#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062547.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_4062547
loop_
_publ_author_name
'Jackie D. Young'
'Masood A. Khan'
'Rudolf J. Wehmschulte'
_publ_section_title
;
Synthesis and characterization of an almost linear,
quasi-two-coordinate, cationic diorganoaluminum compound Synthesis
and characterization of an almost linear, quasi-two-coordinate,
cationic diorganoaluminum compound
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0341707
_journal_year                    2004
_chemical_formula_sum            'C78 H56 Al B F20'
_chemical_formula_weight         1411.02
_chemical_name_common            '[(2,6-Mes2C6H3)2Al]+[B(C6F5)4]- C6H6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.6760(10)
_cell_angle_beta                 95.4220(10)
_cell_angle_gamma                99.1710(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5103(5)
_cell_length_b                   16.5512(7)
_cell_length_c                   17.7754(8)
_cell_measurement_temperature    120(2)
_cell_volume                     3232.0(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.450
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.17644(3) 0.20709(2) 0.21643(2) 0.02266(8) Uani 1 1 d . . .
C1 C -0.16587(15) 0.37771(10) 0.18730(10) 0.0441(4) Uani 1 1 d . . .
H1A H -0.1711 0.4301 0.2242 0.066 Uiso 1 1 calc R . .
H1B H -0.2305 0.3651 0.1441 0.066 Uiso 1 1 calc R . .
H1C H -0.0894 0.3841 0.1672 0.066 Uiso 1 1 calc R . .
C2 C -0.17595(12) 0.30640(10) 0.22820(9) 0.0348(3) Uani 1 1 d . . .
C3 C -0.23630(13) 0.31248(11) 0.29321(10) 0.0420(3) Uani 1 1 d . . .
H3A H -0.2673 0.3621 0.3112 0.050 Uiso 1 1 calc R . .
C4 C -0.25253(13) 0.24852(12) 0.33232(9) 0.0437(4) Uani 1 1 d . . .
C5 C -0.31619(17) 0.25688(15) 0.40333(11) 0.0611(5) Uani 1 1 d . . .
H5A H -0.3500 0.3083 0.4107 0.092 Uiso 1 1 calc R . .
H5B H -0.2598 0.2599 0.4492 0.092 Uiso 1 1 calc R . .
H5C H -0.3800 0.2079 0.3961 0.092 Uiso 1 1 calc R . .
C6 C -0.20840(13) 0.17590(11) 0.30404(9) 0.0400(3) Uani 1 1 d . . .
H6A H -0.2201 0.1310 0.3295 0.048 Uiso 1 1 calc R . .
C7 C -0.14745(11) 0.16699(9) 0.23937(8) 0.0332(3) Uani 1 1 d . . .
C8 C -0.11055(13) 0.08426(9) 0.20804(10) 0.0392(3) Uani 1 1 d . . .
H8A H -0.1539 0.0406 0.2295 0.059 Uiso 1 1 calc R . .
H8B H -0.0250 0.0895 0.2230 0.059 Uiso 1 1 calc R . .
H8C H -0.1287 0.0688 0.1512 0.059 Uiso 1 1 calc R . .
C9 C -0.12886(11) 0.23359(9) 0.20181(8) 0.0293(3) Uani 1 1 d . . .
C10 C -0.06555(11) 0.22301(8) 0.13175(8) 0.0267(2) Uani 1 1 d . . .
C11 C -0.12435(11) 0.22247(9) 0.05917(8) 0.0327(3) Uani 1 1 d . . .
H11A H -0.2033 0.2328 0.0556 0.039 Uiso 1 1 calc R . .
C12 C -0.07029(12) 0.20723(9) -0.00788(8) 0.0351(3) Uani 1 1 d . . .
H12A H -0.1124 0.2079 -0.0563 0.042 Uiso 1 1 calc R . .
C13 C 0.04421(12) 0.19110(9) -0.00501(8) 0.0315(3) Uani 1 1 d . . .
