#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011618.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_2011618
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1438
_journal_page_last  1439
_publ_section_title
;
  Bis(\m~2~-hydroxo)--bis(diisopropylgallium)--
  1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane
;
loop_
_publ_author_name
  'Boag, Neil M.'
  'Coward, Kathleen M.'
  'Jones, Anthony C.'
  'Pemble, Martyn E.'
  'Thompson, J. Robin'
_chemical_formula_moiety  'C12 H30 Ga2 O2, C14 H32 N4'
_chemical_formula_sum  'C26 H62 Ga2 N4 O2'
_chemical_formula_iupac  '[Ga2 (C3 H7 )4 (OH)2 ] , C14 H32 N4 '
_chemical_formula_weight  602.24
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.5877(7)
_cell_length_b  9.7161(17)
_cell_length_c  11.1425(10)
_cell_angle_alpha  113.138(8)
_cell_angle_beta  97.516(4)
_cell_angle_gamma  98.551(7)
_cell_volume  826.92(18)
_cell_formula_units_Z  1
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.209
_diffrn_ambient_temperature  223(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
  Ga  .53668(2)  .66406(2)  .528901(17)  .03091(7) Uani d . 1 . . Ga
  O  .40399(15)  .52378(13)  .57831(12)  .0354(3) Uani d . 1 . . O
  H1  .383(3)  .541(3)  .650(2)  .049(6) Uiso d . 1 . . H
  C6  .7236(2)  .8007(2)  .67372(17)  .0388(4) Uani d . 1 . . C
  H6  .7462  .7502  .7339  .047 Uiso calc R 1 . . H
  C61  .6890(3)  .9559(2)  .7565(2)  .0561(5) Uani d . 1 . . C
  H61A  .7801 1.0159  .8297  .084 Uiso calc R 1 . . H
  H61B  .5937  .9405  .7917  .084 Uiso calc R 1 . . H
  H61C  .6713 1.0099  .7007  .084 Uiso calc R 1 . . H
  C62  .8728(3)  .8212(3)  .6163(2)  .0571(5) Uani d . 1 . . C
  H62A  .8548  .8728  .5586  .086 Uiso calc R 1 . . H
  H62B  .8939  .7214  .5653  .086 Uiso calc R 1 . . H
  H62C  .9646  .8822  .6886  .086 Uiso calc R 1 . . H
  C7  .3975(2)  .7377(2)  .42098(18)  .0386(4) Uani d . 1 . . C
  H7  .4677  .8158  .4041  .046 Uiso calc R 1 . . H
  C71  .2771(3)  .8157(3)  .4988(2)  .0582(6) Uani d . 1 . . C
  H71A  .2115  .8527  .4454  .087 Uiso calc R 1 . . H
  H71B  .3350  .9014  .5813  .087 Uiso calc R 1 . . H
  H71C  .2084  .7424  .5190  .087 Uiso calc R 1 . . H
  C72  .3091(3)  .6111(3)  .2862(2)  .0522(5) Uani d . 1 . . C
  H72A  .2371  .5340  .2996  .078 Uiso calc R 1 . . H
  H72B  .3866  .5644  .2368  .078 Uiso calc R 1 . . H
  H72C  .2473  .6543  .2362  .078 Uiso calc R 1 . . H
  N1  .27516(19)  .30534(17)  .90116(15)  .0407(3) Uani d . 1 . . N
  C11  .1385(3)  .2823(3)  .9623(2)  .0639(6) Uani d . 1 . . C
  H11A  .0618  .1886  .9015  .096 Uiso calc R 1 . . H
  H11B  .0868  .3686  .9811  .096 Uiso calc R 1 . . H
  H11C  .1763  .2743 1.0447  .096 Uiso calc R 1 . . H
  C1  .2215(2)  .3106(2)  .77267(18)  .0486(5) Uani d . 1 . . C
  H1A  .1370  .2188  .7173  .058 Uiso calc R 1 . . H
  H1B  .3122  .3059  .7273  .058 Uiso calc R 1 . . H
  C2  .1576(2)  .4503(3)  .7804(2)  .0530(5) Uani d . 1 . . C
  H2A  .0867  .4245  .6947  .064 Uiso calc R 1 . . H
  H2B  .0920  .4741  .8486  .064 Uiso calc R 1 . . H
  N2  .2813(2)  .5889(2)  .81193(15)  .0431(4) Uani d . 1 . . N
