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#$Date: 2012-01-03 20:55:15 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/8101470.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_8101470
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Structure of 1,2,3,4,5,6-Hexakis(2'-carboxyethyl)benzene Dihydrate
;
loop_
_publ_author_name
'Podlaha, J.'
'C\'isa\^rov\'a, I.'
' Hol\'y, P.'
'Z\'avada, J.'
_chemical_formula_sum  'C12 H17 O7'
_chemical_formula_weight  273.26
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.2282(4)
_cell_length_b  9.2902(6)
_cell_length_c  9.5154(9)
_cell_angle_alpha  91.241(6)
_cell_angle_beta  109.179(6)
_cell_angle_gamma  116.508(4)
_cell_volume  675.69(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.343
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0503
_refine_ls_wR_factor_obs  0.1346
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.3306(3) 0.9145(2) -0.1696(2) 0.0811(7) Uani 1 d . .
H1A H 0.3759(55) 1.0185(57) -0.1202(47) 0.130(14) Uiso 1 d . .
H1B H 0.3342(69) 0.8939(67) -0.2623(60) 0.176(21) Uiso 1 d . .
O11 O 0.4937(2) 0.73688(14) 0.09110(15) 0.0447(3) Uani 1 d . .
O12 O 0.2344(2) 0.6364(2) -0.0942(2) 0.0564(4) Uani 1 d . .
H12 H 0.2736(38) 0.7394(38) -0.1104(33) 0.079(8) Uiso 1 d . .
O21 O 0.3321(2) 0.4456(2) 0.6092(2) 0.0618(5) Uani 1 d . .
O22 O 0.2596(2) 0.1902(2) 0.6368(2) 0.0496(4) Uani 1 d . .
H22 H 0.3507(40) 0.2436(38) 0.7328(36) 0.088(9) Uiso 1 d . .
O31 O 0.3148(4) -0.1837(3) 0.5460(2) 0.1159(10) Uani 1 d . .
O32 O 0.3117(3) -0.3659(2) 0.3971(2) 0.0730(6) Uani 1 d . .
H32 H 0.3194(48) -0.4204(48) 0.4849(42) 0.117(12) Uiso 1 d . .
C1 C 0.0608(2) 0.1698(2) 0.0215(2) 0.0278(3) Uani 1 d . .
C2 C 0.1050(2) 0.0985(2) 0.1454(2) 0.0282(3) Uani 1 d . .
C3 C 0.0429(2) -0.0716(2) 0.1247(2) 0.0280(3) Uani 1 d . .
C11 C 0.1262(2) 0.3537(2) 0.0435(2) 0.0310(3) Uani 1 d . .
H11A H 0.1369(2) 0.3938(2) 0.1433(2) 0.037 Uiso 1 calc R .
H11B H 0.0416(2) 0.3755(2) -0.0314(2) 0.037 Uiso 1 calc R .
C12 C 0.3042(2) 0.4460(2) 0.0282(2) 0.0367(4) Uani 1 d . .
H12A H 0.3935(2) 0.4450(2) 0.1167(2) 0.044 Uiso 1 calc R .
H12B H 0.3008(2) 0.3885(2) -0.0601(2) 0.044 Uiso 1 calc R .
C13 C 0.3541(2) 0.6204(2) 0.0127(2) 0.0332(3) Uani 1 d . .
C21 C 0.2225(2) 0.2046(2) 0.3031(2) 0.0326(3) Uani 1 d . .
H21A H 0.3018(2) 0.3124(2) 0.2935(2) 0.039 Uiso 1 calc R .
H21B H 0.2924(2) 0.1563(2) 0.3585(2) 0.039 Uiso 1 calc R .
C22 C 0.1205(2) 0.2242(2) 0.3954(2) 0.0364(4) Uani 1 d . .
H22A H 0.0708(2) 0.2939(2) 0.3542(2) 0.044 Uiso 1 calc R .
H22B H 0.0259(2) 0.1180(2) 0.3906(2) 0.044 Uiso 1 calc R .
C23 C 0.2456(2) 0.3000(2) 0.5566(2) 0.0365(4) Uani 1 d . .
C31 C 0.0876(2) -0.1498(2) 0.2598(2) 0.0334(3) Uani 1 d . .
