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#$Date: 2017-02-15 12:40:52 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300942.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_4300942
loop_
_publ_author_name
'de Lill, Daniel T.'
'Gunning, Noel S.'
'Cahill, Christopher L.'
_publ_section_title
;
Toward Templated Metal-Organic Frameworks: Synthesis, Structures,
Thermal Properties, and Luminescence of Three Novel
Lanthanide-Adipate Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic048755k
_journal_year                    2005
_chemical_formula_sum            'C12 H21 O12 Pr'
_chemical_formula_weight         498.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.7100(10)
_cell_angle_beta                 69.7950(10)
_cell_angle_gamma                85.9590(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6550(5)
_cell_length_b                   9.9366(6)
_cell_length_c                   11.7170(6)
_cell_measurement_temperature    293(2)
_cell_volume                     911.96(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.814
_cod_database_code               4300942
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_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
Pr1 Pr 0.25445(2) 0.022391(19) 0.988078(15) 0.01631(6) Uani 1 1 d . . .
O1 O 0.4223(3) -0.0448(2) 1.12788(18) 0.0220(5) Uani 1 1 d . . .
O2 O 0.4249(3) 0.1073(3) 0.75320(19) 0.0245(5) Uani 1 1 d . . .
O3 O 0.1375(3) 0.2470(2) 0.9017(2) 0.0268(5) Uani 1 1 d . . .
O4 O 0.3584(3) 0.2814(3) 0.9409(2) 0.0321(6) Uani 1 1 d . . .
O5 O 0.0994(3) 0.1164(3) 1.1812(2) 0.0230(5) Uani 1 1 d . . .
O6 O 0.0681(3) -0.0353(2) 0.88908(19) 0.0216(5) Uani 1 1 d . . .
O7 O 0.3757(4) -0.1973(3) 0.9121(3) 0.0341(7) Uani 1 1 d . . .
O8 O 0.1284(3) -0.2019(3) 1.1526(3) 0.0303(6) Uani 1 1 d . . .
O9 O 0.3399(5) 0.3445(3) 0.6131(3) 0.0502(8) Uani 1 1 d . . .
O10 O 0.2615(6) 0.2497(4) 0.4917(3) 0.0805(13) Uani 1 1 d . . .
OW1 O 0.6865(4) 0.7227(4) 0.7686(3) 0.0459(8) Uani 1 1 d . . .
OW2 O 0.3509(4) 0.5790(3) 0.1278(4) 0.0483(8) Uani 1 1 d . . .
C1 C -0.0446(4) 0.0844(3) 1.1932(3) 0.0179(6) Uani 1 1 d . . .
C2 C -0.1899(4) 0.1030(4) 1.3028(3) 0.0302(8) Uani 1 1 d . . .
H2A H -0.2656 0.0246 1.3279 0.036 Uiso 1 1 calc R . .
H2B H -0.2458 0.1865 1.2746 0.036 Uiso 1 1 calc R . .
C3 C -0.1550(4) 0.1147(4) 1.4171(3) 0.0290(8) Uani 1 1 d . . .
H3A H -0.0951 0.2016 1.3972 0.035 Uiso 1 1 calc R . .
H3B H -0.0857 0.0386 1.4396 0.035 Uiso 1 1 calc R . .
C4 C -0.3109(4) 0.1106(4) 1.5280(3) 0.0313(9) Uani 1 1 d . . .
H4A H -0.3742 0.0271 1.5429 0.038 Uiso 1 1 calc R . .
H4B H -0.3762 0.1904 1.5066 0.038 Uiso 1 1 calc R . .
C5 C -0.2829(4) 0.1118(4) 1.6488(3) 0.0278(8) Uani 1 1 d . . .
H5A H -0.2045 0.0405 1.6635 0.033 Uiso 1 1 calc R . .
H5B H -0.2338 0.2013 1.6376 0.033 Uiso 1 1 calc R . .
C6 C 0.5644(4) 0.0873(3) 0.7633(3) 0.0196(6) Uani 1 1 d . . .
C7 C 0.2378(4) 0.3285(4) 0.9072(3) 0.0257(7) Uani 1 1 d . . .