  C21  .2001(3)  .7068(3)  .7979(3)  .0716(8) Uani d . 1 . . C
  H21A  .1292  .6643  .7107  .107 Uiso calc R 1 . . H
  H21B  .2801  .7941  .8072  .107 Uiso calc R 1 . . H
  H21C  .1377  .7395  .8665  .107 Uiso calc R 1 . . H
  C3  .3790(3)  .6456(2)  .94756(18)  .0431(4) Uani d . 1 . . C
  H3A  .4208  .5610  .9571  .052 Uiso calc R 1 . . H
  H3B  .3094  .6777 1.0119  .052 Uiso calc R 1 . . H
  C4  .5192(3)  .7786(2)  .9817(2)  .0494(5) Uani d . 1 . . C
  H4A  .4783  .8701  .9896  .059 Uiso calc R 1 . . H
  H4B  .5793  .7542  .9098  .059 Uiso calc R 1 . . H
  C5  .6313(3)  .8118(2) 1.1126(2)  .0510(5) Uani d . 1 . . C
  H5A  .7051  .9118 1.1434  .061 Uiso calc R 1 . . H
  H5B  .5673  .8176 1.1804  .061 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
  Ga  .03262(10)  .02896(10)  .03068(10)  .00787(7)  .00861(7)  .01104(7)
  O  .0417(7)  .0324(6)  .0343(6)  .0103(5)  .0180(5)  .0125(5)
  C6  .0414(9)  .0361(9)  .0343(8)  .0058(7)  .0026(7)  .0127(7)
  C61  .0582(13)  .0394(10)  .0545(12)  .0035(9)  .0124(10)  .0055(9)
  C62  .0382(10)  .0646(14)  .0547(12)  .0066(9)  .0059(9)  .0137(10)
  C7  .0387(9)  .0412(9)  .0417(9)  .0104(7)  .0113(7)  .0220(8)
  C71  .0604(13)  .0681(14)  .0605(13)  .0349(12)  .0214(11)  .0317(11)
  C72  .0441(11)  .0632(13)  .0442(11)  .0096(9)  -.0004(9)  .0211(10)
  N1  .0431(8)  .0392(8)  .0324(7)  .0000(6)  .0125(6)  .0093(6)
  C11  .0566(13)  .0780(16)  .0523(12)  -.0026(12)  .0221(11)  .0251(12)
  C1  .0431(10)  .0565(12)  .0323(9)  -.0018(9)  .0079(8)  .0087(8)
  C2  .0353(10)  .0857(16)  .0410(10)  .0173(10)  .0101(8)  .0276(10)
  N2  .0459(9)  .0610(10)  .0370(8)  .0286(8)  .0171(7)  .0270(7)
  C21  .0844(18)  .103(2)  .0690(15)  .0680(17)  .0364(14)  .0561(15)
  C3  .0579(12)  .0447(10)  .0354(9)  .0187(9)  .0161(8)  .0213(8)
  C4  .0743(14)  .0342(9)  .0484(11)  .0167(9)  .0227(10)  .0218(8)
  C5  .0728(14)  .0288(9)  .0421(10)  .0023(9)  .0160(10)  .0074(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
  Ga O 2_666 1.9339(12) y
  Ga O . 1.9368(12) y
  Ga C7 . 1.9853(18) y
  Ga C6 . 1.9872(18) y
  Ga Ga 2_666 2.9425(7) y
  O Ga 2_666 1.9339(12) ?
  O H1 .  .80(2) y
  C6 C61 . 1.524(3) ?
  C6 C62 . 1.526(3) ?
  C6 H6 .  .9900 ?
  C61 H61A .  .9700 ?
  C61 H61B .  .9700 ?
  C61 H61C .  .9700 ?
  C62 H62A .  .9700 ?
  C62 H62B .  .9700 ?
  C62 H62C .  .9700 ?
  C7 C72 . 1.522(3) ?
  C7 C71 . 1.532(3) ?
  C7 H7 .  .9900 ?
  C71 H71A .  .9700 ?
  C71 H71B .  .9700 ?
  C71 H71C .  .9700 ?
  C72 H72A .  .9700 ?
  C72 H72B .  .9700 ?
  C72 H72C .  .9700 ?
  N1 C5 2_667 1.460(3) ?
  N1 C11 . 1.463(2) ?
  N1 C1 . 1.468(2) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C11 H11C .  .9700 ?
  C1 C2 . 1.514(3) ?
  C1 H1A .  .9800 ?
  C1 H1B .  .9800 ?
  C2 N2 . 1.473(3) ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  N2 C3 . 1.472(2) ?
  N2 C21 . 1.474(2) ?
  C21 H21A .  .9700 ?
  C21 H21B .  .9700 ?
  C21 H21C .  .9700 ?
  C3 C4 . 1.515(3) ?
  C3 H3A .  .9800 ?
  C3 H3B .  .9800 ?
  C4 C5 . 1.526(3) ?
  C4 H4A .  .9800 ?
  C4 H4B .  .9800 ?
  C5 N1 2_667 1.460(3) ?
  C5 H5A .  .9800 ?
  C5 H5B .  .9800 ?