#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300671.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_4300671
loop_
_publ_author_name
'Singh, Sanjay'
'Ahn, Hans-Jürgen'
'Stasch, Andreas'
'Jancik, Vojtech'
'Roesky, Herbert W.'
'Pal, Aritra'
'Biadene, Mariana'
'Herbst-Irmer, Regine'
'Noltemeyer, Mathias'
'Schmidt, Hans-Georg'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0517826
_journal_year                    2006
_chemical_formula_sum            'C29 H41 Al F2 N2'
_chemical_formula_weight         482.62
_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                 104.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.474(3)
_cell_length_b                   15.853(3)
_cell_length_c                   14.196(3)
_cell_measurement_temperature    103(2)
_cell_volume                     2719.2(10)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.179
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300671
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
Al1 Al 0.84997(4) 0.10575(3) 0.24437(3) 0.02789(16) Uani 1 1 d . . .
N1 N 0.80480(10) 0.17873(8) 0.33010(9) 0.0226(3) Uani 1 1 d . . .
F1 F 0.75383(10) 0.03513(6) 0.19747(8) 0.0504(3) Uani 1 1 d . . .
C1 C 0.79540(12) 0.26257(9) 0.31617(11) 0.0230(3) Uani 1 1 d . . .
N2 N 0.87205(10) 0.18411(8) 0.15296(9) 0.0223(3) Uani 1 1 d . . .
F2 F 0.96492(10) 0.05442(7) 0.29479(8) 0.0514(3) Uani 1 1 d . . .
C2 C 0.82011(13) 0.30330(10) 0.23675(11) 0.0238(4) Uani 1 1 d . . .
H2A H 0.8089(13) 0.3620(12) 0.2348(12) 0.029 Uiso 1 1 d . . .
C3 C 0.85634(12) 0.26763(9) 0.16035(11) 0.0227(3) Uani 1 1 d . . .
C4 C 0.75721(14) 0.31602(10) 0.38859(12) 0.0300(4) Uani 1 1 d . . .
H4A H 0.6874 0.2936 0.3980 0.045 Uiso 1 1 calc R . .
H4B H 0.7460 0.3741 0.3644 0.045 Uiso 1 1 calc R . .
H4C H 0.8133 0.3153 0.4507 0.045 Uiso 1 1 calc R . .
C5 C 0.87914(14) 0.32540(10) 0.08387(12) 0.0282(4) Uani 1 1 d . . .
H5A H 0.8370 0.3065 0.0196 0.042 Uiso 1 1 calc R . .
H5B H 0.9584 0.3244 0.0865 0.042 Uiso 1 1 calc R . .
H5C H 0.8569 0.3830 0.0956 0.042 Uiso 1 1 calc R . .
C11 C 0.77851(12) 0.14007(9) 0.41486(11) 0.0218(3) Uani 1 1 d . . .
C12 C 0.67170(13) 0.10775(9) 0.40621(11) 0.0230(3) Uani 1 1 d . . .
C13 C 0.65277(13) 0.06196(9) 0.48422(12) 0.0261(4) Uani 1 1 d . . .
H13A H 0.5812 0.0393 0.4798 0.031 Uiso 1 1 calc R . .
C14 C 0.73546(13) 0.04864(9) 0.56781(12) 0.0271(4) Uani 1 1 d . . .
H14A H 0.7213 0.0154 0.6191 0.033 Uiso 1 1 calc R . .
C15 C 0.83843(13) 0.08362(10) 0.57654(11) 0.0265(4) Uani 1 1 d . . .
H15A H 0.8943 0.0756 0.6350 0.032 Uiso 1 1 calc R . .
C16 C 0.86249(13) 0.13067(9) 0.50117(11) 0.0237(4) Uani 1 1 d . . .
C21 C 0.91091(12) 0.15281(9) 0.07089(11) 0.0220(3) Uani 1 1 d . . .
C22 C 1.02493(12) 0.14461(9) 0.08037(11) 0.0229(3) Uani 1 1 d . . .
C23 C 1.05908(13) 0.10966(9) 0.00242(11) 0.0253(4) Uani 1 1 d . . .
H23A H 1.1359 0.1014 0.0081 0.030 Uiso 1 1 calc R . .
C24 C 0.98413(14) 0.08672(9) -0.08280(12) 0.0272(4) Uani 1 1 d . . .
H24A H 1.0094 0.0636 -0.1352 0.033 Uiso 1 1 calc R . .
C25 C 0.87289(14) 0.09746(9) -0.09142(11) 0.0265(4) Uani 1 1 d . . .
H25A H 0.8219 0.0830 -0.1509 0.032 Uiso 1 1 calc R . .
C26 C 0.83285(13) 0.12912(9) -0.01494(11) 0.0242(4) Uani 1 1 d . . .
C121 C 0.57618(13) 0.12434(10) 0.31833(12) 0.0275(4) Uani 1 1 d . . .
H12A H 0.6052 0.1579 0.2703 0.033 Uiso 1 1 calc R . .
C122 C 0.52554(15) 0.04313(12) 0.26828(14) 0.0410(5) Uani 1 1 d . . .
H12B H 0.5829 0.0102 0.2488 0.062 Uiso 1 1 calc R . .
