#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300651.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_4300651
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051718o
_journal_year                    2006
_chemical_formula_sum            'C17 H7 Al Br2 F10 N2'
_chemical_formula_weight         616.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.956(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2157(8)
_cell_length_b                   14.7816(14)
_cell_length_c                   12.8121(9)
_cell_measurement_temperature    133(2)
_cell_volume                     2061.4(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.985
_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/c'
_cod_database_code               4300651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.91295(9) 0.15597(5) 0.37352(7) 0.02457(17) Uani 1 1 d . . .
Br1 Br 0.81663(3) 0.06933(2) 0.47410(2) 0.03914(10) Uani 1 1 d . . .
Br2 Br 0.99755(3) 0.06481(2) 0.26816(2) 0.04072(10) Uani 1 1 d . . .
F1 F 1.02646(18) 0.19514(12) 0.66591(13) 0.0379(5) Uani 1 1 d . . .
F2 F 1.21851(19) 0.11483(13) 0.80204(13) 0.0451(5) Uani 1 1 d . . .
F3 F 1.42640(17) 0.07987(14) 0.73827(15) 0.0523(5) Uani 1 1 d . . .
F4 F 1.4433(2) 0.12710(15) 0.53720(17) 0.0589(6) Uani 1 1 d . . .
F5 F 1.25015(19) 0.20387(13) 0.39879(14) 0.0462(5) Uani 1 1 d . . .
F6 F 0.57631(18) 0.20945(13) 0.34206(14) 0.0439(5) Uani 1 1 d . . .
F7 F 0.38758(19) 0.12810(15) 0.20335(16) 0.0526(6) Uani 1 1 d . . .
F8 F 0.41073(16) 0.07943(13) 0.00437(14) 0.0470(5) Uani 1 1 d . . .
F9 F 0.62246(19) 0.11306(13) -0.05494(13) 0.0438(5) Uani 1 1 d . . .
F10 F 0.80978(18) 0.19714(12) 0.08165(13) 0.0381(5) Uani 1 1 d . . .
N1 N 1.0271(2) 0.23676(14) 0.45337(17) 0.0237(5) Uani 1 1 d . . .
N2 N 0.8045(2) 0.23977(15) 0.29277(17) 0.0244(6) Uani 1 1 d . . .
C1 C 1.1141(3) 0.3861(2) 0.5110(2) 0.0312(8) Uani 1 1 d . . .
H1A H 1.0995 0.4494 0.4889 0.047 Uiso 1 1 calc R . .
H1B H 1.1946 0.3671 0.5016 0.047 Uiso 1 1 calc R . .
H1C H 1.1124 0.3799 0.5868 0.047 Uiso 1 1 calc R . .
C2 C 1.0159(3) 0.32774(18) 0.4431(2) 0.0244(7) Uani 1 1 d . . .
C3 C 0.9180(3) 0.36960(16) 0.3729(2) 0.0245(6) Uani 1 1 d . . .
H3A H 0.9191 0.4339 0.3736 0.029 Uiso 1 1 calc R . .
C4 C 0.8179(3) 0.32982(18) 0.3014(2) 0.0224(7) Uani 1 1 d . . .
C5 C 0.7242(3) 0.3905(2) 0.2322(2) 0.0303(8) Uani 1 1 d . . .
H5A H 0.7179 0.3765 0.1563 0.045 Uiso 1 1 calc R . .
H5B H 0.7491 0.4537 0.2464 0.045 Uiso 1 1 calc R . .
H5C H 0.6442 0.3809 0.2488 0.045 Uiso 1 1 calc R . .
C6 C 1.1321(3) 0.20019(19) 0.5280(2) 0.0258(7) Uani 1 1 d . . .
C7 C 1.1274(3) 0.1775(2) 0.6322(2) 0.0288(8) Uani 1 1 d . . .
C8 C 1.2266(3) 0.1371(2) 0.7024(2) 0.0323(8) Uani 1 1 d . . .
C9 C 1.3319(3) 0.1208(2) 0.6705(2) 0.0360(8) Uani 1 1 d . . .
C10 C 1.3390(3) 0.1433(2) 0.5680(3) 0.0374(8) Uani 1 1 d . . .
C11 C 1.2395(3) 0.1821(2) 0.4980(2) 0.0327(8) Uani 1 1 d . . .
C12 C 0.6993(3) 0.20378(19) 0.2170(2) 0.0275(7) Uani 1 1 d . . .
C13 C 0.5900(3) 0.1853(2) 0.2445(2) 0.0311(8) Uani 1 1 d . . .
C14 C 0.4925(3) 0.1440(2) 0.1744(3) 0.0359(8) Uani 1 1 d . . .
C15 C 0.5054(3) 0.1195(2) 0.0732(2) 0.0337(8) Uani 1 1 d . . .
C16 C 0.6121(3) 0.1372(2) 0.0435(2) 0.0313(8) Uani 1 1 d . . .
C17 C 0.7079(3) 0.17908(19) 0.1137(2) 0.0276(8) 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 N1 1.865(2) . ?
Al1 N2 1.865(2) . ?
Al1 Br1 2.2669(10) . ?
Al1 Br2 2.2707(10) . ?
F1 C7 1.331(4) . ?
F2 C8 1.343(3) . ?
F3 C9 1.341(3) . ?
F4 C10 1.344(4) . ?
F5 C11 1.344(3) . ?
F6 C13 1.344(3) . ?
F7 C14 1.337(4) . ?
F8 C15 1.344(3) . ?
F9 C16 1.342(3) . ?
F10 C17 1.331(4) . ?
N1 C2 1.354(3) . ?
N1 C6 1.432(4) . ?
N2 C4 1.341(3) . ?
N2 C12 1.437(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.499(4) . ?
C6 C11 1.376(5) . ?
C6 C7 1.391(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.360(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.377(4) . ?
C12 C13 1.382(5) . ?
C12 C17 1.398(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.386(5) . ?
C15 C16 1.366(5) . ?
C16 C17 1.371(4) . ?
