<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^5^-Bis(phenylboranediyl)-α-<small>D</small>-glucofuranose
Draffin, Scott P.; Duggan, Peter J.; Fallon, Gary D.; Tyndall, Edward M.; Acta Crystallographica Section E 61 (2005) o1733–o1735; doi:10.1107/S1600536805014480

data_2206008
_publ_section_title
<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^5^-Bis(phenylboranediyl)-\a-<small>D</small>-glucofuranose
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1733
_journal_page_last               o1735
_journal_paper_doi               10.1107/S1600536805014480
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H18 B2 O6'
_chemical_formula_moiety         'C18 H18 B2 O6'
_chemical_formula_sum            'C18 H18 B2 O6'
_chemical_formula_weight         351.94
_chemical_name_systematic
;
O^1^,O^2^:O^3^,O^5^-Bis(phenylboranediyl)-\a-D-glucofuranose
;
_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            4
_cell_length_a                   10.27060(10)
_cell_length_b                   12.5577(2)
_cell_length_c                   13.3708(2)
_cell_measurement_reflns_used    24578
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.6
_cell_volume                     1724.50(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'SCALEPACK and DENZO (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24578
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.427P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                2188
_reflns_number_total             2400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6421.cif
_cod_data_source_block           I
_cod_database_code               2206008
_cod_database_fobs_code          2206008