3-<i>O</i>-Acetyl-4-deoxy-4-iodo-β-<small>D</small>-fructofuranosyl 2,3,6-tri-<i>O</i>-acetyl-4-chloro-4-deoxy-α-<small>D</small>-glucopyranoside
Linden, Anthony; Lee, C. Kuan; Muhammad Sofian, A. S.; Acta Crystallographica Section C 57 (2001) 1098–1100; doi:10.1107/S0108270101009994

data_2012227
_publ_section_title
;3-<i>O</i>-Acetyl-4-deoxy-4-iodo-\b-<small>D</small>-fructofuranosyl
 2,3,6-tri-<i>O</i>-acetyl-4-chloro-4-deoxy-\a-<small>D</small>-glucopyranoside
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1098
_journal_page_last               1100
_journal_paper_doi               10.1107/S0108270101009994
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H28 Cl I O13'
_chemical_formula_moiety         'C20 H28 Cl I O13'
_chemical_formula_sum            'C20 H28 Cl I O13'
_chemical_formula_weight         638.77
_chemical_melting_point          386.5(5)
_chemical_name_systematic
;
3-O-acetyl-4-deoxy-4-iodo-\b-D-fructofuranosyl
2,3,6-tri-O-acetyl-4-chloro-4-deoxy-\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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.84070(10)
_cell_length_b                   10.55620(10)
_cell_length_c                   28.2974(4)
_cell_measurement_reflns_used    39653
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     2640.83(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0437
_diffrn_reflns_av_sigmaI/netI    .0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27635
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  .786
_exptl_absorpt_correction_T_min  .679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.234
_refine_ls_abs_structure_details 'Flack (1983), 3319 Friedel pairs'
_refine_ls_abs_structure_Flack   -.021(14)
_refine_ls_extinction_coef       .0015(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .0443
_refine_ls_R_factor_gt           .0347
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0193P)^2^+2.6788P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0760
_reflns_number_gt                6659
_reflns_number_total             7621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1489.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '386-387' was changed to '386.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '386-387' was changed to '386.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012227
_cod_database_fobs_code          2012227