#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200340.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_2200340
loop_
_publ_author_name
'Twamley, Brendan'
'Hardman, Ned J.'
'Power, Philip P.'
_publ_section_title
;
A primary monomeric alane,
[N,N'-bis(2,6-diisopropylphenyl)pentane-2,4-diiminato-N,N']dihydridoaluminium
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Al H2 (C29 H41 N2)]'
_chemical_formula_moiety         'C29 H43 Al N2'
_chemical_formula_sum            'C29 H43 Al N2'
_chemical_formula_weight         446.63
_chemical_melting_point          194
_chemical_name_common            NacNacAlH2
_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                 104.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4720(9)
_cell_length_b                   16.0700(12)
_cell_length_c                   14.0635(11)
_cell_measurement_temperature    90(2)
_cell_volume                     2726.9(4)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.088
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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_database_code               2200340
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .12501(9) .18487(7) .84650(8) .0149(2) Uani d . 1 . . N
C1 .13933(11) .26696(8) .83925(10) .0163(3) Uani d . 1 . . C
Al1 .14703(4) .10414(3) .75467(4) .02459(12) Uani d . 1 . . Al
H1 .0393(16) .0612(13) .7048(15) .049(6) Uiso d . 1 . . H
H2 .2397(16) .0438(12) .7994(15) .050(6) Uiso d . 1 . . H
N2 .19198(9) .17998(7) .66866(8) .0154(2) Uani d . 1 . . N
C2 .17536(12) .30302(8) .76191(10) .0177(3) Uani d . 1 . . C
H2A .1838 .3618 .7639 .021 Uiso calc R 1 . . H
C3 .20034(11) .26232(8) .68201(10) .0161(3) Uani d . 1 . . C
C4 .11569(13) .32422(9) .91637(11) .0217(3) Uani d . 1 . . C
H4A .1569 .3053 .9817 .033 Uiso calc R 1 . . H
H4B .0361 .3236 .9125 .033 Uiso calc R 1 . . H
H4C .1387 .3809 .9051 .033 Uiso calc R 1 . . H
C5 .23797(13) .31563(9) .60861(11) .0231(3) Uani d . 1 . . C
H5A .3068 .2929 .5976 .035 Uiso calc R 1 . . H
H5B .2511 .3725 .6340 .035 Uiso calc R 1 . . H
H5C .1806 .3162 .5464 .035 Uiso calc R 1 . . H
C6 .08689(11) .15309(8) .92883(10) .0156(3) Uani d . 1 . . C
C7 .16504(12) .12842(8) 1.01478(10) .0175(3) Uani d . 1 . . C
C8 .12557(12) .09619(9) 1.09182(11) .0202(3) Uani d . 1 . . C
H8A .1770 .0813 1.1516 .024 Uiso calc R 1 . . H
C9 .01341(13) .08551(9) 1.08315(11) .0207(3) Uani d . 1 . . C
H9A -.0116 .0623 1.1358 .025 Uiso calc R 1 . . H
C10 -.06201(12) .10893(8) .99715(11) .0189(3) Uani d . 1 . . C
H10A -.1389 .1005 .9910 .023 Uiso calc R 1 . . H
C11 -.02798(11) .14461(8) .91916(10) .0162(3) Uani d . 1 . . C
C12 -.11409(11) .17428(8) .82859(10) .0185(3) Uani d . 1 . . C
H12A -.0742 .2024 .7842 .022 Uiso calc R 1 . . H
C13 -.18057(13) .10202(9) .77182(12) .0281(3) Uani d . 1 . . C
H13A -.1298 .0618 .7541 .042 Uiso calc R 1 . . H
H13B -.2317 .1233 .7119 .042 Uiso calc R 1 . . H
