3-<i>O</i>-Benzoyl-4,6;4',6'-di-<i>O</i>-benzylidene-2,2'-dideoxy-α,α-<i>ribo</i>-trehalose
Linden, A.; Lee, C. K.; Acta Crystallographica Section C 51 (1995) 747–751; doi:10.1107/S010827019401440X

data_2003304
_publ_section_title
3-<i>O</i>-Benzoyl-4,6;4',6'-di-<i>O</i>-benzylidene-2,2'-dideoxy-\a,\a-<i>ribo</i>-trehalose
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              747
_journal_page_last               751
_journal_paper_doi               10.1107/S010827019401440X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Crystals of (I) were grown by slow evaporation of an aqueous acetone solution
at room temperature.
;
_chemical_formula_moiety         'C33 H34 O10'
_chemical_formula_sum            'C33 H34 O10'
_chemical_formula_weight         590.63
_chemical_name_common
' 3-O-benzoyl-4,6:4',6'-di-O-benzylidene-2,2'-dideoxy-\a,\a-ribotrehalose'
_chemical_name_systematic
; 3-O-benzoyl-4,6-O-benzylidene-2-deoxy-\a-D-ribohexopyranosyl 4,6-O-
benzylidene-2-deoxy-\a-D-ribohexopyranoside
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.604(6)
_cell_length_b                   9.994(4)
_cell_length_c                   16.072(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      18.5
_cell_volume                     1498.9(12)
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_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    'SHELXS86 direct methods (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  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4849
_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    0.0905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.577
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_obs          0.0416
_refine_ls_shift/esd_max         0.01
_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         0.0347
_refine_ls_wR_factor_obs         0.0317
_reflns_number_observed          3393
_reflns_number_total             4601
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            ab1243.cif
_cod_data_source_block           L9310
_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        1498.9(9)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003304