#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100691.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_4100691
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            'C16 H18 F12 N2 O4 Zn'
_chemical_formula_weight         595.69
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.617(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.216(6)
_cell_length_b                   10.448(2)
_cell_length_c                   13.242(4)
_cell_measurement_temperature    280(2)
_cell_volume                     2427.2(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.630
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               4100691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn 0.5000 0.53494(4) 0.7500 0.0755(2) Uani 1 2 d S . .
F1A F 0.6711(3) 0.1402(4) 0.9506(4) 0.1457(18) Uani 0.744(5) 1 d P . .
F1B F 0.6129(9) 0.1030(13) 0.8773(12) 0.1457(18) Uani 0.256(5) 1 d P . .
F2A F 0.5479(4) 0.1268(8) 0.9037(8) 0.193(3) Uani 0.726(15) 1 d P . .
F2B F 0.5517(14) 0.1772(18) 0.946(3) 0.193(3) Uani 0.274(15) 1 d P . .
F3A F 0.665(2) 0.191(2) 0.9981(19) 0.174(2) Uani 0.161(6) 1 d P . .
F3B F 0.6059(3) 0.2372(4) 1.0307(3) 0.174(2) Uani 0.839(6) 1 d P . .
F4A F 0.7773(2) 0.3738(4) 0.7313(5) 0.1387(17) Uani 0.808(8) 1 d P . .
F4B F 0.7924(11) 0.437(2) 0.790(2) 0.1387(17) Uani 0.192(8) 1 d P . .
F5A F 0.7157(2) 0.5051(6) 0.6210(3) 0.1388(17) Uani 0.876(9) 1 d P . .
F5B F 0.7385(19) 0.417(5) 0.652(2) 0.1388(17) Uani 0.124(9) 1 d P . .
F6A F 0.7682(2) 0.5730(4) 0.7700(4) 0.1540(17) Uani 0.895(7) 1 d P . .
F6B F 0.733(2) 0.586(4) 0.691(4) 0.1540(17) Uani 0.105(7) 1 d P . .
O1 O 0.54058(12) 0.38618(19) 0.85851(18) 0.0823(6) Uani 1 1 d . . .
O2 O 0.60756(12) 0.52949(18) 0.7212(2) 0.0818(6) Uani 1 1 d . . .
N1 N 0.52882(16) 0.6853(2) 0.8617(2) 0.0814(8) Uani 1 1 d . . .
C1 C 0.59986(18) 0.3245(3) 0.8666(2) 0.0732(8) Uani 1 1 d . . .
C2 C 0.65939(18) 0.3489(3) 0.8225(3) 0.0779(8) Uani 1 1 d . . .
H2 H 0.7012 0.2940 0.8382 0.093 Uiso 1 1 calc R . .
C3 C 0.65944(16) 0.4508(3) 0.7562(3) 0.0684(7) Uani 1 1 d . . .
C4 C 0.6072(3) 0.2068(4) 0.9355(4) 0.1049(13) Uani 1 1 d . . .
C5 C 0.7312(2) 0.4767(4) 0.7227(4) 0.0907(10) Uani 1 1 d . . .
C6A C 0.5380(11) 0.8003(13) 0.7899(13) 0.0965(19) Uani 0.340(10) 1 d P . 1
H6A H 0.5470 0.8800 0.8289 0.116 Uiso 0.340(10) 1 calc PR . 1
H6B H 0.5792 0.7856 0.7577 0.116 Uiso 0.340(10) 1 calc PR . 1
C6B C 0.4954(6) 0.8031(6) 0.8059(6) 0.0965(19) Uani 0.660(10) 1 d P . 2
H6C H 0.5206 0.8775 0.8435 0.116 Uiso 0.660(10) 1 calc PR . 2
H6D H 0.4417 0.8078 0.8032 0.116 Uiso 0.660(10) 1 calc PR . 2
C7 C 0.6065(2) 0.6871(4) 0.9314(3) 0.1171(14) Uani 1 1 d . . .
H7A H 0.6416 0.7009 0.8888 0.140 Uiso 1 1 calc R . .
H7B H 0.6173 0.6031 0.9631 0.140 Uiso 1 1 calc R . .
C8 C 0.6231(3) 0.7826(4) 1.0159(4) 0.1340(16) Uani 1 1 d . . .
H8A H 0.6208 0.8668 0.9861 0.201 Uiso 1 1 calc R . .
H8B H 0.6732 0.7678 1.0612 0.201 Uiso 1 1 calc R . .
H8C H 0.5862 0.7756 1.0554 0.201 Uiso 1 1 calc R . .
H3 H 0.500(2) 0.665(3) 0.901(3) 0.103(13) 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
Zn1 O2 2.095(2) . ?
Zn1 O2 2.095(2) 2_656 ?
Zn1 O1 2.111(2) 2_656 ?
Zn1 O1 2.111(2) . ?
Zn1 N1 2.125(3) . ?
Zn1 N1 2.125(3) 2_656 ?
F1A F3A 0.85(2) . ?
F1A F1B 1.290(17) . ?
F1A C4 1.325(6) . ?
F1B F2A 1.345(14) . ?
F1B C4 1.351(15) . ?
F2A F2B 0.76(3) . ?
F2A C4 1.340(10) . ?
F2B C4 1.10(2) . ?
F2B F3B 1.42(3) . ?
F3A C4 1.16(4) . ?
F3A F3B 1.35(3) . ?
F3B C4 1.307(6) . ?
F4A F4B 1.00(2) . ?
F4A F5B 1.18(4) . ?
F4A C5 1.350(5) . ?
F4B C5 1.29(2) . ?
F4B F6A 1.487(18) . ?
F5A F5B 1.05(5) . ?
F5A F6B 1.23(3) . ?
F5A C5 1.334(6) . ?
F5B C5 1.15(3) . ?
F6A F6B 1.08(5) . ?
F6A C5 1.277(6) . ?
F6B C5 1.22(4) . ?
O1 C1 1.237(3) . ?
O2 C3 1.244(3) . ?
N1 C7 1.467(4) . ?
N1 C6B 1.479(7) . ?
N1 C6A 1.568(15) . ?
N1 H3 0.86(4) . ?
C1 C2 1.387(4) . ?
C1 C4 1.516(5) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C5 1.514(4) . ?
C6A C6A 1.50(4) 2_656 ?
C6A H6A 0.9700 . ?
C6A H6B 0.9700 . ?
C6B C6B 1.534(17) 2_656 ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7 C8 1.468(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
