#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061971.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_4061971
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C23 H18 Al B F8'
_chemical_formula_weight         484.16
_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                 90.647(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6916(7)
_cell_length_b                   13.9942(6)
_cell_length_c                   18.0524(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4216.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.525
_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               4061971
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 0.37501(11) 0.21597(12) 0.09137(9) 0.0274(5) Uani 1 1 d . . .
Al2 Al 0.41477(11) 0.25839(12) 0.60500(9) 0.0286(5) Uani 1 1 d . . .
F1 F 0.5800(2) 0.2562(2) 0.04184(19) 0.0401(9) Uani 1 1 d . . .
F2 F 0.6698(2) 0.4104(3) 0.0052(2) 0.0437(10) Uani 1 1 d . . .
F3 F 0.6103(2) 0.5443(2) -0.08877(19) 0.0380(9) Uani 1 1 d . . .
F4 F 0.4612(2) 0.5329(2) -0.14192(18) 0.0363(9) Uani 1 1 d . . .
F5 F 0.3198(2) 0.4856(2) -0.18398(18) 0.0339(9) Uani 1 1 d . . .
F6 F 0.1798(2) 0.4033(2) -0.21472(19) 0.0405(9) Uani 1 1 d . . .
F7 F 0.1381(2) 0.2344(2) -0.15319(19) 0.0402(9) Uani 1 1 d . . .
F8 F 0.2399(2) 0.1459(2) -0.05654(18) 0.0352(9) Uani 1 1 d . . .
F9 F 0.6258(2) 0.2237(2) 0.5575(2) 0.0419(9) Uani 1 1 d . . .
F10 F 0.7157(2) 0.0708(2) 0.52010(19) 0.0390(9) Uani 1 1 d . . .
F11 F 0.6569(2) -0.0611(2) 0.42368(19) 0.0398(9) Uani 1 1 d . . .
F12 F 0.5100(2) -0.0450(2) 0.36537(18) 0.0374(9) Uani 1 1 d . . .
F13 F 0.3648(2) -0.0021(2) 0.33149(18) 0.0401(9) Uani 1 1 d . . .
F14 F 0.2189(2) 0.0733(3) 0.3109(2) 0.0492(11) Uani 1 1 d . . .
F15 F 0.1798(2) 0.2437(3) 0.3726(2) 0.0517(11) Uani 1 1 d . . .
F16 F 0.2862(2) 0.3373(2) 0.4596(2) 0.0462(10) Uani 1 1 d . . .
C1 C 0.4402(4) 0.1170(4) -0.0414(3) 0.0356(15) Uani 1 1 d . . .
H1A H 0.3964 0.0718 -0.0329 0.053 Uiso 1 1 calc R . .
H1B H 0.4859 0.1006 -0.0093 0.053 Uiso 1 1 calc R . .
H1C H 0.4564 0.1135 -0.0934 0.053 Uiso 1 1 calc R . .
C2 C 0.4728(3) 0.3103(4) -0.0339(3) 0.0274(13) Uani 1 1 d . . .
C3 C 0.5482(4) 0.3222(4) -0.0059(3) 0.0296(14) Uani 1 1 d . . .
C4 C 0.5949(3) 0.4006(4) -0.0233(3) 0.0305(14) Uani 1 1 d . . .
C5 C 0.5654(4) 0.4677(4) -0.0705(3) 0.0298(14) Uani 1 1 d . . .
C6 C 0.4885(4) 0.4599(4) -0.0984(3) 0.0281(14) Uani 1 1 d . . .
C7 C 0.4411(3) 0.3815(4) -0.0814(3) 0.0244(13) Uani 1 1 d . . .
C8 C 0.3579(3) 0.3560(4) -0.1046(3) 0.0251(13) Uani 1 1 d . . .
C9 C 0.3044(4) 0.4014(4) -0.1514(3) 0.0274(14) Uani 1 1 d . . .
C10 C 0.2314(4) 0.3590(4) -0.1680(3) 0.0292(14) Uani 1 1 d . . .
C11 C 0.2096(3) 0.2737(4) -0.1363(3) 0.0261(13) Uani 1 1 d . . .
C12 C 0.2623(4) 0.2302(4) -0.0881(3) 0.0288(14) Uani 1 1 d . . .
C13 C 0.3370(3) 0.2670(4) -0.0723(3) 0.0251(13) Uani 1 1 d . . .
C14 C 0.3608(3) 0.0892(4) 0.1623(3) 0.0258(13) Uani 1 1 d . . .
C15 C 0.4232(3) 0.1474(4) 0.1913(3) 0.0267(13) Uani 1 1 d . . .
C16 C 0.3897(4) 0.2381(4) 0.2096(3) 0.0277(13) Uani 1 1 d . . .
C17 C 0.3057(4) 0.2361(4) 0.1914(3) 0.0276(13) Uani 1 1 d . . .
C18 C 0.2883(3) 0.1437(4) 0.1625(3) 0.0262(13) Uani 1 1 d . . .
