#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000518.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_2000518
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1782
_journal_page_last  1785
loop_
_publ_author_name
 'Rogers, R.D.'
 'Bond, A.H.'
_chemical_formula_moiety  'C12 H28 Ca1 O8,2Cl,4(H2 O1)'
_chemical_formula_sum  'C12 H36 Ca Cl2 O12'
_chemical_formula_weight  483.4
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  8.4710(10)
_cell_length_b  10.1570(10)
_cell_length_c  14.821(3)
_cell_angle_alpha  102.810(10)
_cell_angle_beta  97.740(10)
_cell_angle_gamma  103.520(10)
_cell_volume  1185
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.35
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  516
_exptl_absorpt_coefficient_mu  0.530
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Ca .52580(10)
    .74180(10)
       .25412(8)
 Cl(1) .1155(2) .7953(2) -.00480(10)
 Cl(2) .9331(2) 1.3668(2) .35540(10)
 O(1) .2681(5) .6684(4) .1416(3)
 O(2) .3353(5) .5208(4) .2612(3)
 O(3) .6459(5) .6155(4) .3566(3)
 O(4) .7943(5) .8753(5) .3485(3)
 O(5) .6340(6) .5952(5) .1439(3)
 O(6) .6350(5) .8548(4) .1371(3)
 O(7) .4723(5) .9698(4) .2585(3)
 O(8) .4051(5) .8255(4) .3869(3)
 O(9) .2095(6) .6487(5) .4605(3)
 O(10) .7279(6) .3694(5) .1614(3)
 O(11) 1.0246(6) 1.0799(5) .3167(4)
 O(12) 1.1145(7) 1.0799(6) .1408(4)
 C(1) .1353(7) .5637(6) .1540(4)
 C(2) .2030(8) .4536(6) .1819(4)
 C(3) .4072(8) .4238(7) .2959(5)
 C(4) .5336(8) .5065(7) .3817(5)
 C(5) .7744(8) .7023(7) .4336(5)
 C(6) .8883(8) .8015(8) .3954(5)
 C(7) .7280(10)
     .6562(9) .0852(6)
 C(8) .6550(10)
     .7612(9) .0537(5)
 C(9) .5748(8) .9695(7) .1200(5)
 C(10) .5638(9) 1.0574(7) .2094(5)
 C(11) .4470(10)
      1.0420(7) .3469(5)
 C(12) .3371(9) .9417(7) .3842(6)
 H1O1 .255 .732 .100
 H1O4 .871 .948 .334
 H1O5 .666 .492 .140
 H1O8 .343 .770 .417
 H1O9 .107 .583 .424
 H2O9 .175 .646 .506
 H1O10 .782 .380 .219
 H2O10 .729 .298 .104
 H1O11 1.032 1.099 .259
 H2O11 1.007 1.169 .326
 H1O12 .985 1.028 .110
 H2O12 1.141 .982 .076
 H1C1 .087 .604 .204
 H2C1 .054 .525 .098
 H1C2 .244 .408 .131
 H2C2 .120 .386 .197
 H1C3 .325 .355 .311
 H2C3 .460 .379 .250
 H1C4 .592 .449 .406
 H2C4 .480 .547 .428
 H1C5 .729 .755 .480
 H2C5 .831 .646 .461
 H1C6 .937 .749 .351
 H2C6 .972 .866 .445
 H1C7 .836 .703 .120
 H2C7 .733 .586 .032
 H1C8 .551 .714 .014
 H2C8 .724 .812 .020
 H1C9 .649 1.023 .090
 H2C9 .468 .935 .080
 H1C10 .510 1.127 .199
 H2C10 .672 1.101 .246
 H1C11 .550 1.077 .390
 H2C11 .401 1.117 .340
 H1C12 .233 .909 .342
 H2C12 .323 .984 .445