H12C H 0.4667 0.0572 0.2106 0.062 Uiso 1 1 calc R . .
H12D H 0.4945 0.0099 0.3134 0.062 Uiso 1 1 calc R . .
C123 C 0.48617(14) 0.17672(11) 0.34752(13) 0.0339(4) Uani 1 1 d . . .
H12E H 0.5193 0.2279 0.3814 0.051 Uiso 1 1 calc R . .
H12F H 0.4525 0.1433 0.3907 0.051 Uiso 1 1 calc R . .
H12G H 0.4293 0.1924 0.2891 0.051 Uiso 1 1 calc R . .
C161 C 0.97593(13) 0.17107(10) 0.51575(12) 0.0286(4) Uani 1 1 d . . .
H16A H 0.9761 0.2048 0.4563 0.034 Uiso 1 1 calc R . .
C162 C 1.06797(14) 0.10556(12) 0.52887(14) 0.0400(5) Uani 1 1 d . . .
H16B H 1.0552 0.0696 0.4710 0.060 Uiso 1 1 calc R . .
H16C H 1.0684 0.0708 0.5860 0.060 Uiso 1 1 calc R . .
H16D H 1.1395 0.1342 0.5380 0.060 Uiso 1 1 calc R . .
C163 C 0.99995(15) 0.23140(12) 0.60303(13) 0.0383(4) Uani 1 1 d . . .
H16E H 0.9403 0.2731 0.5948 0.057 Uiso 1 1 calc R . .
H16F H 1.0703 0.2604 0.6072 0.057 Uiso 1 1 calc R . .
H16G H 1.0045 0.1993 0.6629 0.057 Uiso 1 1 calc R . .
C221 C 1.11133(13) 0.17435(10) 0.16995(11) 0.0260(4) Uani 1 1 d . . .
H22A H 1.0715 0.2010 0.2154 0.031 Uiso 1 1 calc R . .
C222 C 1.18724(14) 0.24111(11) 0.14287(13) 0.0338(4) Uani 1 1 d . . .
H22B H 1.1423 0.2871 0.1073 0.051 Uiso 1 1 calc R . .
H22C H 1.2310 0.2155 0.1018 0.051 Uiso 1 1 calc R . .
H22D H 1.2370 0.2634 0.2022 0.051 Uiso 1 1 calc R . .
C223 C 1.18054(14) 0.10164(10) 0.22367(13) 0.0345(4) Uani 1 1 d . . .
H22E H 1.1316 0.0592 0.2410 0.052 Uiso 1 1 calc R . .
H22F H 1.2314 0.1230 0.2829 0.052 Uiso 1 1 calc R . .
H22G H 1.2231 0.0760 0.1816 0.052 Uiso 1 1 calc R . .
C261 C 0.70886(13) 0.13638(11) -0.02664(12) 0.0307(4) Uani 1 1 d . . .
H26A H 0.6965 0.1647 0.0327 0.037 Uiso 1 1 calc R . .
C262 C 0.65304(16) 0.18953(13) -0.11475(13) 0.0434(5) Uani 1 1 d . . .
H26B H 0.6871 0.2456 -0.1091 0.065 Uiso 1 1 calc R . .
H26C H 0.5740 0.1950 -0.1177 0.065 Uiso 1 1 calc R . .
H26D H 0.6621 0.1621 -0.1741 0.065 Uiso 1 1 calc R . .
C263 C 0.65536(15) 0.04890(12) -0.03414(15) 0.0445(5) Uani 1 1 d . . .
H26E H 0.6886 0.0163 0.0245 0.067 Uiso 1 1 calc R . .
H26F H 0.6675 0.0195 -0.0913 0.067 Uiso 1 1 calc R . .
H26G H 0.5757 0.0549 -0.0404 0.067 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
Al1 F2 1.6494(12) . ?
Al1 F1 1.6548(12) . ?
Al1 N1 1.8649(13) . ?
Al1 N2 1.8656(13) . ?
N1 C1 1.344(2) . ?
N1 C11 1.4585(19) . ?
C1 C2 1.399(2) . ?
C1 C4 1.498(2) . ?
N2 C3 1.346(2) . ?
N2 C21 1.4558(19) . ?
C2 C3 1.394(2) . ?
C3 C5 1.501(2) . ?
C11 C12 1.404(2) . ?
C11 C16 1.408(2) . ?
C12 C13 1.392(2) . ?
C12 C121 1.519(2) . ?
C13 C14 1.381(2) . ?
C14 C15 1.376(2) . ?
C15 C16 1.397(2) . ?
C16 C161 1.520(2) . ?
C21 C22 1.401(2) . ?
C21 C26 1.409(2) . ?
C22 C23 1.395(2) . ?
C22 C221 1.523(2) . ?
C23 C24 1.381(2) . ?
C24 C25 1.373(2) . ?
C25 C26 1.396(2) . ?
C26 C261 1.518(2) . ?
C121 C122 1.529(2) . ?
C121 C123 1.534(2) . ?
C161 C162 1.525(2) . ?
C161 C163 1.535(2) . ?
C221 C223 1.526(2) . ?
C221 C222 1.531(2) . ?
C261 C262 1.525(2) . ?
C261 C263 1.531(3) . ?