C19 C 0.3689(4) -0.0126(4) 0.1392(4) 0.0404(16) Uani 1 1 d . . .
H19A H 0.3166 -0.0370 0.1228 0.061 Uiso 1 1 calc R . .
H19B H 0.3885 -0.0506 0.1813 0.061 Uiso 1 1 calc R . .
H19C H 0.4070 -0.0171 0.0984 0.061 Uiso 1 1 calc R . .
C20 C 0.5093(4) 0.1179(5) 0.2042(4) 0.0444(18) Uani 1 1 d . . .
H20A H 0.5400 0.1725 0.2232 0.067 Uiso 1 1 calc R . .
H20B H 0.5324 0.0964 0.1574 0.067 Uiso 1 1 calc R . .
H20C H 0.5114 0.0657 0.2403 0.067 Uiso 1 1 calc R . .
C21 C 0.4321(4) 0.3214(5) 0.2469(4) 0.0474(19) Uani 1 1 d . . .
H21A H 0.4894 0.3071 0.2520 0.071 Uiso 1 1 calc R . .
H21B H 0.4094 0.3319 0.2961 0.071 Uiso 1 1 calc R . .
H21C H 0.4249 0.3791 0.2168 0.071 Uiso 1 1 calc R . .
C22 C 0.2476(4) 0.3154(4) 0.2033(3) 0.0362(15) Uani 1 1 d . . .
H22A H 0.1940 0.2949 0.1874 0.054 Uiso 1 1 calc R . .
H22B H 0.2638 0.3713 0.1744 0.054 Uiso 1 1 calc R . .
H22C H 0.2469 0.3322 0.2560 0.054 Uiso 1 1 calc R . .
C23 C 0.2079(4) 0.1039(5) 0.1382(4) 0.0410(17) Uani 1 1 d . . .
H23A H 0.1670 0.1539 0.1419 0.061 Uiso 1 1 calc R . .
H23B H 0.1936 0.0501 0.1701 0.061 Uiso 1 1 calc R . .
H23C H 0.2111 0.0821 0.0867 0.061 Uiso 1 1 calc R . .
C24 C 0.4882(4) 0.3655(4) 0.4767(4) 0.0397(16) Uani 1 1 d . . .
H24A H 0.4450 0.4113 0.4860 0.060 Uiso 1 1 calc R . .
H24B H 0.5049 0.3707 0.4250 0.060 Uiso 1 1 calc R . .
H24C H 0.5339 0.3796 0.5095 0.060 Uiso 1 1 calc R . .
C25 C 0.5191(4) 0.1720(4) 0.4803(3) 0.0288(14) Uani 1 1 d . . .
C26 C 0.5945(4) 0.1588(4) 0.5092(3) 0.0303(14) Uani 1 1 d . . .
C27 C 0.6420(4) 0.0813(4) 0.4906(3) 0.0299(14) Uani 1 1 d . . .
C28 C 0.6114(4) 0.0158(4) 0.4419(3) 0.0295(14) Uani 1 1 d . . .
C29 C 0.5355(4) 0.0243(4) 0.4127(3) 0.0292(14) Uani 1 1 d . . .
C30 C 0.4880(4) 0.1028(4) 0.4306(3) 0.0265(13) Uani 1 1 d . . .
C31 C 0.4047(4) 0.1297(4) 0.4085(3) 0.0277(14) Uani 1 1 d . . .
C32 C 0.3494(4) 0.0827(4) 0.3639(3) 0.0311(14) Uani 1 1 d . . .
C33 C 0.2741(4) 0.1220(5) 0.3529(3) 0.0368(16) Uani 1 1 d . . .
C34 C 0.2542(4) 0.2077(5) 0.3847(3) 0.0359(15) Uani 1 1 d . . .
C35 C 0.3093(4) 0.2540(4) 0.4282(3) 0.0359(15) Uani 1 1 d . . .
C36 C 0.3841(4) 0.2181(4) 0.4417(3) 0.0302(14) Uani 1 1 d . . .
C37 C 0.4262(4) 0.3678(4) 0.6913(3) 0.0318(14) Uani 1 1 d . . .
C38 C 0.4415(3) 0.2770(4) 0.7230(3) 0.0266(13) Uani 1 1 d . . .
C39 C 0.3710(3) 0.2203(4) 0.7143(3) 0.0242(13) Uani 1 1 d . . .
C40 C 0.3124(4) 0.2753(4) 0.6766(3) 0.0326(15) Uani 1 1 d . . .
C41 C 0.3456(4) 0.3678(4) 0.6625(3) 0.0353(16) Uani 1 1 d . . .
C42 C 0.4828(5) 0.4517(5) 0.6884(4) 0.054(2) Uani 1 1 d . . .
H42A H 0.5340 0.4342 0.7117 0.081 Uiso 1 1 calc R . .
H42B H 0.4595 0.5060 0.7149 0.081 Uiso 1 1 calc R . .
H42C H 0.4916 0.4696 0.6366 0.081 Uiso 1 1 calc R . .
C43 C 0.5178(4) 0.2472(5) 0.7615(3) 0.0397(16) Uani 1 1 d . . .
