1,6-Dibenzoyloxy-2:4,3:5-<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^3^:<i>O</i>^5^-bis(phenylboronoyloxy)-<small>D</small>-mannitol
Duggan, Peter D.; Humphrey, David G.; Price, David J.; Tyndall, Edward M.; Acta Crystallographica Section E 59 (2003) o372–o373; doi:10.1107/S1600536803004069

data_2202180
_publ_section_title
1,6-Dibenzoyloxy-2:4,3:5-<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^3^:<i>O</i>^5^-bis(phenylboronoyloxy)-<small>D</small>-mannitol
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o372
_journal_page_last               o373
_journal_paper_doi               10.1107/S1600536803004069
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C32 H28 B2 O8'
_chemical_formula_moiety         'C32 H28 B2 O8'
_chemical_formula_sum            'C32 H28 B2 O8'
_chemical_formula_weight         562.16
_chemical_name_systematic
;
D-Mannitol 1,6-dibenzoate-2:4, 3:5-O2:O4, O3:O5 bis(phenylboronate)
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.96460(10)
_cell_length_b                   18.0749(3)
_cell_length_c                   25.8911(6)
_cell_measurement_reflns_used    33223
_cell_measurement_temperature    123(2)
_cell_volume                     2791.31(9)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_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_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.128
_diffrn_reflns_av_sigmaI/netI    0.105
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33146
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details unk
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.1628P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                2524
_reflns_number_total             3926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6093.cif
_cod_data_source_block           I
_cod_database_code               2202180
_cod_database_fobs_code          2202180