H13A H 0.0807 0.1798 -0.0510 0.038 Uiso 1 1 calc R . .
C14 C 0.10463(11) 0.19193(8) 0.06709(7) 0.0247(2) Uani 1 1 d . . .
C15 C 0.05206(10) 0.20885(7) 0.13565(7) 0.0234(2) Uani 1 1 d . . .
C16 C 0.22744(11) 0.17339(8) 0.07762(7) 0.0240(2) Uani 1 1 d . . .
C17 C 0.32729(11) 0.23135(8) 0.06936(7) 0.0262(2) Uani 1 1 d . . .
C18 C 0.31236(12) 0.30985(9) 0.04253(9) 0.0326(3) Uani 1 1 d . . .
H18A H 0.3836 0.3533 0.0623 0.049 Uiso 1 1 calc R . .
H18B H 0.2432 0.3305 0.0623 0.049 Uiso 1 1 calc R . .
H18C H 0.3005 0.2968 -0.0145 0.049 Uiso 1 1 calc R . .
C19 C 0.43942(11) 0.21287(8) 0.08300(7) 0.0286(3) Uani 1 1 d . . .
H19A H 0.5066 0.2524 0.0787 0.034 Uiso 1 1 calc R . .
C20 C 0.45732(11) 0.13832(8) 0.10277(7) 0.0279(3) Uani 1 1 d . . .
C21 C 0.58061(12) 0.12122(10) 0.11847(9) 0.0372(3) Uani 1 1 d . . .
H21A H 0.5783 0.0602 0.1060 0.056 Uiso 1 1 calc R . .
H21B H 0.6116 0.1451 0.1735 0.056 Uiso 1 1 calc R . .
H21C H 0.6323 0.1472 0.0861 0.056 Uiso 1 1 calc R . .
C22 C 0.35858(12) 0.08062(8) 0.10767(7) 0.0280(3) Uani 1 1 d . . .
H22A H 0.3696 0.0290 0.1198 0.034 Uiso 1 1 calc R . .
C23 C 0.24338(11) 0.09602(8) 0.09538(7) 0.0260(2) Uani 1 1 d . . .
C24 C 0.14036(12) 0.02553(8) 0.09310(9) 0.0336(3) Uani 1 1 d . . .
H24A H 0.1438 0.0105 0.1435 0.050 Uiso 1 1 calc R . .
H24B H 0.1453 -0.0238 0.0522 0.050 Uiso 1 1 calc R . .
H24C H 0.0653 0.0443 0.0822 0.050 Uiso 1 1 calc R . .
C25 C 0.45236(12) 0.34057(9) 0.25910(8) 0.0338(3) Uani 1 1 d . . .
H25A H 0.4910 0.3652 0.2204 0.051 Uiso 1 1 calc R . .
H25B H 0.4431 0.2791 0.2438 0.051 Uiso 1 1 calc R . .
H25C H 0.5013 0.3618 0.3100 0.051 Uiso 1 1 calc R . .
C26 C 0.33180(11) 0.36468(8) 0.26393(7) 0.0262(2) Uani 1 1 d . . .
C27 C 0.29765(12) 0.42498(8) 0.22728(8) 0.0303(3) Uani 1 1 d . . .
H27A H 0.3478 0.4467 0.1940 0.036 Uiso 1 1 calc R . .
C28 C 0.19242(12) 0.45443(8) 0.23783(8) 0.0297(3) Uani 1 1 d . . .
C29 C 0.15857(15) 0.52060(10) 0.19805(10) 0.0435(4) Uani 1 1 d . . .
H29A H 0.2306 0.5556 0.1891 0.065 Uiso 1 1 calc R . .
H29B H 0.1136 0.5560 0.2311 0.065 Uiso 1 1 calc R . .
H29C H 0.1095 0.4931 0.1481 0.065 Uiso 1 1 calc R . .
