#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060734.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_4060734
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C19 H4 Al F15 O'
_chemical_formula_weight         560.20
_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                 114.830(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8362(19)
_cell_length_b                   12.6834(19)
_cell_length_c                   13.464(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1989.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.870
_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      'P 21/n'
_cod_database_code               4060734
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
Al Al 0.95810(6) 0.29309(6) 0.23188(6) 0.0234(3) Uani 1 1 d . . .
F2 F 0.73615(16) 0.42530(15) 0.10975(16) 0.0500(5) Uani 1 1 d . . .
F3 F 0.52419(17) 0.4106(2) 0.1052(2) 0.0734(7) Uani 1 1 d . . .
F4 F 0.47852(17) 0.25850(18) 0.2227(2) 0.0787(8) Uani 1 1 d . . .
F5 F 0.6437(2) 0.12380(18) 0.3459(3) 0.0870(9) Uani 1 1 d . . .
F6 F 0.85529(18) 0.13645(16) 0.3498(2) 0.0662(7) Uani 1 1 d . . .
F7 F 1.02962(16) 0.32937(14) 0.47539(13) 0.0419(5) Uani 1 1 d . . .
F8 F 1.08604(15) 0.49972(13) 0.19133(13) 0.0389(5) Uani 1 1 d . . .
F9 F 1.22302(16) 0.64067(13) 0.33475(18) 0.0512(5) Uani 1 1 d . . .
F10 F 1.25979(17) 0.63032(16) 0.54804(18) 0.0615(6) Uani 1 1 d . . .
F11 F 1.16298(18) 0.47483(16) 0.61837(14) 0.0566(6) Uani 1 1 d . . .
F14 F 0.89559(14) 0.09824(13) 0.07845(13) 0.0405(5) Uani 1 1 d . . .
F15 F 1.00098(16) -0.08660(14) 0.08838(15) 0.0491(5) Uani 1 1 d . . .
F16 F 1.20074(15) -0.13218(13) 0.26422(16) 0.0435(5) Uani 1 1 d . . .
F17 F 1.29018(13) 0.00910(13) 0.43072(13) 0.0368(4) Uani 1 1 d . . .
F18 F 1.19351(14) 0.19691(13) 0.41592(12) 0.0373(5) Uani 1 1 d . . .
C1 C 0.8036(2) 0.2808(2) 0.2297(2) 0.0291(7) Uani 1 1 d . . .
C2 C 0.7150(2) 0.3481(2) 0.1697(2) 0.0336(7) Uani 1 1 d . . .
C3 C 0.6072(3) 0.3430(3) 0.1656(3) 0.0436(8) Uani 1 1 d . . .
C4 C 0.5845(3) 0.2666(3) 0.2244(3) 0.0485(10) Uani 1 1 d . . .
C5 C 0.6679(3) 0.1974(3) 0.2869(3) 0.0512(10) Uani 1 1 d . . .
C6 C 0.7757(3) 0.2059(2) 0.2885(3) 0.0398(8) Uani 1 1 d . . .
C7 C 1.0532(2) 0.4075(2) 0.3278(2) 0.0248(6) Uani 1 1 d . . .
C8 C 1.1043(2) 0.4897(2) 0.2979(2) 0.0268(6) Uani 1 1 d . . .
C9 C 1.1734(2) 0.5641(2) 0.3686(3) 0.0340(7) Uani 1 1 d . . .
C10 C 1.1922(2) 0.5588(2) 0.4769(3) 0.0384(8) Uani 1 1 d . . .
C11 C 1.1430(3) 0.4799(2) 0.5119(2) 0.0356(7) Uani 1 1 d . . .
C12 C 1.0763(2) 0.4068(2) 0.4380(2) 0.0299(7) Uani 1 1 d . . .
C13 C 1.0398(2) 0.1563(2) 0.2461(2) 0.0254(6) Uani 1 1 d . . .
C14 C 0.9955(2) 0.0798(2) 0.1664(2) 0.0293(7) Uani 1 1 d . . .
C15 C 1.0473(2) -0.0166(2) 0.1702(2) 0.0322(7) Uani 1 1 d . . .
C16 C 1.1474(2) -0.0400(2) 0.2589(2) 0.0306(7) Uani 1 1 d . . .
C17 C 1.1935(2) 0.0320(2) 0.3421(2) 0.0278(6) Uani 1 1 d . . .
C18 C 1.1402(2) 0.1277(2) 0.3325(2) 0.0255(6) Uani 1 1 d . . .
C19 C 0.9928(3) 0.3168(3) 0.0255(3) 0.0410(8) Uani 1 1 d . . .
H19A H 0.9517 0.3470 -0.0477 0.062 Uiso 1 1 calc R . .
H19B H 1.0046 0.2412 0.0192 0.062 Uiso 1 1 calc R . .
H19C H 1.0674 0.3517 0.0625 0.062 Uiso 1 1 calc R . .
O1 O 0.92549(17) 0.33235(16) 0.08893(15) 0.0317(5) Uani 1 1 d . . .
H1 H 0.867(3) 0.366(3) 0.055(3) 0.048 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
Al O1 1.858(2) . ?
Al C1 1.977(3) . ?
Al C7 1.985(3) . ?
Al C13 1.994(3) . ?
F2 C2 1.367(4) . ?
F3 C3 1.343(4) . ?
F4 C4 1.355(4) . ?
F5 C5 1.344(4) . ?
F6 C6 1.338(4) . ?
F7 C12 1.353(3) . ?
F8 C8 1.359(3) . ?
F9 C9 1.341(3) . ?
F10 C10 1.340(3) . ?
F11 C11 1.348(3) . ?
F14 C14 1.351(3) . ?
F15 C15 1.344(3) . ?
F16 C16 1.341(3) . ?
F17 C17 1.343(3) . ?
F18 C18 1.362(3) . ?
C1 C6 1.377(4) . ?
C1 C2 1.380(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.357(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.379(5) . ?
C7 C8 1.379(4) . ?
C7 C12 1.386(4) . ?
C8 C9 1.370(4) . ?
C9 C10 1.377(5) . ?
C10 C11 1.368(5) . ?
C11 C12 1.366(4) . ?
C13 C18 1.373(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.370(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.373(4) . ?
C19 O1 1.462(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 H1 0.81(4) . ?