H43A H 0.5129 0.1809 0.7784 0.060 Uiso 1 1 calc R . .
H43B H 0.5277 0.2890 0.8042 0.060 Uiso 1 1 calc R . .
H43C H 0.5625 0.2523 0.7270 0.060 Uiso 1 1 calc R . .
C44 C 0.3583(4) 0.1234(4) 0.7475(3) 0.0365(15) Uani 1 1 d . . .
H44A H 0.3053 0.0993 0.7328 0.055 Uiso 1 1 calc R . .
H44B H 0.3616 0.1279 0.8016 0.055 Uiso 1 1 calc R . .
H44C H 0.3996 0.0795 0.7298 0.055 Uiso 1 1 calc R . .
C45 C 0.2288(4) 0.2440(6) 0.6569(4) 0.054(2) Uani 1 1 d . . .
H45A H 0.2208 0.1779 0.6731 0.081 Uiso 1 1 calc R . .
H45B H 0.2207 0.2482 0.6032 0.081 Uiso 1 1 calc R . .
H45C H 0.1901 0.2856 0.6817 0.081 Uiso 1 1 calc R . .
C46 C 0.3049(5) 0.4511(5) 0.6257(4) 0.062(2) Uani 1 1 d . . .
H46A H 0.2504 0.4328 0.6107 0.093 Uiso 1 1 calc R . .
H46B H 0.3352 0.4701 0.5819 0.093 Uiso 1 1 calc R . .
H46C H 0.3025 0.5047 0.6605 0.093 Uiso 1 1 calc R . .
B1 B 0.4100(4) 0.2252(5) -0.0226(4) 0.0296(16) Uani 1 1 d . . .
B2 B 0.4563(5) 0.2573(5) 0.4926(4) 0.0315(16) 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 B1 2.149(7) . ?
Al1 C16 2.168(6) . ?
Al1 C17 2.174(6) . ?
Al1 C15 2.188(5) . ?
Al1 C18 2.194(6) . ?
Al1 C14 2.202(5) . ?
Al2 B2 2.151(7) . ?
Al2 C40 2.168(6) . ?
Al2 C39 2.179(6) . ?
Al2 C41 2.186(6) . ?
Al2 C38 2.187(6) . ?
Al2 C37 2.191(6) . ?
F1 C3 1.366(6) . ?
F2 C4 1.354(6) . ?
F3 C5 1.351(6) . ?
F4 C6 1.364(6) . ?
F5 C9 1.342(6) . ?
F6 C10 1.349(6) . ?
F7 C11 1.345(6) . ?
F8 C12 1.364(6) . ?
F9 C26 1.359(6) . ?
F10 C27 1.342(7) . ?
F11 C28 1.360(7) . ?
F12 C29 1.359(6) . ?
F13 C32 1.349(6) . ?
F14 C33 1.368(6) . ?
F15 C34 1.356(7) . ?
F16 C35 1.354(7) . ?
C1 B1 1.634(9) . ?
C2 C3 1.361(8) . ?
C2 C7 1.413(8) . ?
C2 B1 1.602(9) . ?
C3 C4 1.384(8) . ?
C4 C5 1.356(8) . ?
C5 C6 1.379(8) . ?
C6 C7 1.389(8) . ?
C7 C8 1.489(8) . ?
C8 C9 1.379(8) . ?
C8 C13 1.420(8) . ?
C9 C10 1.385(8) . ?
C10 C11 1.375(8) . ?
C11 C12 1.374(8) . ?
C12 C13 1.375(8) . ?
C13 B1 1.614(9) . ?
C14 C15 1.417(8) . ?
C14 C18 1.430(8) . ?
C14 C19 1.491(8) . ?
C15 C16 1.427(8) . ?
C15 C20 1.511(8) . ?
C16 C17 1.437(8) . ?
C16 C21 1.518(8) . ?
C17 C18 1.423(8) . ?
C17 C22 1.491(8) . ?
C18 C23 1.513(8) . ?
C24 B2 1.633(9) . ?
C25 C26 1.370(8) . ?
C25 C30 1.415(8) . ?
C25 B2 1.606(9) . ?
C26 C27 1.387(8) . ?
C27 C28 1.365(8) . ?
C28 C29 1.372(8) . ?
C29 C30 1.395(8) . ?
C30 C31 1.491(8) . ?
C31 C32 1.384(8) . ?
C31 C36 1.419(8) . ?
C32 C33 1.384(9) . ?
C33 C34 1.372(9) . ?
C34 C35 1.366(9) . ?
C35 C36 1.365(9) . ?
C36 B2 1.604(9) . ?
C37 C38 1.416(8) . ?
C37 C41 1.437(9) . ?
C37 C42 1.509(8) . ?
C38 C39 1.426(8) . ?
C38 C43 1.503(8) . ?
C39 C40 1.414(8) . ?
C39 C44 1.499(8) . ?
C40 C41 1.432(9) . ?
C40 C45 1.501(9) . ?
C41 C46 1.500(8) . ?
