#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200542.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_2200542
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m298
_journal_page_last  m300
_publ_section_title
;
Methylzinc tert-butoxide tetrahydrofuran solvate
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Linton, David J.'
  'Wheatley, Andrew E. H.'
_chemical_name_common
;
 Methylzinc tert-butoxide, thf solvate
;
_chemical_formula_moiety  'C20 H48 O4 Zn4, C4 H8 O'
_chemical_formula_sum  'C24 H56 O5 Zn4'
_chemical_formula_iupac  '[Zn4 (C H3)4 (C4 H9 O)4], C4 H8 O'
_chemical_formula_weight  686.17
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 41/a c d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, z+1/2'
  'y+1/4, x+1/4, z+1/4'
  '-y+3/4, x+1/4, z+3/4'
  'x, -y+1/2, z+1/2'
  '-x, -y+1/2, z'
  'y+1/4, -x+1/4, z+3/4'
  '-y+3/4, -x+1/4, z+1/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, y+1/2, z+1'
  'y+3/4, x+3/4, z+3/4'
  '-y+5/4, x+3/4, z+5/4'
  'x+1/2, -y+1, z+1'
  '-x+1/2, -y+1, z+1/2'
  'y+3/4, -x+3/4, z+5/4'
  '-y+5/4, -x+3/4, z+3/4'
  '-x, -y, -z'
  'x, -y, -z-1/2'
  '-y-1/4, -x-1/4, -z-1/4'
  'y-3/4, -x-1/4, -z-3/4'
  '-x, y-1/2, -z-1/2'
  'x, y-1/2, -z'
  '-y-1/4, x-1/4, -z-3/4'
  'y-3/4, x-1/4, -z-1/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-y+1/4, -x+1/4, -z+1/4'
  'y-1/4, -x+1/4, -z-1/4'
  '-x+1/2, y, -z'
  'x+1/2, y, -z+1/2'
  '-y+1/4, x+1/4, -z-1/4'
  'y-1/4, x+1/4, -z+1/4'
_cell_length_a  14.8323(7)
_cell_length_b  14.8323(7)
_cell_length_c  30.0976(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6621.4(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  230(2)
_exptl_crystal_density_diffrn  1.377
_diffrn_ambient_temperature  230(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
  Zn1  .92092(2)  .31641(2)  .411143(11)  .04359(17) Uani d . 1 . . Zn
  O1  .92858(12)  .30983(13)  .34258(6)  .0379(5) Uani d . 1 . . O
  C1  .8386(3)  .3859(3)  .44904(14)  .0948(14) Uani d . 1 . . C
  H1A  .8558  .3785  .4799  .142 Uiso calc R 1 . . H
  H1B  .7774  .3644  .4449  .142 Uiso calc R 1 . . H
  H1C  .8418  .4492  .4411  .142 Uiso calc R 1 . . H
  C2  .8667(2)  .3620(2)  .31474(11)  .0674(10) Uani d . 1 . . C
  C3  .7720(3)  .3322(3)  .32614(16)  .0916(14) Uani d . 1 . . C
  H3A  .7606  .3429  .3574  .137 Uiso calc R 1 . . H
  H3B  .7655  .2684  .3198  .137 Uiso calc R 1 . . H
  H3C  .7290  .3661  .3085  .137 Uiso calc R 1 . . H
  C4  .8815(3)  .4603(3)  .32558(16)  .0970(15) Uani d . 1 . . C
  H4A  .8683  .4708  .3567  .146 Uiso calc R 1 . . H
  H4B  .8420  .4971  .3074  .146 Uiso calc R 1 . . H
  H4C  .9438  .4762  .3196  .146 Uiso calc R 1 . . H
  C5  .8898(4)  .3403(3)  .26667(13)  .1000(16) Uani d . 1 . . C
  H5A  .8813  .2764  .2614  .150 Uiso calc R 1 . . H
  H5B  .9521  .3563  .2609  .150 Uiso calc R 1 . . H
  H5C  .8507  .3744  .2471  .150 Uiso calc R 1 . . H
  O2  .5473(14)  .1892(11)  .3922(8)  .123(4) Uiso d PD  .25 A -1 O
  C6  .542(2)  .2796(17)  .4086(7)  .123(4) Uiso d PD  .25 A -1 C
  H6A  .5095  .2806  .4369  .148 Uiso calc PR  .25 A -1 H
  H6B  .6026  .3036  .4134  .148 Uiso calc PR  .25 A -1 H
  C7  .496(3)  .3331(14)  .3768(9)  .123(4) Uiso d PD  .25 A -1 C
  H7A  .5349  .3814  .3659  .148 Uiso calc PR  .25 A -1 H
  H7B  .4420  .3604  .3902  .148 Uiso calc PR  .25 A -1 H
  C8  .470(2)  .2738(16)  .3406(7)  .123(4) Uiso d PD  .25 A -1 C
  H8A  .4068  .2832  .3327  .148 Uiso calc PR  .25 A -1 H
  H8B  .5074  .2859  .3144  .148 Uiso calc PR  .25 A -1 H
  C9  .4839(19)  .1837(13)  .3556(11)  .123(4) Uiso d PD  .25 A -1 C
  H9A  .5085  .1464  .3316  .148 Uiso calc PR  .25 A -1 H
  H9B  .4268  .1572  .3656  .148 Uiso calc PR  .25 A -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
  Zn1  .0424(2)  .0425(2)  .0458(3)  .00873(13)  .00716(14)  -.00553(13)
  O1  .0359(10)  .0374(10)  .0403(10)  .0039(7)  -.0077(7)  .0077(8)
  C1  .091(3)  .098(3)  .095(3)  .034(3)  .029(2)  -.030(2)
  C2  .061(2)  .069(2)  .073(2)  .0131(18)  -.0218(17)  .0262(18)
  C3  .050(2)  .106(3)  .118(3)  .018(2)  -.030(2)  .023(3)
  C4  .100(3)  .058(2)  .133(4)  .025(2)  -.018(3)  .039(2)
  C5  .110(4)  .132(4)  .058(2)  .009(3)  -.033(2)  .036(2)
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
  Zn1 C1 . 1.963(3) ?
  Zn1 O1 28_666 2.0647(19) ?
  Zn1 O1 31_646 2.0673(18) ?
  Zn1 O1 . 2.0690(19) ?
  Zn1 Zn1 6_755 3.0633(7) ?
  Zn1 Zn1 28_666 3.0701(6) ?
  Zn1 Zn1 31_646 3.0701(6) ?
  O1 C2 . 1.465(3) ?
  O1 Zn1 31_646 2.0647(19) ?
  O1 Zn1 28_666 2.0673(18) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C1 H1C .  .9700 ?
  C2 C4 . 1.510(6) ?
  C2 C3 . 1.512(5) ?
  C2 C5 . 1.522(6) ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C3 H3C .  .9700 ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C4 H4C .  .9700 ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C5 H5C .  .9700 ?
  O2 C6 . 1.429(17) ?
  O2 C9 . 1.451(17) ?
  C6 C7 . 1.419(18) ?
  C6 H6A .  .9800 ?
  C6 H6B .  .9800 ?
  C7 C8 . 1.450(17) ?
  C7 H7A .  .9800 ?
  C7 H7B .  .9800 ?
  C8 C9 . 1.424(18) ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
  C9 H9A .  .9800 ?
  C9 H9B .  .9800 ?