#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100690.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_4100690
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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2588(8)
_cell_length_b                   10.3996(6)
_cell_length_c                   17.3331(10)
_cell_measurement_temperature    153(2)
_cell_volume                     2266.0(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.746
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn Zn 0.595167(13) 0.108741(15) 0.843534(10) 0.02659(6) Uani 1 1 d . . .
F1 F 0.64867(8) -0.24391(10) 1.01551(7) 0.0463(3) Uani 1 1 d . . .
F2 F 0.78177(10) -0.29022(10) 0.97556(7) 0.0528(3) Uani 1 1 d . . .
F3 F 0.80695(9) -0.19748(10) 1.09056(6) 0.0461(3) Uani 1 1 d . . .
F4 F 0.97579(8) 0.21038(11) 0.92621(7) 0.0489(3) Uani 1 1 d . . .
F5 F 0.89377(9) 0.32931(10) 0.98733(8) 0.0550(3) Uani 1 1 d . . .
F6 F 0.98959(9) 0.17049(12) 1.05007(7) 0.0597(3) Uani 1 1 d . . .
F7 F 0.67529(16) 0.48554(12) 1.06460(8) 0.0856(5) Uani 1 1 d . . .
F8 F 0.73530(10) 0.29315(14) 1.09105(7) 0.0646(3) Uani 1 1 d . . .
F9 F 0.57792(11) 0.33782(13) 1.08899(7) 0.0603(3) Uani 1 1 d . . .
F10 F 0.55708(14) 0.62152(10) 0.79550(8) 0.0705(4) Uani 1 1 d . . .
F11 F 0.56960(12) 0.49790(12) 0.70109(7) 0.0596(3) Uani 1 1 d . . .
F12 F 0.42424(10) 0.50933(15) 0.72794(9) 0.0763(4) Uani 1 1 d . . .
O1 O 0.64696(9) -0.05924(10) 0.91224(7) 0.0321(2) Uani 1 1 d . . .
O2 O 0.75750(8) 0.16111(10) 0.88330(6) 0.0319(2) Uani 1 1 d . . .
O3 O 0.59368(9) 0.20607(10) 0.95103(6) 0.0321(2) Uani 1 1 d . . .
O4 O 0.55290(9) 0.28756(10) 0.78663(6) 0.0326(2) Uani 1 1 d . . .
N2 N 0.59706(11) 0.02402(12) 0.73115(8) 0.0322(3) Uani 1 1 d . . .
N1 N 0.43362(10) 0.04148(13) 0.81089(8) 0.0323(3) Uani 1 1 d . . .
C1 C 0.74240(12) -0.20135(15) 1.01372(10) 0.0322(3) Uani 1 1 d . . .
C2 C 0.73218(12) -0.07181(14) 0.96914(9) 0.0278(3) Uani 1 1 d . . .
C3 C 0.81823(12) 0.01260(14) 0.99357(9) 0.0300(3) Uani 1 1 d . . .
H3A H 0.8749 -0.0047 1.0421 0.036 Uiso 1 1 calc R . .
C4 C 0.82284(12) 0.12183(14) 0.94822(9) 0.0284(3) Uani 1 1 d . . .
C5 C 0.92177(13) 0.20794(16) 0.97901(10) 0.0364(3) Uani 1 1 d . . .
C6 C 0.64976(16) 0.36287(17) 1.05211(10) 0.0423(4) Uani 1 1 d . . .
C7 C 0.60908(12) 0.32419(15) 0.96171(9) 0.0310(3) Uani 1 1 d . . .
C8 C 0.59412(14) 0.42176(15) 0.90396(10) 0.0345(3) Uani 1 1 d . . .
H8A H 0.6060 0.5086 0.9215 0.041 Uiso 1 1 calc R . .
C9 C 0.56215(12) 0.39448(14) 0.82118(10) 0.0294(3) Uani 1 1 d . . .
