Two halodeoxy sucrose analogues
Linden, Anthony; Lee, C. Kuan; Muhammad Sofian, A. S.; Acta Crystallographica Section C 57 (2001) 1363–1366; doi:10.1107/S0108270101017644

data_2012349
_publ_section_title
;
 Two halodeoxy sucrose analogues
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1363
_journal_page_last               1366
_journal_paper_doi               10.1107/S0108270101017644
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H21 Br O10'
_chemical_formula_moiety         'C12 H21 Br O10'
_chemical_formula_sum            'C12 H21 Br O10'
_chemical_formula_weight         405.19
_chemical_melting_point          422
_chemical_name_systematic
;
4-bromo-4-deoxysucrose
;
_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'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   10.45160(10)
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_cell_length_c                   12.55990(10)
_cell_measurement_reflns_used    39393
_cell_measurement_temperature    160.0(10)
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_cell_measurement_theta_min      1.0
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_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)'
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_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 .999
_diffrn_measured_fraction_theta_max .999
_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
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_diffrn_reflns_av_sigmaI/netI    .0165
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  .693
_exptl_absorpt_correction_T_min  .556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
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_refine_diff_density_min         -.257
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.005(4)
_refine_ls_extinction_coef       .0045(4)
_refine_ls_extinction_method     SHELXL97
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          .0183
_refine_ls_R_factor_gt           .0173
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.5248P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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