#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200219.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_2200219
loop_
_publ_author_name
'Mague, Joel T.'
'Alworth, William L.'
'Foroozesh, Maryam'
_publ_section_title
;
1-Adamantyl propargyl ether
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o220
_journal_page_last               o221
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H18 O'
_chemical_formula_sum            'C13 H18 O'
_chemical_formula_weight         190.27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4432(2)
_cell_length_b                   10.9094(2)
_cell_length_c                   13.2137(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1072.96(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.178
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
O .01556(14) .82489(9) .81781(8) .0231(2) Uani d . 1 . . O
C1 -.12312(19) .86183(12) .74667(10) .0185(3) Uani d . 1 . . C
C2 -.2046(2) .74062(13) .71162(12) .0259(3) Uani d . 1 . . C
H2A -.2525 .6954 .7707 .034 Uiso calc R 1 . . H
H2B -.1104 .6896 .6797 .034 Uiso calc R 1 . . H
C3 -.3564(2) .76406(14) .63543(11) .0249(3) Uani d . 1 . . C
H3 -.4090 .6842 .6131 .032 Uiso calc R 1 . . H
C4 -.5015(2) .84188(16) .68574(13) .0325(4) Uani d . 1 . . C
H4A -.5527 .7972 .7443 .042 Uiso calc R 1 . . H
H4B -.5997 .8582 .6370 .042 Uiso calc R 1 . . H
C5 -.4197(2) .96290(16) .72125(15) .0377(4) Uani d . 1 . . C
H5 -.5152 1.0137 .7541 .049 Uiso calc R 1 . . H
C6 -.3435(3) 1.03252(16) .63068(17) .0453(5) Uani d . 1 . . C
H6A -.2909 1.1111 .6535 .059 Uiso calc R 1 . . H
H6B -.4408 1.0508 .5819 .059 Uiso calc R 1 . . H
C7 -.1986(3) .95438(18) .57933(13) .0380(4) Uani d . 1 . . C
H7 -.1493 .9996 .5197 .049 Uiso calc R 1 . . H
C8 -.0466(2) .92950(16) .65548(12) .0284(4) Uani d . 1 . . C
H8A .0482 .8793 .6232 .037 Uiso calc R 1 . . H
H8B .0077 1.0079 .6775 .037 Uiso calc R 1 . . H
C9 -.2794(2) .83222(17) .54396(12) .0325(4) Uani d . 1 . . C
H9A -.3757 .8477 .4939 .042 Uiso calc R 1 . . H
H9B -.1855 .7817 .5112 .042 Uiso calc R 1 . . H
C10 -.2688(2) .93883(16) .79773(13) .0297(4) Uani d . 1 . . C
H10A -.2173 1.0176 .8212 .039 Uiso calc R 1 . . H
H10B -.3171 .8946 .8572 .039 Uiso calc R 1 . . H
C11 .1189(2) .92254(14) .85968(12) .0249(3) Uani d . 1 . . C
H11A .0384 .9838 .8914 .032 Uiso calc R 1 . . H
H11B .1885 .9638 .8056 .032 Uiso calc R 1 . . H
C12 .2411(2) .87175(14) .93563(12) .0241(3) Uani d . 1 . . C
C13 .3398(2) .83105(15) .99742(12) .0291(3) Uani d . 1 . . C
H13 .4190 .7984 1.0470 .044 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
O .0262(5) .0195(5) .0237(5) -.0017(4) -.0068(4) .0026(4)
C1 .0197(6) .0188(6) .0171(6) .0007(5) -.0009(6) .0018(5)
C2 .0309(8) .0188(7) .0280(7) -.0013(6) -.0047(7) .0003(6)
C3 .0259(7) .0232(7) .0255(7) -.0027(6) -.0033(6) -.0025(6)
C4 .0209(7) .0436(9) .0329(9) -.0010(7) -.0007(7) -.0073(7)
C5 .0277(8) .0368(9) .0487(11) .0134(7) -.0100(8) -.0169(8)
C6 .0497(11) .0247(8) .0615(13) .0021(8) -.0315(11) .0055(8)
C7 .0419(10) .0456(10) .0266(8) -.0171(8) -.0119(8) .0162(8)
C8 .0262(8) .0378(8) .0211(7) -.0092(7) -.0018(6) .0069(6)
C9 .0309(8) .0466(10) .0201(7) -.0038(8) -.0038(7) -.0006(7)
C10 .0258(7) .0350(8) .0282(8) .0039(7) -.0023(7) -.0122(7)
C11 .0265(7) .0219(7) .0264(7) -.0009(6) -.0047(7) .0011(6)
C12 .0255(7) .0234(7) .0233(7) -.0015(6) .0000(6) -.0008(6)
C13 .0303(8) .0295(8) .0276(7) -.0007(7) -.0047(7) .0009(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
O C11 . 1.4258(18) ?
O C1 . 1.4531(16) ?
C1 C8 . 1.5235(19) ?
C1 C2 . 1.5268(19) ?
C1 C10 . 1.528(2) ?
C2 C3 . 1.535(2) ?
C3 C4 . 1.526(2) ?
C3 C9 . 1.530(2) ?
C4 C5 . 1.528(2) ?
C5 C6 . 1.527(3) ?
C5 C10 . 1.534(2) ?
C6 C7 . 1.533(3) ?
C7 C9 . 1.535(3) ?
C7 C8 . 1.538(2) ?
C11 C12 . 1.463(2) ?
C12 C13 . 1.185(2) ?