#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004962.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_2004962
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1466
_journal_page_last     1470
_publ_section_title
;
1,3-Adamantanedicarboxylic Acid and 1,3-Adamantanediacetic Acid
;
_chemical_formula_moiety     'C12 H16 O4'
_chemical_formula_sum     'C12 H16 O4'
_chemical_formula_weight     224.25
_symmetry_cell_setting    'Monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
_cell_length_a     6.7341(6)
_cell_length_b     19.760(2)
_cell_length_c     8.1797(15)
_cell_angle_alpha     90.0
_cell_angle_beta     102.085(9)
_cell_angle_gamma     90.0
_cell_volume     1064.3(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.399
_cell_measurement_temperature     294.0(10)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1  .903(3)  .3175(3)  .25339(9)  .5842(2)  .0411(6)
O2  .903(3)  .4515(4)  .15943(10)  .7121(2)  .0472(6)
O3  .903(3)  .0752(3)  .25680(9)  -.0268(2)  .0411(6)
O4  .903(3)  -.0477(4)  .16291(9) -0.1620(2)  .0488(6)
C1  .903(3)  .2727(4)  .14872(12)  .4306(3)  .0254(6)
C2  .903(3)  .2032(4)  .19347(11)  .2758(3)  .0250(5)
C3  .903(3)  .1135(4)  .15048(12)  .1225(3)  .0246(6)
C4  .903(3)  .2786(5)  .10059(13)  .0902(3)  .0350(7)
C5  .903(3)  .3456(5)  .05535(13)  .2441(3)  .0367(7)
C6  .903(3)  .4352(5)  .09903(13)  .3967(3)  .0348(7)
C7  .903(3)  .0876(4)  .10831(12)  .4629(3)  .0305(7)
C8  .903(3)  -.0690(4)  .10994(12)  .1566(3)  .0316(7)
C9  .903(3)  .1641(5)  .01576(12)  .2776(3)  .0393(8)
C10  .903(3)  .0014(4)  .06476(13)  .3096(3)  .0327(7)
C11  .903(3)  .3499(4)  .19215(13)  .5828(3)  .0295(6)
C12  .903(3)  .0451(4)  .19563(13)  -.0281(3)  .0292(6)
O1A  .097(3)  .549(6)  .2554(9)  .473(3)  .160(8)
O2A  .097(3)  .666(6)  .1608(14)  .608(2)  .160(8)
O3A  .097(3)  .296(6)  .2545(9) -0.136(4)  .160(8)
O4A  .097(3)  .156(5)  .1599(14) -0.258(3)  .160(8)
C1A  .097(3)  .521(3)  .1503(9)  .319(2)  .160(8)
C2A  .097(3)  .435(3)  .1943(7)  .166(2)  .160(8)
C3A  .097(3)  .361(3)  .1488(9)  .0137(18)  .160(8)
C4A  .097(3)  .539(3)  .1067(12)  -.021(2)  .160(8)
C5A  .097(3)  .625(3)  .0626(9)  .132(3)  .160(8)
C6A  .097(3)  .699(2)  .1081(11)  .285(3)  .160(8)
C7A  .097(3)  .355(4)  .1027(12)  .354(2)  .160(8)
C8A  .097(3)  .194(2)  .1013(11)  .049(3)  .160(8)
C9A  .097(3)  .459(4)  .0151(7)  .167(3)  .160(8)
C10A  .097(3)  .280(3)  .0572(10)  .201(3)  .160(8)
C11A  .097(3)  .580(4)  .1942(9)  .473(2)  .160(8)
C12A  .097(3)  .270(4)  .1930(9) -0.134(2)  .160(8)
H2  .903(3)  .4770  .1850  .7928  .092(10)
H4  .903(3) -0.0915  .19007 -0.2367  .092(10)
H2A  .903(3)  .1019  .22537  .2967  .030
H2B  .903(3)  .3179  .21906  .2543  .030
H4A  .903(3)  .2247  .07293 -0.0069  .042
H4B  .903(3)  .3942  .12562  .0683  .042
H5  .903(3)  .4492  .02356  .2232  .044
H6A  .903(3)  .5516  .12395  .3761  .042
H6B  .903(3)  .4802  .07033  .4936  .042
H7A  .903(3)  .1289  .07964  .5604  .037
H7B  .903(3) -0.0157  .13929  .4843  .037
H8A  .903(3) -0.1735  .14071  .1766  .038
H8B  .903(3) -0.1258  .08231  .0601  .038
H9A  .903(3)  .2069 -0.01330  .3741  .047
H9B  .903(3)  .1090 -0.01258  .1820  .047
H10  .903(3) -0.1147  .03888  .3309  .039
H2A1  .097(3)  .3231  .2213  .1880  .192
H2A2  .097(3)  .5394  .2248  .1444  .192
H4A1  .097(3)  .6444  .1365 -0.0441  .192
H4A2  .097(3)  .4934  .0782 -0.1180  .192
H5A  .097(3)  .7391  .0358  .1099  .192
H6A1  .097(3)  .7550  .0805  .3814  .192
H6A2  .097(3)  .8057  .1379  .2637  .192
H7A1  .097(3)  .4078  .0750  .4513  .192
H7A2  .097(3)  .2420  .1290  .3772  .192
H8A1  .097(3)  .1459  .0727 -0.0480  .192
H8A2  .097(3)  .0807  .1277  .0695  .192
H9A1  .097(3)  .5124 -0.0133  .2625  .192
H9A2  .097(3)  .4120 -0.0141  .0708  .192
H10A  .097(3)  .1740  .0268  .2237  .192
_cod_database_code 2004962