data_0-TOPOS_GLUCIT01_feb;10/3/o6
_database_code_CSD                  GLUCIT01
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        feb;10/3/o6
_chemical_name_systematic
;
D-Glucitol. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.B:STRUCT.CRYSTALLOGR.CRYST.CHEM.'
_citation_year                      1971
_citation_journal_volume            27
_citation_page_first                2393
_citation_special_details
;
Experiment details: alpha polymorphTHERE MAY BE A SLIGHT ERROR IN THE
 COORDINATES OF H(C4), OR AN ERROR IN THEBOND LENGTH TABLE. WE CALCUL
ATE C4 - H(C4) AT 1.005A, VALUE GIVEN 1.090A. Experiment details: The
 study was carried out at room temperature,in the range 283-303K. Fil
e: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H14O6| 
;
loop_
_publ_author_name
'Park Y.J.'
'Jeffrey G.A.'
'Hamilton W.C.'
_cell_length_a                      8.677
_cell_length_b                      9.311
_cell_length_c                      9.727
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        785.8594
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21 21 21'
_symmetry_Int_Tables_number         19
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc 4 0.28439 0.90702 0.60745 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
Sc1 Sc1 5.1969 1 0 0 0 2 0 2 -1 v 4
Sc1 Sc1 7.9990 1 0 0 0 3 -1 2 1 v 4
Sc1 Sc1 5.6340 1 0 0 0 3 0 1 1 v 4
Sc1 Sc1 6.5851 1 0 0 0 4 1 0 1 v 4
Sc1 Sc1 9.3110 1 0 0 0 1 0 1 0 v 4
#End of data_0-TOPOS_GLUCIT01_feb;10/3/o6