1,3,4,6-Tetra-<i>O</i>-acetyl-2-deoxy-2-tetrachlorophthalimido-α-<small>D</small>-glucopyranoside
Yu, Chu-Yi; Qiao, Yan; Gao, Hong-Yun; Acta Crystallographica Section E 62 (2006) o5123–o5124; doi:10.1107/S160053680604236X

data_2211025
_publ_section_title
1,3,4,6-Tetra-<i>O</i>-acetyl-2-deoxy-2-tetrachlorophthalimido-\a-<small>D</small>-glucopyranoside
_journal_coeditor_code           HB2166
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5123
_journal_page_last               o5124
_journal_paper_doi               10.1107/S160053680604236X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H19 Cl4 N O11'
_chemical_formula_moiety         'C22 H19 Cl4 N O11'
_chemical_formula_sum            'C22 H19 Cl4 N O11'
_chemical_formula_weight         615.18
_chemical_name_systematic
;
1,3,4,6-Tetra-O-acetyl-2-deoxy-2-tetrachlorophthalimido-\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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5347(13)
_cell_length_b                   18.7090(17)
_cell_length_c                   25.559(2)
_cell_measurement_reflns_used    5215
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_cell_volume                     2646.6(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1997)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details 'Flack (1983), 1830 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_coef       0.0086(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4012
_reflns_number_total             4543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        2646.7(7)
_cod_database_code               2211025
_cod_database_fobs_code          2211025