#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:19 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100250.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_7100250
loop_
_publ_author_name
'J. Veciana'
'Neus Domingo'
'Daniel Maspoch'
'Nans Roques'
'Concepcio Rovira'
'Daniel Ruiz-Molina'
'Javier Tejada'
'Klaus Wurst'
_publ_section_title
;
Hydrogen-bonded self-assemblies in a
polychlorotriphenylmethyl radical derivative substituted with six
meta-carboxylic acid groups
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508952b
_journal_year                    2005
_chemical_formula_sum            'C49 H54 Cl9 O18'
_chemical_formula_weight         1249.97
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.9133(6)
_cell_length_b                   24.9133(8)
_cell_length_c                   15.0874(8)
_cell_measurement_temperature    233(2)
_cell_volume                     8109.7(5)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.536
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7100250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2320(3) 1.0375(4) 0.1167(4) 0.155(2) Uani 1 1 d . . .
O2 O 0.1596(3) 0.9604(4) 0.0426(4) 0.140(2) Uani 1 1 d D . .
H2O H 0.183(5) 0.980(5) -0.003(5) 0.21(5) Uiso 1 1 d D . .
O3 O 0.0618(3) 0.8230(2) 0.3897(3) 0.1138(16) Uani 1 1 d . . .
O4 O 0.1180(3) 0.9106(3) 0.4614(4) 0.138(2) Uani 1 1 d D . .
H4O H 0.111(5) 0.886(2) 0.507(3) 0.23(6) Uiso 1 1 d D . .
Cl1 Cl 0.09807(7) 1.04705(7) 0.10290(9) 0.0797(5) Uani 1 1 d . . .
Cl2 Cl -0.00928(6) 0.91248(6) 0.40013(8) 0.0720(5) Uani 1 1 d . . .
Cl3 Cl 0.18668(9) 0.91356(10) 0.25670(13) 0.1112(7) Uani 1 1 d . . .
C1 C 0.1816(4) 0.9951(4) 0.1101(5) 0.099(2) Uani 1 1 d . . .
C2 C 0.0871(3) 0.8777(4) 0.3939(4) 0.0868(18) Uani 1 1 d D . .
C3 C 0.0000 1.0000 0.2490(6) 0.066(2) Uani 1 3 d S . .
C4 C 0.1349(2) 0.9774(3) 0.1867(4) 0.0727(15) Uani 1 1 d . . .
C5 C 0.0929(2) 0.9978(2) 0.1876(3) 0.0605(12) Uani 1 1 d . . .
C6 C 0.0457(2) 0.9787(2) 0.2509(3) 0.0521(11) Uani 1 1 d . . .
C7 C 0.0447(2) 0.9376(2) 0.3159(3) 0.0572(12) Uani 1 1 d . . .
C8 C 0.0878(2) 0.9182(2) 0.3195(3) 0.0653(13) Uani 1 1 d . . .
C9 C 0.1329(3) 0.9383(3) 0.2538(4) 0.0725(15) Uani 1 1 d . . .
O5 O 0.2402(7) 0.9947(8) -0.0844(7) 0.312(8) Uani 1 1 d . . .
C13 C 0.2416(9) 1.0319(10) -0.1444(12) 0.285(11) Uani 1 1 d . . .
C12 C 0.2997(9) 1.0479(14) -0.1981(12) 0.313(14) Uani 1 1 d . . .
C11 C 0.3336(9) 1.0289(12) -0.1600(13) 0.264(9) Uani 1 1 d . . .
C10 C 0.3019(13) 0.9980(16) -0.0789(13) 0.41(2) Uani 1 1 d . . .
O6 O 0.1490(11) 0.8574(12) 0.5831(12) 0.242(9) Uiso 0.50 1 d PD A 1
C14 C 0.1769(17) 0.9024(14) 0.655(2) 0.34(2) Uiso 0.50 1 d PD A 1
C15 C 0.1593(13) 0.8639(14) 0.7345(14) 0.391(16) Uiso 0.50 1 d PD A 1
C16 C 0.0678(15) 0.8337(19) 0.675(3) 0.297(19) Uiso 0.50 1 d PD A 1
C17 C 0.0918(10) 0.8032(9) 0.6189(15) 0.304(10) Uiso 0.50 1 d PD A 1
O6A O 0.1058(11) 0.8648(10) 0.6075(13) 0.228(8) Uiso 0.50 1 d PD B 2
C14A C 0.1330(10) 0.8989(8) 0.6946(13) 0.149(7) Uiso 0.50 1 d PD B 2
C15A C 0.1593(13) 0.8639(14) 0.7345(14) 0.391(16) Uiso 0.50 1 d PD B 2
C16A C 0.1257(16) 0.8015(13) 0.703(2) 0.231(12) Uiso 0.50 1 d PD B 2
C17A C 0.0918(10) 0.8032(9) 0.6189(15) 0.304(10) Uiso 0.50 1 d PD B 2
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 C1 1.173(9) . ?
O2 H2O 0.87(2) . ?
O2 C1 1.270(10) . ?
O3 C2 1.185(8) . ?
O4 H4O 0.88(2) . ?
O4 C2 1.293(8) . ?
Cl1 C5 1.732(5) . ?
Cl2 C7 1.725(5) . ?
Cl3 C9 1.732(5) . ?
C1 C4 1.538(9) . ?
C2 C8 1.501(8) . ?
C3 C6 1.478(4) 2_675 ?
C3 C6 1.478(5) 3_465 ?
C3 C6 1.477(4) . ?
C4 C5 1.374(7) . ?
C4 C9 1.389(8) . ?
C5 C6 1.400(6) . ?
C6 C7 1.410(6) . ?
C7 C8 1.381(7) . ?
C8 C9 1.391(7) . ?
O5 C13 1.284(14) . ?
O5 C10 1.50(2) . ?
C13 C12 1.53(2) . ?
C12 C11 1.29(2) . ?
C11 C10 1.45(2) . ?
O6 C14 1.46(2) . ?
O6 C17 1.49(2) . ?
C14 C15 1.46(3) . ?
C16 C17 1.45(2) . ?
O6A C14A 1.527(19) . ?
