#------------------------------------------------------------------------------
#$Date: 2017-02-21 11:56:21 +0200 (Tue, 21 Feb 2017) $
#$Revision: 192410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/06/4000644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000644
loop_
_publ_author_name
'Perles, Josefina'
'Iglesias, Marta'
'Martín-Luengo, Maria-Ángeles'
'Monge, M. Ángeles'
'Ruiz-Valero, Caridad'
'Snejko, Natalia'
_publ_section_title
;
 Metal−Organic Scandium Framework:  Useful Material for
 Hydrogen Storage and Catalysis
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5837
_journal_page_last               5842
_journal_paper_doi               10.1021/cm051362e
_journal_volume                  17
_journal_year                    2005
_chemical_formula_moiety         'C12 H6 O6 Sc'
_chemical_formula_sum            'C12 H6 O6 Sc'
_chemical_formula_weight         291.13
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.7433(5)
_cell_length_b                   20.7448(11)
_cell_length_c                   34.3664(18)
_cell_measurement_temperature    275(2)
_cell_volume                     6233.3(6)
_diffrn_ambient_temperature      275(2)
_exptl_crystal_density_diffrn    1.241
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4000644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.3750 0.8750 0.135677(9) 0.01548(12) Uani 1 2 d S . .
O1 O 0.50527(14) 0.79181(6) 0.13531(5) 0.0439(4) Uani 1 1 d . . .
O2 O 0.24530(14) 0.83425(8) 0.09257(4) 0.0481(4) Uani 1 1 d . . .
O3 O 0.24125(13) 0.83332(7) 0.17946(3) 0.0367(3) Uani 1 1 d . . .
C1 C 0.6250 0.76357(12) 0.1250 0.0317(5) Uani 1 2 d S . .
C2 C 0.6250 0.69190(12) 0.1250 0.0352(6) Uani 1 2 d S . .
C3 C 0.4891(2) 0.65830(11) 0.12549(10) 0.0589(7) Uani 1 1 d . . .
C5 C 0.04961(18) 0.78357(10) 0.21752(5) 0.0348(4) Uani 1 1 d . . .
C4 C 0.10219(18) 0.81972(9) 0.18230(4) 0.0309(4) Uani 1 1 d . . .
C6 C -0.1037(2) 0.76946(13) 0.22228(6) 0.0550(7) Uani 1 1 d . . .
C7 C 0.1532(2) 0.76415(13) 0.24527(6) 0.0542(7) Uani 1 1 d . . .
H7 H 0.263(3) 0.7754(11) 0.2411(7) 0.065(7) Uiso 1 1 d . . .
H6 H -0.174(3) 0.7859(11) 0.2043(7) 0.060(7) Uiso 1 1 d . . .
H3 H 0.401(3) 0.6811(14) 0.1252(9) 0.085(9) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O2 2.0482(12) . ?
Sc1 O2 2.0482(12) 2_565 ?
Sc1 O1 2.0678(12) 2_565 ?
Sc1 O1 2.0678(13) . ?
Sc1 O3 2.0928(11) 2_565 ?
Sc1 O3 2.0928(11) . ?
O1 C1 1.2508(17) . ?
O2 C4 1.2443(19) 11_454 ?
O3 C4 1.2520(19) . ?
C1 O1 1.2508(17) 11_554 ?
C1 C2 1.487(4) . ?
C2 C3 1.377(2) . ?
C2 C3 1.377(2) 11_554 ?
C3 C3 1.382(4) 8_554 ?
C5 C7 1.376(2) . ?
C5 C6 1.382(2) . ?
C5 C4 1.496(2) . ?
C4 O2 1.2443(19) 11_454 ?
C6 C7 1.385(2) 21_565 ?
C7 C6 1.385(2) 21_565 ?
