight         750.68
_chemical_name_systematic
;
2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-methylsulfonyl-\a,\a'-trehalose
;
_space_group_IT_number           5
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_symmetry_space_group_name_H-M   'C 1 2 1'
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_cell_angle_beta                 99.4537(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.3279(8)
_cell_length_b                   8.9299(4)
_cell_length_c                   8.8382(4)
_cell_measurement_reflns_used    3048
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.27
_cell_volume                     1660.43(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.983
_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_min       -11
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_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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'w=1/[\s^2^(Fo^2^)+(0.1014P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                2781
_reflns_number_total             3048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na5016.cif
_cod_data_source_block           (5)
_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 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2102566