C30 C 0.11888(12) 0.42216(8) 0.28636(8) 0.0287(3) Uani 1 1 d . . .
H30A H 0.0470 0.4423 0.2938 0.034 Uiso 1 1 calc R . .
C31 C 0.14766(11) 0.36145(8) 0.32412(7) 0.0260(2) Uani 1 1 d . . .
C32 C 0.06925(12) 0.32931(9) 0.37839(8) 0.0332(3) Uani 1 1 d . . .
H32A H -0.0014 0.3554 0.3790 0.050 Uiso 1 1 calc R . .
H32B H 0.1130 0.3436 0.4310 0.050 Uiso 1 1 calc R . .
H32C H 0.0451 0.2680 0.3605 0.050 Uiso 1 1 calc R . .
C33 C 0.25476(11) 0.33170(7) 0.31212(7) 0.0232(2) Uani 1 1 d . . .
C34 C 0.28760(11) 0.26688(8) 0.35323(7) 0.0245(2) Uani 1 1 d . . .
C35 C 0.34450(12) 0.28712(8) 0.42917(8) 0.0317(3) Uani 1 1 d . . .
H35A H 0.3676 0.3442 0.4575 0.038 Uiso 1 1 calc R . .
C36 C 0.36670(13) 0.22201(9) 0.46253(8) 0.0352(3) Uani 1 1 d . . .
H36A H 0.4052 0.2343 0.5145 0.042 Uiso 1 1 calc R . .
C37 C 0.33296(12) 0.13885(9) 0.42047(8) 0.0311(3) Uani 1 1 d . . .
H37A H 0.3493 0.0951 0.4443 0.037 Uiso 1 1 calc R . .
C38 C 0.27554(11) 0.11772(8) 0.34400(7) 0.0246(2) Uani 1 1 d . . .
C39 C 0.25186(10) 0.18308(7) 0.30938(7) 0.0224(2) Uani 1 1 d . . .
C40 C 0.24444(11) 0.02614(8) 0.30381(7) 0.0242(2) Uani 1 1 d . . .
C41 C 0.33304(11) -0.01399(8) 0.27124(7) 0.0257(2) Uani 1 1 d . . .
C42 C 0.45686(12) 0.03461(9) 0.27490(8) 0.0309(3) Uani 1 1 d . . .
H42A H 0.5015 0.0002 0.2406 0.046 Uiso 1 1 calc R . .
H42B H 0.4971 0.0485 0.3285 0.046 Uiso 1 1 calc R . .
H42C H 0.4524 0.0867 0.2580 0.046 Uiso 1 1 calc R . .
C43 C 0.30712(11) -0.10065(8) 0.23982(7) 0.0271(2) Uani 1 1 d . . .
H43A H 0.3670 -0.1279 0.2179 0.033 Uiso 1 1 calc R . .
C44 C 0.19598(11) -0.14862(8) 0.23949(7) 0.0262(2) Uani 1 1 d . . .
C45 C 0.17187(13) -0.24329(8) 0.21029(8) 0.0320(3) Uani 1 1 d . . .
H45B H 0.2247 -0.2595 0.1718 0.048 Uiso 1 1 calc R . .
H45C H 0.0890 -0.2626 0.1862 0.048 Uiso 1 1 calc R . .
H45D H 0.1863 -0.2692 0.2540 0.048 Uiso 1 1 calc R . .
C46 C 0.10917(11) -0.10742(8) 0.27123(7) 0.0263(2) Uani 1 1 d . . .
H46A H 0.0320 -0.1389 0.2696 0.032 Uiso 1 1 calc R . .
C47 C 0.13248(11) -0.02098(8) 0.30538(7) 0.0253(2) Uani 1 1 d . . .
C48 C 0.04100(12) 0.01719(9) 0.34955(8) 0.0308(3) Uani 1 1 d . . .
H48A H 0.0470 0.0762 0.3469 0.046 Uiso 1 1 calc R . .
