data_3000064
loop_
_publ_author_name
'Patyk-Kazmierczak, E.'
'Warren, M.'
'Allan, D.'
'Andrzej Katrusiak'
_journal_name_full               'To be published'
_diffrn_ambient_temperature      295(2)
_cell_measurement_temperature    295(2)
_diffrn_ambient_pressure         2490000
_chemical_name_systematic        α-D-mannopyranose
_chemical_name_common            'α-D-mannose '
_chemical_formula_sum            'C6 H12 O6'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_length_a                   22.17(3)
_cell_length_b                   9.0674(14)
_cell_length_c                   6.7123(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1349.3(19)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1288
_refine_ls_goodness_of_fit_ref   1.053
_cod_hold_until_date             2017-05-30
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
