#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004963.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_2004963
_publ_section_title
;
1,3-Adamantanedicarboxylic Acid and 1,3-Adamantanediacetic Acid
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1466
_journal_page_last               1470
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H20 O4 '
_chemical_formula_sum            'C14 H20 O4'
_chemical_formula_weight         252.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.23(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   23.677(14)
_cell_length_b                   7.739(5)
_cell_length_c                   14.730(14)
_cell_measurement_temperature    294.0(10)
_cell_volume                     2533(3)
_exptl_crystal_density_diffrn    1.323
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_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               2004963
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'
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
O11 1 .4227(2) .1970(4) -0.1489(2) .0761(11)
O12 1 .4190(2) .0259(4) -.0317(2) .0678(10)
O13 1 .42339(13) -0.5512(4) -0.5339(2) .0593(9)
O14 1 .49458(14) -0.5368(5) -0.3901(2) .0623(9)
C11 1 .3918(2) -0.1761(5) -0.2469(3) .0347(9)
C12 1 .4170(2) -0.3380(5) -0.2797(3) .0345(9)
C13 1 .3700(2) -0.4268(5) -0.3655(3) .0332(9)
C14 1 .3485(2) -0.2968(5) -0.4488(3) .0433(11)
C15 1 .3225(2) -0.1368(6) -0.4178(3) .0475(12)
C16 1 .3700(2) -.0518(5) -0.3319(3) .0439(10)
C17 1 .3380(2) -0.2290(6) -0.2185(3) .0430(11)
C18 1 .3167(2) -0.4769(6) -0.3343(3) .0448(11)
C19 1 .2692(2) -0.1884(6) -0.3888(3) .0576(13)
C110 1 .2904(2) -0.3142(6) -0.3044(3) .0474(11)
C111 1 .4432(2) -0.1009(6) -0.1597(3) .0460(11)
C112 1 .4270(2) .0490(6) -0.1110(3) .0451(11)
C113 1 .3950(2) -0.5928(5) -0.3959(3) .0415(10)
C114 1 .4408(2) -0.5597(5) -0.4411(3) .0416(10)
O21 1 .4101(2) .2992(4) .0724(3) .0802(11)
O22 1 .4192(2) .4659(4) -.0404(3) .1011(15)
O23 1 .48627(13) 1.0586(5) .3812(2) .0626(9)
O24 1 .42233(13) 1.0174(4) .4585(2) .0598(9)
C21 1 .3802(2) .6702(5) .1372(3) .0316(9)
C22 1 .4048(2) .8294(5) .1994(3) .0337(9)
C23 1 .3567(2) .9179(5) .2310(3) .0331(9)
C24 1 .3049(2) .9694(5) .1394(3) .0422(10)
C25 1 .2789(2) .8111(5) .0773(3) .0432(11)
C26 1 .3277(2) .7257(5) .0475(3) .0366(10)
C27 1 .3561(2) .5435(5) .1947(3) .0421(10)
C28 1 .3335(2) .7867(5) .2877(3) .0445(11)
C29 1 .2555(2) .6839(6) .1356(3) .0507(12)
C210 1 .3079(2) .6282(6) .2258(3) .0475(11)
C211 1 .4331(2) .5944(6) .1103(3) .0483(11)
C212 1 .4192(2) .4456(6) .0434(3) .0465(11)
C213 1 .3824(2) 1.0828(5) .2905(3) .0389(10)
C214 1 .4335(2) 1.0497(5) .3832(3) .0389(10)
H12A 1 .4513 -0.3057 -0.2976 .041
H12B 1 .4309 -0.4186 -0.2261 .041
H14A 1 .3821 -0.2637 -0.4686 .052
H14B 1 .3181 -0.3500 -0.5038 .052
H15 1 .3091 -0.0549 -0.4718 .057
H16A 1 .4038 -0.0162 -0.3505 .053
H16B 1 .3533 .0505 -0.3128 .053
H17A 1 .3509 -0.3090 -0.1645 .052
H17B 1 .3211 -0.1279 -0.1985 .052
H18A 1 .3300 -0.5569 -0.2803 .054
H18B 1 .2860 -0.5337 -0.3874 .054
H19A 1 .2384 -0.2423 -0.4430 .069
H19B 1 .2519 -0.0867 -0.3700 .069
H110 1 .2561 -0.3472 -0.2855 .057
H11A 1 .4584 -0.1920 -0.1123 .055
H11B 1 .4757 -0.0664 -0.1817 .055
H11C 1 .4127 -0.6649 -0.3393 .050
H11D 1 .3620 -0.6565 -0.4412 .050
H22A 1 .4198 .9108 .1630 .040
H22B 1 .4383 .7955 .2563 .040
H24A 1 .2735 1.0255 .1572 .051
H24B 1 .3193 1.0511 .1024 .051
H25 1 .2456 .8467 .0193 .052
H26A 1 .3419 .8062 .0097 .044
H26B 1 .3112 .6255 .0075 .044
H27A 1 .3394 .4430 .1551 .051
H27B 1 .3889 .5050 .2514 .051
H28A 1 .3661 .7521 .3456 .053
H28B 1 .3024 .8398 .3074 .053
H29A 1 .2382 .5836 .0963 .061
H29B 1 .2244 .7383 .1545 .061
H210 1 .2933 .5455 .2631 .057
H21A 1 .4494 .6861 .0816 .058
H21B 1 .4646 .5598 .1696 .058
H21C 1 .3961 1.1608 .2509 .047
H21D 1 .3502 1.1402 .3054 .047
H1 .50 .4215 .2816 -0.1147 .050
H2 .50 .4201 .3810 -0.0745 .050
H3 .50 .4161 .1112 .0008 .050
H4 .50 .4128 .2138 .0398 .050
H5 .50 .4493 -0.5235 -0.5579 .050
H6 .50 .5204 -0.5089 -0.4140 .050
H7 .50 .5149 1.0348 .4313 .050
H8 .50 .4510 .9936 .5087 .050