#------------------------------------------------------------------------------
#$Date: 2016-02-25 08:43:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176914 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100693.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_4100693
loop_
_publ_author_name
'Emmanuel Terazzi'
'Stephane Torelli'
'Jean-Pierre Rivera'
'Jean-Marc Benech'
'Gerald Bernardinelli'
'Cyril Bourgogne'
'Bertrand Donnio'
'Daniel Guillon'
'Daniel Imbert'
'Jean-Claude Bunzli'
'Andre Pinto'
'Damien Jeannerat'
'Claude Piguet'
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C23 H8 Al F15 O2'
_chemical_formula_weight         628.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.284(14)
_cell_length_b                   12.623(10)
_cell_length_c                   20.466(16)
_cell_measurement_temperature    173(2)
_cell_volume                     4723(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.767
_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_database_code               4100693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Al1 Al 0.05825(4) 0.95927(7) 0.17026(4) 0.0360(2) Uani 1 1 d . . .
O1 O 0.12718(10) 0.88745(16) 0.12468(9) 0.0429(5) Uani 1 1 d . . .
O2 O 0.16856(11) 0.80256(18) 0.03835(11) 0.0580(6) Uani 1 1 d . . .
C1 C 0.09600(15) 0.9868(2) 0.25969(13) 0.0359(7) Uani 1 1 d . . .
C2 C 0.16677(16) 0.9788(2) 0.28176(14) 0.0407(7) Uani 1 1 d . . .
C3 C 0.18857(16) 1.0098(2) 0.34379(15) 0.0436(8) Uani 1 1 d . . .
C4 C 0.13798(17) 1.0509(2) 0.38544(14) 0.0422(7) Uani 1 1 d . . .
C5 C 0.06716(16) 1.0635(2) 0.36574(13) 0.0386(7) Uani 1 1 d . . .
C6 C 0.04821(14) 1.0315(2) 0.30436(13) 0.0352(7) Uani 1 1 d . . .
C7 C 0.04620(15) 1.1001(2) 0.12795(12) 0.0342(7) Uani 1 1 d . . .
C8 C 0.10712(16) 1.1587(2) 0.11108(13) 0.0404(7) Uani 1 1 d . . .
C9 C 0.10498(17) 1.2600(3) 0.08676(13) 0.0434(8) Uani 1 1 d . . .
C10 C 0.0382(2) 1.3061(2) 0.07704(14) 0.0467(8) Uani 1 1 d . . .
C11 C -0.02503(17) 1.2527(2) 0.09305(14) 0.0423(7) Uani 1 1 d . . .
C12 C -0.01896(15) 1.1520(2) 0.11813(13) 0.0376(7) Uani 1 1 d . . .
C13 C -0.03257(15) 0.8732(2) 0.16248(13) 0.0365(7) Uani 1 1 d . . .
C14 C -0.07009(15) 0.8701(2) 0.10365(13) 0.0366(7) Uani 1 1 d . . .
C15 C -0.13925(16) 0.8309(2) 0.09607(13) 0.0384(7) Uani 1 1 d . . .
C16 C -0.17511(15) 0.7898(2) 0.14942(14) 0.0387(7) Uani 1 1 d . . .
C17 C -0.14012(16) 0.7878(2) 0.20862(14) 0.0386(7) Uani 1 1 d . . .
C18 C -0.07079(16) 0.8278(2) 0.21356(13) 0.0375(7) Uani 1 1 d . . .
C19 C 0.14719(15) 0.8020(3) 0.09891(15) 0.0433(8) Uani 1 1 d . . .
C20 C 0.1684(2) 0.9024(3) 0.00370(17) 0.0777(12) Uani 1 1 d . . .
H20A H 0.1853 0.8912 -0.0412 0.117 Uiso 1 1 calc R . .
H20B H 0.2010 0.9524 0.0258 0.117 Uiso 1 1 calc R . .
H20C H 0.1186 0.9312 0.0030 0.117 Uiso 1 1 calc R . .
C21 C 0.15079(16) 0.7002(3) 0.1315(2) 0.0536(9) Uani 1 1 d . . .
C22 C 0.14849(18) 0.7002(3) 0.1964(2) 0.0773(12) Uani 1 1 d . . .