H31A H -0.0096(2) -0.2586(2) 0.2430(2) 0.040 Uiso 1 calc R .
H31B H 0.1032(2) -0.0849(2) 0.3500(2) 0.040 Uiso 1 calc R .
C32 C 0.2537(3) -0.1637(2) 0.2872(2) 0.0431(4) Uani 1 d . .
H32A H 0.2380(3) -0.2309(2) 0.1984(2) 0.052 Uiso 1 calc R .
H32B H 0.3514(3) -0.0555(2) 0.3030(2) 0.052 Uiso 1 calc R .
C33 C 0.2937(3) -0.2385(2) 0.4228(2) 0.0497(5) Uani 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.127(2) 0.0345(8) 0.0536(10) 0.0166(7) 0.0220(10) 0.0236(9)
O11 0.0467(7) 0.0253(6) 0.0414(7) 0.0063(5) 0.0031(5) 0.0099(5)
O12 0.0463(8) 0.0334(7) 0.0623(9) 0.0216(6) 0.0006(7) 0.0105(6)
O21 0.0855(11) 0.0332(7) 0.0401(7) -0.0003(6) -0.0049(7) 0.0271(7)
O22 0.0599(8) 0.0355(7) 0.0342(7) 0.0098(5) 0.0027(6) 0.0177(6)
O31 0.234(3) 0.120(2) 0.0400(10) 0.0245(10) 0.0348(14) 0.135(2)
O32 0.117(2) 0.0515(9) 0.0544(10) 0.0147(7) 0.0151(10) 0.0556(10)
C1 0.0294(7) 0.0197(6) 0.0301(7) 0.0062(5) 0.0083(6) 0.0105(6)
C2 0.0290(7) 0.0235(7) 0.0258(7) 0.0042(5) 0.0056(6) 0.0109(6)
C3 0.0320(7) 0.0235(7) 0.0266(7) 0.0080(5) 0.0080(6) 0.0138(6)
C11 0.0364(8) 0.0200(7) 0.0331(8) 0.0058(6) 0.0103(6) 0.0126(6)
C12 0.0379(8) 0.0236(7) 0.0451(9) 0.0096(6) 0.0136(7) 0.0132(6)
C13 0.0368(8) 0.0261(7) 0.0338(8) 0.0089(6) 0.0130(6) 0.0129(6)
C21 0.0341(8) 0.0268(7) 0.0262(7) 0.0031(6) 0.0034(6) 0.0115(6)
C22 0.0389(8) 0.0344(8) 0.0290(8) 0.0042(6) 0.0056(7) 0.0173(7)
C23 0.0450(9) 0.0333(8) 0.0289(8) 0.0060(6) 0.0092(7) 0.0202(7)
C31 0.0422(9) 0.0295(8) 0.0283(7) 0.0109(6) 0.0102(6) 0.0191(7)
C32 0.0517(10) 0.0463(10) 0.0360(9) 0.0124(7) 0.0098(8) 0.0319(9)
C33 0.0632(12) 0.0464(10) 0.0351(9) 0.0058(8) 0.0003(8) 0.0354(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1B 0.91(5) . ?
O1 H1A 0.91(5) . ?
O1 H12 1.65(3) . ?
O1 O12 2.536(2) . ?
O1 O31 2.774(3) 1_564 ?
O11 C13 1.215(2) . ?
O12 H12 0.90(3) . ?
O12 C13 1.301(2) . ?
O21 C23 1.209(2) . ?
O22 H22 0.94(3) . ?
O22 C23 1.314(2) . ?
O22 O11 2.650(2) 2_666 ?
O31 C33 1.186(3) . ?
O32 H32 0.99(4) . ?
O32 C33 1.295(2) . ?
O32 O21 2.716(2) 1_545 ?
C1 C2 1.398(2) . ?
C1 C3 1.406(2) 2 ?
C1 C11 1.519(2) . ?
C2 C3 1.403(2) . ?
C2 C21 1.521(2) . ?
C3 C1 1.406(2) 2 ?
C3 C31 1.520(2) . ?
C11 C12 1.537(2) . ?
C12 C13 1.499(2) . ?
C21 C22 1.542(2) . ?
C22 C23 1.498(2) . ?
C31 C32 1.533(2) . ?
C32 C33 1.496(2) . ?
_cod_database_code 8101470