H48B H 0.0551 0.0142 0.4040 0.046 Uiso 1 1 calc R . .
H48C H -0.0386 -0.0141 0.3264 0.046 Uiso 1 1 calc R . .
F1 F 0.45246(6) 0.50064(5) -0.16498(4) 0.02867(16) Uani 1 1 d . . .
F2 F 0.39844(7) 0.60449(5) -0.04482(5) 0.03505(18) Uani 1 1 d . . .
F3 F 0.20391(8) 0.55993(5) 0.02457(5) 0.0408(2) Uani 1 1 d . . .
F4 F 0.06957(7) 0.40228(5) -0.02883(5) 0.03894(19) Uani 1 1 d . . .
F5 F 0.12740(7) 0.29345(5) -0.14721(4) 0.02955(16) Uani 1 1 d . . .
F6 F 0.08053(6) 0.36943(5) -0.27278(4) 0.02955(16) Uani 1 1 d . . .
F7 F -0.08595(7) 0.28632(6) -0.38820(5) 0.0398(2) Uani 1 1 d . . .
F8 F -0.05886(8) 0.14030(6) -0.48489(5) 0.0476(2) Uani 1 1 d . . .
F9 F 0.14484(8) 0.07848(6) -0.46050(5) 0.0409(2) Uani 1 1 d . . .
F10 F 0.31542(7) 0.16176(5) -0.34663(5) 0.03395(18) Uani 1 1 d . . .
F11 F 0.29510(6) 0.45298(5) -0.31108(4) 0.02927(16) Uani 1 1 d . . .
F12 F 0.42662(7) 0.50921(5) -0.41082(5) 0.03690(18) Uani 1 1 d . . .
F13 F 0.62543(8) 0.44694(7) -0.44492(5) 0.0454(2) Uani 1 1 d . . .
F14 F 0.68303(7) 0.32042(6) -0.38154(5) 0.0434(2) Uani 1 1 d . . .
F15 F 0.55094(7) 0.25896(5) -0.28703(4) 0.03127(17) Uani 1 1 d . . .
F16 F 0.55246(6) 0.36058(5) -0.14055(4) 0.02857(16) Uani 1 1 d . . .
F17 F 0.65702(7) 0.26469(5) -0.06200(4) 0.03330(17) Uani 1 1 d . . .
F18 F 0.54103(8) 0.10999(5) -0.05854(5) 0.0393(2) Uani 1 1 d . . .
F19 F 0.31350(9) 0.05576(5) -0.12870(6) 0.0484(2) Uani 1 1 d . . .
F20 F 0.20989(7) 0.14451(5) -0.21249(5) 0.03476(18) Uani 1 1 d . . .
C49 C 0.28989(10) 0.39134(7) -0.16541(7) 0.0215(2) Uani 1 1 d . . .
C50 C 0.35572(10) 0.47142(7) -0.13407(7) 0.0230(2) Uani 1 1 d . . .
C51 C 0.32984(11) 0.52750(8) -0.07072(7) 0.0261(2) Uani 1 1 d . . .
C52 C 0.23215(12) 0.50556(8) -0.03522(7) 0.0284(3) Uani 1 1 d . . .
C53 C 0.16382(11) 0.42620(8) -0.06332(8) 0.0272(3) Uani 1 1 d . . .
C54 C 0.19493(10) 0.37172(7) -0.12540(7) 0.0236(2) Uani 1 1 d . . .
C55 C 0.20727(10) 0.26882(8) -0.30114(7) 0.0238(2) Uani 1 1 d . . .
C56 C 0.10272(11) 0.29734(8) -0.31693(7) 0.0255(2) Uani 1 1 d . . .
C57 C 0.01375(11) 0.25567(9) -0.37781(8) 0.0302(3) Uani 1 1 d . . .
C58 C 0.02708(12) 0.18202(9) -0.42668(8) 0.0331(3) Uani 1 1 d . . .