H22A H 0.1446 0.7652 0.2195 0.093 Uiso 1 1 calc R . .
H22B H 0.1507 0.6351 0.2197 0.093 Uiso 1 1 calc R . .
C23 C 0.16024(19) 0.6049(3) 0.0900(2) 0.0923(14) Uani 1 1 d . . .
H23A H 0.1617 0.5416 0.1177 0.138 Uiso 1 1 calc R . .
H23B H 0.2061 0.6106 0.0655 0.138 Uiso 1 1 calc R . .
H23C H 0.1192 0.5994 0.0594 0.138 Uiso 1 1 calc R . .
F2 F 0.21953(9) 0.93978(14) 0.24233(8) 0.0577(5) Uani 1 1 d . . .
F3 F 0.25892(10) 1.00111(15) 0.36243(9) 0.0693(6) Uani 1 1 d . . .
F4 F 0.15857(10) 1.08185(14) 0.44581(8) 0.0634(5) Uani 1 1 d . . .
F5 F 0.01816(9) 1.10993(13) 0.40607(8) 0.0553(5) Uani 1 1 d . . .
F6 F -0.02237(8) 1.04764(13) 0.28550(8) 0.0526(5) Uani 1 1 d . . .
F8 F 0.17444(9) 1.11609(13) 0.12029(8) 0.0525(5) Uani 1 1 d . . .
F9 F 0.16660(10) 1.31453(14) 0.07405(9) 0.0643(5) Uani 1 1 d . . .
F10 F 0.03335(11) 1.40605(14) 0.05423(9) 0.0670(5) Uani 1 1 d . . .
F11 F -0.09061(10) 1.29904(14) 0.08535(9) 0.0643(5) Uani 1 1 d . . .
F12 F -0.08303(8) 1.10406(13) 0.13531(8) 0.0519(5) Uani 1 1 d . . .
F14 F -0.03710(9) 0.91124(14) 0.04982(7) 0.0506(5) Uani 1 1 d . . .
F15 F -0.17435(9) 0.83501(14) 0.03820(7) 0.0568(5) Uani 1 1 d . . .
F16 F -0.24351(9) 0.75250(14) 0.14369(8) 0.0560(5) Uani 1 1 d . . .
F17 F -0.17499(9) 0.74606(14) 0.26087(8) 0.0566(5) Uani 1 1 d . . .
F18 F -0.03880(9) 0.82359(14) 0.27324(7) 0.0544(5) Uani 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
Al1 O1 1.811(2) . ?
Al1 C1 1.987(3) . ?
Al1 C7 1.990(3) . ?
Al1 C13 1.991(3) . ?
O1 C19 1.255(3) . ?
O2 C19 1.299(4) . ?
O2 C20 1.446(4) . ?
C1 C2 1.374(4) . ?
C1 C6 1.385(4) . ?
C2 F2 1.351(3) . ?
C2 C3 1.387(4) . ?
C3 F3 1.346(3) . ?
C3 C4 1.360(4) . ?
C4 F4 1.350(3) . ?
C4 C5 1.365(4) . ?
C5 F5 1.352(3) . ?
C5 C6 1.364(4) . ?
C6 F6 1.362(3) . ?
C7 C12 1.374(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.373(4) . ?
C8 F8 1.356(3) . ?
C9 F9 1.346(3) . ?
C9 C10 1.368(4) . ?
C10 F10 1.348(3) . ?
C10 C11 1.378(4) . ?
C11 F11 1.344(3) . ?
C11 C12 1.375(4) . ?
C12 F12 1.365(3) . ?
C13 C18 1.382(4) . ?
C13 C14 1.386(4) . ?
C14 F14 1.359(3) . ?
C14 C15 1.367(4) . ?
C15 F15 1.348(3) . ?
C15 C16 1.375(4) . ?
C16 F16 1.341(3) . ?
C16 C17 1.370(4) . ?
C17 F17 1.352(3) . ?
C17 C18 1.368(4) . ?
C18 F18 1.355(3) . ?
C19 C21 1.450(5) . ?
C21 C22 1.329(5) . ?
C21 C23 1.483(5) . ?
