2,2',3,3'-Tetra-<i>O</i>-acetyl-6,6'-dichloro-4,4',6,6'-tetradeoxy-α,α-trehalose
Lee, C. Kuan; Koh, Lip Lin; Xu, Yan; Linden, Anthony; Acta Crystallographica Section C 50 (1994) 915–919; doi:10.1107/S0108270193012910

data_2009808
_publ_section_title
2,2',3,3'-Tetra-<i>O</i>-acetyl-6,6'-dichloro-4,4',6,6'-tetradeoxy-\a,\a-trehalose
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              915
_journal_page_last               919
_journal_paper_doi               10.1107/S0108270193012910
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H28 Cl2 O11'
_chemical_formula_sum            'C20 H28 Cl2 O11'
_chemical_formula_weight         515.34
_chemical_name_common
' 2,2'3,3'-tetra-O-acetyl-6,6'-dichloro-4,4',6,6'-tetradeoxy-\a,\a-trehalose'
_chemical_name_systematic
; 2,3-di-O-acetyl-6-chloro-4,6-dideoxy-\a-D-glucopyranosyl 2,3-di-O-acetyl-6-
chloro-4,6-dideoxy-\a-D-glucopyranoside
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.201(3)
_cell_length_b                   40.167(2)
_cell_length_c                   11.099(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15.5
_cell_volume                     4993.6(19)
_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 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  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7235
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  1.053
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_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     none
_refine_ls_goodness_of_fit_obs   2.125
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     595
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.004
_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         0.0536
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          4201
_reflns_number_total             7084
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            pa1081.cif
_cod_data_source_block           L9306
_cod_depositor_comments
;
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        4994(2)
_cod_database_code               2009808