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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101470.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
loop_
_publ_author_name
'Podlaha, J.'
'Císařová, I.'
'Holý, P.'
'Závada, J.'
_publ_section_title
;
Crystal structure of 1,2,3,4,5,6-hexakis(2'-carboxyethyl)benzene dihydrate, 
C24H30O12 · 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              183
_journal_page_last               184
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C12 H17 O7'
_chemical_formula_weight         273.26
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.241(6)
_cell_angle_beta                 109.179(6)
_cell_angle_gamma                116.508(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2282(4)
_cell_length_b                   9.2902(6)
_cell_length_c                   9.5154(9)
_cell_measurement_temperature    293(2)
_cell_volume                     675.69(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.343
_refine_ls_R_factor_obs          0.0503
_refine_ls_wR_factor_obs         0.1346
_cod_database_code               8101470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_
_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) . ?
