2,2',3,3'-Tetra-<i>O</i>-acetyl-4,4',6,6'-tetradeoxy-α,α-<i>xylo</i>-trehalose
Linden, Anthony; Lee, C.-Kuan; Acta Crystallographica Section C 50 (1994) 1108–1112; doi:10.1107/S010827019400082X

data_2009886
_publ_section_title
2,2',3,3'-Tetra-<i>O</i>-acetyl-4,4',6,6'-tetradeoxy-\a,\a-<i>xylo</i>-trehalose
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1108
_journal_page_last               1112
_journal_paper_doi               10.1107/S010827019400082X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(C20 H30 O11)0.841, (C20 H29 Cl1 O11)0.159'
_chemical_formula_sum            'C20 H29.841 Cl0.159 O11'
_chemical_formula_weight         451.92
_chemical_name_common
;2,2',3,3'-tetra-O-acetyl-4,4',6,6'-tetradeoxy-\a,\a-xylotrehalose
 (I),
2,2',3,3'-tetra-O-acetyl-6-chloro-4,4',6,6'-tetradeoxy-\a,\a-xylotrehalose,
 (II)
;
_chemical_name_systematic
;2,3-di-O-acetyl-4,6-dideoxy-\a-D-xylohexopyranosyl
 2,3-di-O-acetyl-4,6-
dideoxy-\a-D-xylohexopyranoside (I),
 2,3-di-O-acetyl-6-chloro-4,6-dideoxy-\a-D-
xylohexopyranosyl
 2,3-di-O-acetyl-4,6-dideoxy-\a-D-xylohexopyranoside (II)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.446(3)
_cell_length_b                   9.390(2)
_cell_length_c                   11.130(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     2450.4(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
;
PROCESS TEXSAN (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
FINISH TEXSAN
;
_computing_structure_refinement
;
LS TEXSAN
;
_computing_structure_solution
'direct methods in SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4655
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.144
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   'empirical (DIFABSl; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             962.2
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to agree with the known chirality at
C(5) as established by the synthesis of the compound.
;
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   2.688
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.005F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0505
_refine_ls_wR_factor_obs         0.0477
_reflns_number_observed          3016
_reflns_number_total             4533
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            na1072.cif
_cod_data_source_block           L9302
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.005F~o~)^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~o~)+(0.005F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2450.3(7)
_cod_database_code               2009886