C10 C 0.52876(15) 0.50761(16) 0.76126(11) 0.0395(4) Uani 1 1 d . . .
C11 C 0.41040(14) -0.02358(19) 0.87945(11) 0.0436(4) Uani 1 1 d . . .
H11A H 0.3366 -0.0541 0.8615 0.065 Uiso 1 1 calc R . .
H11B H 0.4206 0.0372 0.9245 0.065 Uiso 1 1 calc R . .
H11C H 0.4586 -0.0968 0.8977 0.065 Uiso 1 1 calc R . .
C12 C 0.35598(13) 0.14724(18) 0.78256(11) 0.0394(4) Uani 1 1 d . . .
H12A H 0.2836 0.1122 0.7662 0.059 Uiso 1 1 calc R . .
H12B H 0.3682 0.1903 0.7360 0.059 Uiso 1 1 calc R . .
H12C H 0.3647 0.2093 0.8267 0.059 Uiso 1 1 calc R . .
C13 C 0.42584(14) -0.05069(18) 0.74392(11) 0.0435(4) Uani 1 1 d . . .
H13A H 0.3500 -0.0658 0.7130 0.052 Uiso 1 1 calc R . .
H13B H 0.4576 -0.1339 0.7671 0.052 Uiso 1 1 calc R . .
C14 C 0.48291(14) 0.00004(19) 0.68672(10) 0.0425(4) Uani 1 1 d . . .
H14A H 0.4766 -0.0633 0.6428 0.051 Uiso 1 1 calc R . .
H14B H 0.4488 0.0810 0.6614 0.051 Uiso 1 1 calc R . .
C15 C 0.64277(17) 0.11037(17) 0.68292(11) 0.0434(4) Uani 1 1 d . . .
H15A H 0.6372 0.0695 0.6308 0.065 Uiso 1 1 calc R . .
H15B H 0.7178 0.1269 0.7130 0.065 Uiso 1 1 calc R . .
H15C H 0.6036 0.1918 0.6730 0.065 Uiso 1 1 calc R . .
C16 C 0.65911(15) -0.09744(16) 0.74488(11) 0.0403(4) Uani 1 1 d . . .
H16A H 0.6581 -0.1335 0.6924 0.061 Uiso 1 1 calc R . .
H16B H 0.6274 -0.1591 0.7732 0.061 Uiso 1 1 calc R . .
H16C H 0.7327 -0.0799 0.7781 0.061 Uiso 1 1 calc R . .
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
Zn O4 2.0961(11) . ?
Zn O1 2.1027(10) . ?
Zn O2 2.1121(11) . ?
Zn O3 2.1260(11) . ?
Zn N2 2.1453(13) . ?
Zn N1 2.1509(13) . ?
F1 C1 1.3288(18) . ?
F2 C1 1.3356(19) . ?
F3 C1 1.3353(18) . ?
F4 C5 1.330(2) . ?
F5 C5 1.336(2) . ?
F6 C5 1.3315(19) . ?
F7 C6 1.320(2) . ?
F8 C6 1.334(2) . ?
F9 C6 1.331(2) . ?
F10 C10 1.325(2) . ?
F11 C10 1.323(2) . ?
F12 C10 1.321(2) . ?
O1 C2 1.2482(18) . ?
O2 C4 1.2505(18) . ?
O3 C7 1.2494(19) . ?
O4 C9 1.2504(18) . ?
N2 C15 1.482(2) . ?
N2 C16 1.485(2) . ?
N2 C14 1.485(2) . ?
N1 C12 1.480(2) . ?
N1 C11 1.483(2) . ?
N1 C13 1.484(2) . ?
C1 C2 1.537(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.537(2) . ?
C6 C7 1.540(2) . ?
C7 C8 1.394(2) . ?
C8 C9 1.390(2) . ?
C9 C10 1.538(2) . ?
C13 C14 1.520(3) . ?