H13C -.2228 .0747 .8130 .042 Uiso calc R 1 . . H
C14 -.19321(13) .23786(10) .85581(12) .0263(3) Uani d . 1 . . C
H14A -.1501 .2826 .8951 .039 Uiso calc R 1 . . H
H14B -.2387 .2103 .8940 .039 Uiso calc R 1 . . H
H14C -.2414 .2613 .7957 .039 Uiso calc R 1 . . H
C15 .28919(12) .13502(10) 1.02585(11) .0233(3) Uani d . 1 . . C
H15A .3011 .1625 .9655 .028 Uiso calc R 1 . . H
C16 .34624(15) .18802(12) 1.11478(13) .0362(4) Uani d . 1 . . C
H16A .3122 .2434 1.1089 .054 Uiso calc R 1 . . H
H16B .4252 .1934 1.1173 .054 Uiso calc R 1 . . H
H16C .3379 .1612 1.1751 .054 Uiso calc R 1 . . H
C17 .34250(14) .04829(11) 1.03406(15) .0375(4) Uani d . 1 . . C
H17A .3088 .0159 .9750 .056 Uiso calc R 1 . . H
H17B .3305 .0197 1.0921 .056 Uiso calc R 1 . . H
H17C .4222 .0539 1.0403 .056 Uiso calc R 1 . . H
C18 .21798(11) .14167(8) .58349(10) .0153(3) Uani d . 1 . . C
C19 .32530(11) .10944(8) .59262(10) .0164(3) Uani d . 1 . . C
C20 .34473(12) .06425(8) .51377(11) .0196(3) Uani d . 1 . . C
H20A .4164 .0418 .5187 .024 Uiso calc R 1 . . H
C21 .26194(12) .05156(9) .42872(11) .0209(3) Uani d . 1 . . C
H21A .2763 .0195 .3765 .025 Uiso calc R 1 . . H
C22 .15775(12) .08584(9) .41994(11) .0200(3) Uani d . 1 . . C
H22A .1017 .0780 .3608 .024 Uiso calc R 1 . . H
C23 .13359(11) .13165(8) .49633(10) .0167(3) Uani d . 1 . . C
C24 .01886(12) .16973(9) .48226(11) .0214(3) Uani d . 1 . . C
H24A .0185 .2024 .5427 .026 Uiso calc R 1 . . H
C25 -.00777(14) .22971(10) .39450(12) .0294(4) Uani d . 1 . . C
H25A -.0804 .2553 .3891 .044 Uiso calc R 1 . . H
H25B -.0090 .1989 .3341 .044 Uiso calc R 1 . . H
H25C .0491 .2732 .4043 .044 Uiso calc R 1 . . H
C26 -.07134(13) .10334(11) .46915(14) .0334(4) Uani d . 1 . . C
H26A -.1436 .1303 .4611 .050 Uiso calc R 1 . . H
H26B -.0563 .0672 .5272 .050 Uiso calc R 1 . . H
H26C -.0720 .0699 .4107 .050 Uiso calc R 1 . . H
C27 .42052(12) .12525(9) .68205(11) .0206(3) Uani d . 1 . . C
H27A .3912 .1579 .7305 .025 Uiso calc R 1 . . H
C28 .51139(13) .17755(10) .65397(12) .0276(3) Uani d . 1 . . C
H28A .4784 .2281 .6198 .041 Uiso calc R 1 . . H
H28B .5458 .1450 .6107 .041 Uiso calc R 1 . . H
H28C .5678 .1929 .7136 .041 Uiso calc R 1 . . H
C29 .47128(15) .04511(11) .73211(13) .0362(4) Uani d . 1 . . C
H29A .4143 .0131 .7529 .054 Uiso calc R 1 . . H
H29B .5315 .0588 .7897 .054 Uiso calc R 1 . . H
H29C .5006 .0120 .6859 .054 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 .0173(6) .0157(5) .0126(5) -.0003(4) .0053(4) .0006(4)
C1 .0141(6) .0185(6) .0156(7) .0002(5) .0027(5) -.0008(5)
Al1 .0421(3) .0155(2) .0222(2) -.00386(19) .0194(2) -.00197(17)
N2 .0173(6) .0167(5) .0135(6) -.0002(4) .0061(4) -.0009(4)
C2 .0213(7) .0143(6) .0184(7) -.0002(5) .0067(6) .0003(5)
C3 .0155(7) .0175(6) .0153(7) .0000(5) .0042(5) .0016(5)
C4 .0280(8) .0184(6) .0212(7) -.0016(6) .0109(6) -.0030(5)
C5 .0327(8) .0191(7) .0212(8) -.0017(6) .0140(6) .0018(5)
C6 .0196(7) .0152(6) .0133(6) -.0014(5) .0067(5) -.0012(5)