C59 C 0.12972(12) 0.15095(9) -0.41461(8) 0.0315(3) Uani 1 1 d . . .
C60 C 0.21605(11) 0.19497(8) -0.35371(7) 0.0269(2) Uani 1 1 d . . .
C61 C 0.41686(10) 0.35483(7) -0.29023(7) 0.0226(2) Uani 1 1 d . . .
C62 C 0.39144(10) 0.41794(8) -0.32611(7) 0.0243(2) Uani 1 1 d . . .
C63 C 0.45814(11) 0.44866(8) -0.37783(7) 0.0278(3) Uani 1 1 d . . .
C64 C 0.55817(12) 0.41659(9) -0.39608(7) 0.0314(3) Uani 1 1 d . . .
C65 C 0.58707(11) 0.35348(9) -0.36353(7) 0.0304(3) Uani 1 1 d . . .
C66 C 0.51644(11) 0.32336(8) -0.31300(7) 0.0255(2) Uani 1 1 d . . .
C67 C 0.37791(11) 0.25653(7) -0.18481(7) 0.0230(2) Uani 1 1 d . . .
C68 C 0.48991(11) 0.28406(7) -0.14108(7) 0.0242(2) Uani 1 1 d . . .
C69 C 0.54566(11) 0.23676(8) -0.09903(7) 0.0267(3) Uani 1 1 d . . .
C70 C 0.48713(13) 0.15866(8) -0.09658(7) 0.0305(3) Uani 1 1 d . . .
C71 C 0.37334(13) 0.13052(8) -0.13380(8) 0.0318(3) Uani 1 1 d . . .
C72 C 0.32136(11) 0.17892(8) -0.17711(8) 0.0276(3) Uani 1 1 d . . .
B1 B 0.32255(11) 0.31811(8) -0.23524(8) 0.0213(2) Uani 1 1 d . . .
C73 C 0.5981(2) 0.06346(12) -0.47330(11) 0.0576(5) Uani 1 1 d . . .
H73A H 0.6658 0.1070 -0.4551 0.069 Uiso 1 1 calc R . .
C74 C 0.5029(2) 0.06046(12) -0.43221(10) 0.0562(5) Uani 1 1 d . . .
H74A H 0.5047 0.1020 -0.3856 0.067 Uiso 1 1 calc R . .
C75 C 0.4050(2) -0.00258(13) -0.45841(11) 0.0563(5) Uani 1 1 d . . .
H75A H 0.3393 -0.0046 -0.4298 0.068 Uiso 1 1 calc R . .
C76 C -0.07929(13) 0.45116(9) -0.46623(9) 0.0357(3) Uani 1 1 d . . .
H76A H -0.1335 0.4177 -0.4431 0.043 Uiso 1 1 calc R . .
C77 C 0.04127(13) 0.46701(9) -0.43961(8) 0.0357(3) Uani 1 1 d . . .
H77A H 0.0697 0.4444 -0.3982 0.043 Uiso 1 1 calc R . .
C78 C 0.12041(12) 0.51576(9) -0.47340(9) 0.0354(3) Uani 1 1 d . . .
H78A H 0.2030 0.5265 -0.4551 0.042 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 C15 1.9379(12) . ?
Al1 C39 1.9412(12) . ?
Al1 C33 2.3532(12) . ?
C1 C2 1.511(2) . ?
C2 C3 1.397(2) . ?
C2 C9 1.405(2) . ?
C3 C4 1.387(2) . ?
C4 C6 1.390(2) . ?
C4 C5 1.510(2) . ?
C6 C7 1.395(2) . ?
C7 C9 1.4077(19) . ?
C7 C8 1.503(2) . ?
C9 C10 1.4930(19) . ?
C10 C11 1.3966(18) . ?
C10 C15 1.4082(17) . ?
C11 C12 1.389(2) . ?
C12 C13 1.384(2) . ?
C13 C14 1.3955(17) . ?
C14 C15 1.4047(18) . ?
C14 C16 1.4970(17) . ?