C8 C 0.2106(5) 0.4834(4) 0.8726(4) 0.0388(10) Uani 1 1 d . . .
H8A H 0.2451 0.5167 0.7817 0.047 Uiso 1 1 calc R . .
H8B H 0.2791 0.5304 0.9012 0.047 Uiso 1 1 calc R . .
C9 C 0.0328(5) 0.5216(4) 0.9287(4) 0.0436(10) Uani 1 1 d . . .
H9A H -0.0349 0.4775 0.8973 0.052 Uiso 1 1 calc R . .
H9B H 0.0233 0.6218 0.9006 0.052 Uiso 1 1 calc R . .
C21 C 0.2784(6) 0.3500(5) 0.5235(4) 0.0456(11) Uani 1 1 d . . .
C22 C 0.2367(6) 0.4956(5) 0.4670(4) 0.0512(12) Uani 1 1 d . . .
H22A H 0.3238 0.5319 0.3876 0.061 Uiso 1 1 calc R . .
H22B H 0.2352 0.5534 0.5224 0.061 Uiso 1 1 calc R . .
C23 C 0.0725(6) 0.5100(6) 0.4436(4) 0.0566(13) Uani 1 1 d . . .
H23A H 0.0693 0.6023 0.3899 0.068 Uiso 1 1 calc R . .
H23B H 0.0674 0.4426 0.3983 0.068 Uiso 1 1 calc R . .
H9W H 0.353(7) 0.271(5) 0.648(5) 0.068 Uiso 1 1 d . . .
H91 H 0.764(6) 0.751(6) 0.776(5) 0.068 Uiso 1 1 d . . .
H92 H 0.716(7) 0.732(6) 0.700(5) 0.068 Uiso 1 1 d . . .
H93 H 0.447(6) 0.611(6) 0.117(5) 0.068 Uiso 1 1 d . . .
H94 H 0.342(7) 0.502(6) 0.151(5) 0.068 Uiso 1 1 d . . .
H8B H 0.033(6) -0.226(5) 1.150(4) 0.068 Uiso 1 1 d . . .
H8A H 0.168(7) -0.264(6) 1.168(5) 0.068 Uiso 1 1 d . . .
H7B H 0.356(7) -0.263(6) 0.956(5) 0.068 Uiso 1 1 d . . .
H7A H 0.462(6) -0.208(6) 0.868(5) 0.068 Uiso 1 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
Pr1 O6 2.460(2) . ?
Pr1 O1 2.484(2) . ?
Pr1 O3 2.496(2) . ?
Pr1 O8 2.549(3) . ?
Pr1 O2 2.571(2) . ?
Pr1 O5 2.576(2) . ?
Pr1 O7 2.591(3) . ?
Pr1 O4 2.640(3) . ?
Pr1 O1 2.651(2) 2_657 ?
Pr1 O6 2.674(2) 2_557 ?
Pr1 C7 2.946(4) . ?
Pr1 C6 3.003(3) . ?
O1 C6 1.276(4) 2_657 ?
O1 Pr1 2.651(2) 2_657 ?
O2 C6 1.251(4) . ?
O3 C7 1.256(4) . ?
O4 C7 1.258(4) . ?
O5 C1 1.259(4) . ?
O6 C1 1.267(3) 2_557 ?
O6 Pr1 2.674(2) 2_557 ?
O7 H7B 0.71(5) . ?
O7 H7A 0.77(5) . ?
O8 H8B 0.89(5) . ?
O8 H8A 0.70(5) . ?
O9 C21 1.319(5) . ?
O9 H9W 0.76(5) . ?
O10 C21 1.188(5) . ?
OW1 H91 0.78(5) . ?
OW1 H92 0.74(5) . ?
OW2 H93 0.87(5) . ?
OW2 H94 0.74(5) . ?
C1 O6 1.267(3) 2_557 ?
C1 C2 1.497(4) . ?
C2 C3 1.505(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.520(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.501(4) 1_456 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.276(4) 2_657 ?
C6 C5 1.501(4) 1_654 ?
C7 C8 1.508(5) . ?
C8 C9 1.514(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.516(8) 2_567 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 C22 1.499(6) . ?
C22 C23 1.528(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C23 1.452(9) 2_566 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