C7 .0202(7) .0172(6) .0155(7) -.0006(5) .0054(5) .0002(5)
C8 .0253(8) .0203(7) .0145(7) .0013(6) .0038(6) .0015(5)
C9 .0282(8) .0191(6) .0178(7) -.0004(6) .0114(6) .0007(5)
C10 .0195(7) .0176(6) .0218(7) -.0004(5) .0093(6) -.0026(5)
C11 .0179(7) .0143(6) .0169(7) .0003(5) .0056(5) -.0023(5)
C12 .0165(7) .0208(6) .0181(7) .0006(5) .0044(5) -.0007(5)
C13 .0253(8) .0257(7) .0280(9) .0016(6) -.0031(7) -.0057(6)
C14 .0237(8) .0276(8) .0265(8) .0062(6) .0042(7) -.0029(6)
C15 .0181(7) .0314(8) .0198(8) -.0022(6) .0037(6) .0030(6)
C16 .0293(9) .0450(10) .0297(10) -.0102(8) -.0007(7) -.0007(8)
C17 .0245(9) .0417(10) .0458(12) .0085(7) .0076(8) .0074(8)
C18 .0185(7) .0146(6) .0139(6) -.0011(5) .0062(5) .0003(5)
C19 .0176(7) .0168(6) .0156(7) .0001(5) .0056(5) .0013(5)
C20 .0190(7) .0195(6) .0214(7) .0024(5) .0071(6) -.0008(5)
C21 .0245(8) .0206(7) .0200(7) -.0024(6) .0100(6) -.0060(5)
C22 .0197(7) .0243(7) .0153(7) -.0036(5) .0030(5) -.0034(5)
C23 .0166(7) .0176(6) .0163(7) -.0009(5) .0048(5) .0004(5)
C24 .0176(7) .0265(7) .0196(7) .0028(6) .0041(6) -.0008(6)
C25 .0265(8) .0328(8) .0280(9) .0061(7) .0053(7) .0081(7)
C26 .0165(8) .0369(9) .0462(11) .0008(7) .0069(7) .0047(8)
C27 .0171(7) .0268(7) .0168(7) .0013(5) .0022(6) -.0006(5)
C28 .0203(8) .0326(8) .0273(9) -.0043(6) .0011(6) -.0009(6)
C29 .0334(10) .0368(9) .0319(10) .0018(8) -.0036(8) .0117(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.3386(17) ?
N1 C6 . 1.4511(16) ?
N1 Al1 . 1.8989(12) ?
C1 C2 . 1.4030(18) ?
C1 C4 . 1.5072(19) ?
Al1 N2 . 1.8989(12) ?
Al1 H1 . 1.51(2) ?
Al1 H2 . 1.518(19) ?
N2 C3 . 1.3369(17) ?
N2 C18 . 1.4544(16) ?
C2 C3 . 1.4017(18) ?
C2 H2A . .9500 ?
C3 C5 . 1.5048(18) ?
C4 H4A . .9800 ?
C4 H4B . .9800 ?
C4 H4C . .9800 ?
C5 H5A . .9800 ?
C5 H5B . .9800 ?
C5 H5C . .9800 ?
C6 C7 . 1.404(2) ?
C6 C11 . 1.4111(19) ?
C7 C8 . 1.3980(19) ?
C7 C15 . 1.520(2) ?
C8 C9 . 1.384(2) ?
C8 H8A . .9500 ?
C9 C10 . 1.383(2) ?
C9 H9A . .9500 ?
C10 C11 . 1.3956(19) ?
C10 H10A . .9500 ?
C11 C12 . 1.520(2) ?
C12 C13 . 1.529(2) ?
C12 C14 . 1.5347(19) ?
C12 H12A . 1.0000 ?
C13 H13A . .9800 ?
C13 H13B . .9800 ?
C13 H13C . .9800 ?
C14 H14A . .9800 ?
C14 H14B . .9800 ?
C14 H14C . .9800 ?
C15 C16 . 1.531(2) ?
C15 C17 . 1.536(2) ?
C15 H15A . 1.0000 ?
C16 H16A . .9800 ?
C16 H16B . .9800 ?
C16 H16C . .9800 ?
C17 H17A . .9800 ?
C17 H17B . .9800 ?
C17 H17C . .9800 ?
C18 C23 . 1.4083(19) ?
C18 C19 . 1.4104(19) ?
C19 C20 . 1.3970(19) ?
C19 C27 . 1.517(2) ?
C20 C21 . 1.383(2) ?
C20 H20A . .9500 ?
C21 C22 . 1.388(2) ?
C21 H21A . .9500 ?
C22 C23 . 1.3968(19) ?
C22 H22A . .9500 ?
C23 C24 . 1.5224(19) ?
C24 C26 . 1.527(2) ?
C24 C25 . 1.535(2) ?
C24 H24A . 1.0000 ?
C25 H25A . .9800 ?
C25 H25B . .9800 ?
C25 H25C . .9800 ?
C26 H26A . .9800 ?
C26 H26B . .9800 ?
C26 H26C . .9800 ?
C27 C29 . 1.526(2) ?
C27 C28 . 1.541(2) ?
C27 H27A . 1.0000 ?
C28 H28A . .9800 ?
C28 H28B . .9800 ?
C28 H28C . .9800 ?
C29 H29A . .9800 ?
C29 H29B . .9800 ?
C29 H29C . .9800 ?