C16 C17 1.4160(17) . ?
C16 C23 1.4194(17) . ?
C17 C19 1.3847(18) . ?
C17 C18 1.5076(17) . ?
C19 C20 1.3950(18) . ?
C20 C22 1.3858(18) . ?
C20 C21 1.5032(18) . ?
C22 C23 1.3959(18) . ?
C23 C24 1.5159(17) . ?
C25 C26 1.5087(18) . ?
C26 C27 1.3917(18) . ?
C26 C33 1.4186(17) . ?
C27 C28 1.3896(19) . ?
C28 C30 1.3936(19) . ?
C28 C29 1.5083(19) . ?
C30 C31 1.3892(18) . ?
C31 C33 1.4159(17) . ?
C31 C32 1.5050(18) . ?
C33 C34 1.4997(16) . ?
C34 C35 1.3885(18) . ?
C34 C39 1.4083(17) . ?
C35 C36 1.385(2) . ?
C36 C37 1.388(2) . ?
C37 C38 1.3982(17) . ?
C38 C39 1.4063(16) . ?
C38 C40 1.4965(17) . ?
C40 C47 1.4021(17) . ?
C40 C41 1.4054(18) . ?
C41 C43 1.3925(18) . ?
C41 C42 1.5089(18) . ?
C43 C44 1.3927(18) . ?
C44 C46 1.3917(18) . ?
C44 C45 1.5095(17) . ?
C46 C47 1.3974(18) . ?
C47 C48 1.5082(17) . ?
F1 C50 1.3551(13) . ?
F2 C51 1.3462(14) . ?
F3 C52 1.3355(14) . ?
F4 C53 1.3434(14) . ?
F5 C54 1.3544(14) . ?
F6 C56 1.3523(15) . ?
F7 C57 1.3398(15) . ?
F8 C58 1.3421(15) . ?
F9 C59 1.3410(16) . ?
F10 C60 1.3527(14) . ?
F11 C62 1.3530(14) . ?
F12 C63 1.3468(15) . ?
F13 C64 1.3416(15) . ?
F14 C65 1.3433(15) . ?
F15 C66 1.3503(14) . ?
F16 C68 1.3511(14) . ?
F17 C69 1.3446(14) . ?
F18 C70 1.3454(14) . ?
F19 C71 1.3427(15) . ?
F20 C72 1.3504(15) . ?
C49 C50 1.3847(17) . ?
C49 C54 1.3932(16) . ?
C49 B1 1.6506(17) . ?
C50 C51 1.3823(17) . ?
C51 C52 1.3781(18) . ?
C52 C53 1.3791(18) . ?
C53 C54 1.3784(18) . ?
C55 C56 1.3875(17) . ?
C55 C60 1.3903(17) . ?
C55 B1 1.6554(17) . ?
C56 C57 1.3905(18) . ?
C57 C58 1.373(2) . ?
C58 C59 1.379(2) . ?
C59 C60 1.3820(18) . ?
C61 C66 1.3908(17) . ?
C61 C62 1.3921(17) . ?
C61 B1 1.6595(17) . ?
C62 C63 1.3809(17) . ?
C63 C64 1.3793(19) . ?
C64 C65 1.370(2) . ?
C65 C66 1.3862(18) . ?
C67 C72 1.3856(18) . ?
C67 C68 1.3935(17) . ?
C67 B1 1.6578(17) . ?
C68 C69 1.3819(17) . ?
C69 C70 1.371(2) . ?
C70 C71 1.370(2) . ?
C71 C72 1.3889(18) . ?
C73 C74 1.374(3) . ?
C73 C75 1.391(3) 2_654 ?
C74 C75 1.374(3) . ?
C75 C73 1.391(3) 2_654 ?
C76 C78 1.386(2) 2_564 ?
C76 C77 1.387(2) . ?
C77 C78 1.387(2) . ?
C78 C76 1.386(2) 2_564 ?
