#------------------------------------------------------------------------------
#$Date: 2017-02-15 11:40:52 +0100 (Wed 15 de Feb de 2017) $
#$Revision: 192138 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300943.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_4300943
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            'C18 H29.12 O14.6 Pr2'
_chemical_formula_weight         760.98
_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                101.3547(7)
_cell_angle_beta                 106.1204(7)
_cell_angle_gamma                93.9593(5)
_cell_formula_units_Z            2
_cell_length_a                   8.67860(10)
_cell_length_b                   10.38310(10)
_cell_length_c                   13.6693(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1150.11(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.1821
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300943
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 0.41800(2) 1.10693(2) 0.372514(16) 0.01642(6) Uani 1 1 d . . .
Pr2 Pr 0.26044(2) 0.006353(19) 0.021764(15) 0.01259(6) Uani 1 1 d . . .
O1 O 0.2997(4) 1.2968(3) 0.4558(2) 0.0310(7) Uani 1 1 d . . .
O2 O 0.1386(3) 1.1793(3) 0.3070(2) 0.0269(7) Uani 1 1 d . . .
O3 O 0.3879(3) 1.0527(3) 0.5442(2) 0.0233(6) Uani 1 1 d . . .
O4 O 0.3592(4) 0.9970(3) 0.6854(2) 0.0284(7) Uani 1 1 d . . .
O5 O 0.5271(6) 1.3054(4) 0.3284(3) 0.0534(11) Uani 1 1 d . . .
O6 O 0.2464(4) 0.8911(3) 0.3321(2) 0.0380(8) Uani 1 1 d . . .
O7 O 0.4284(4) 1.1668(3) 0.1800(2) 0.0284(7) Uani 1 1 d . . .
O8 O 0.2356(4) 0.9320(3) 0.1806(2) 0.0250(6) Uani 1 1 d . . .
O9 O 0.7116(3) 1.7844(3) 0.0439(2) 0.0256(6) Uani 1 1 d . . .
O10 O 0.5138(3) 1.9021(3) 0.0525(2) 0.0190(6) Uani 1 1 d . . .
O11 O 0.0340(3) 0.1280(2) 0.0507(2) 0.0177(6) Uani 1 1 d . . .
O12 O -0.1716(3) 0.2406(3) 0.0425(2) 0.0234(6) Uani 1 1 d . . .
O1W O 0.6590(4) 1.2375(3) 0.5149(3) 0.0422(9) Uani 1 1 d . . .
O2W O 0.1702(5) -0.0521(4) -0.1772(3) 0.0374(9) Uani 1 1 d . . .
HW2A H 0.230(6) -0.037(5) -0.209(4) 0.033(15) Uiso 1 1 d . . .
HW2B H 0.084(7) -0.088(6) -0.218(4) 0.041(16) Uiso 1 1 d . . .
C1 C 0.1670(5) 1.2767(4) 0.3850(3) 0.0218(8) Uani 1 1 d . . .
C2 C 0.0405(6) 1.3674(5) 0.3926(4) 0.0408(13) Uani 1 1 d . . .
H2A H -0.0646 1.3139 0.3690 0.049 Uiso 1 1 calc R . .
H2B H 0.0401 1.4256 0.3450 0.049 Uiso 1 1 calc R . .
C3 C 0.0620(6) 1.4517(5) 0.5002(4) 0.0339(11) Uani 1 1 d . . .
H3A H 0.1698 1.5010 0.5267 0.041 Uiso 1 1 calc R . .
H3B H 0.0524 1.3945 0.5469 0.041 Uiso 1 1 calc R . .
C4 C 0.3125(5) 1.0561(4) 0.6120(3) 0.0201(8) Uani 1 1 d . . .
C5 C 0.1686(5) 1.1289(5) 0.6038(4) 0.0290(10) Uani 1 1 d . . .
H5A H 0.2007 1.2211 0.6062 0.035 Uiso 1 1 calc R . .
H5B H 0.1295 1.1259 0.6634 0.035 Uiso 1 1 calc R . .
C6 C 0.0328(5) 1.0710(5) 0.5041(4) 0.0310(10) Uani 1 1 d . . .
H6A H -0.0546 1.1249 0.5007 0.037 Uiso 1 1 calc R . .
H6B H 0.0720 1.0747 0.4447 0.037 Uiso 1 1 calc R . .
C7 C 0.5129(5) 1.2743(4) 0.2336(3) 0.0223(8) Uani 1 1 d . . .
C8 C 0.6010(6) 1.3661(4) 0.1888(4) 0.0272(9) Uani 1 1 d . . .
H8A H 0.7109 1.3925 0.2345 0.033 Uiso 1 1 calc R . .
H8B H 0.6064 1.3191 0.1213 0.033 Uiso 1 1 calc R . .
C9 C 0.5212(6) 1.4879(5) 0.1757(5) 0.0393(12) Uani 1 1 d . . .
H9A H 0.5067 1.5294 0.2421 0.047 Uiso 1 1 calc R . .
H9B H 0.4145 1.4609 0.1257 0.047 Uiso 1 1 calc R . .
C10 C 0.6118(5) 1.5902(4) 0.1396(4) 0.0246(9) Uani 1 1 d . . .
H10A H 0.6355 1.5479 0.0765 0.030 Uiso 1 1 calc R . .
H10B H 0.7138 1.6254 0.1929 0.030 Uiso 1 1 calc R . .
C11 C 0.5148(5) 1.7035(4) 0.1178(3) 0.0222(9) Uani 1 1 d . . .
H11A H 0.4076 1.6662 0.0717 0.027 Uiso 1 1 calc R . .
H11B H 0.5021 1.7510 0.1831 0.027 Uiso 1 1 calc R . .
C12 C 0.5861(4) 1.8008(4) 0.0697(3) 0.0164(7) Uani 1 1 d . . .
C13 C 0.1896(4) 0.8605(4) 0.2335(3) 0.0177(8) Uani 1 1 d . . .
C14 C 0.0642(5) 0.7405(4) 0.1869(4) 0.0277(9) Uani 1 1 d . . .
H14A H -0.0022 0.7480 0.1188 0.033 Uiso 1 1 calc R . .
H14B H -0.0056 0.7376 0.2311 0.033 Uiso 1 1 calc R . .
C15 C 0.1380(5) 0.6136(4) 0.1751(4) 0.0329(11) Uani 1 1 d . . .
H15A H 0.2114 0.6100 0.2422 0.039 Uiso 1 1 calc R . .
H15B H 0.2011 0.6140 0.1267 0.039 Uiso 1 1 calc R . .
C16 C 0.0128(5) 0.4888(4) 0.1357(3) 0.0239(9) Uani 1 1 d . . .
H16A H -0.0436 0.4831 0.1871 0.029 Uiso 1 1 calc R . .
H16B H -0.0662 0.4949 0.0714 0.029 Uiso 1 1 calc R . .
C17 C 0.0929(4) 0.3643(4) 0.1161(3) 0.0187(8) Uani 1 1 d . . .
H17A H 0.1588 0.3754 0.0707 0.022 Uiso 1 1 calc R . .
H17B H 0.1646 0.3551 0.1821 0.022 Uiso 1 1 calc R . .
C18 C -0.0226(4) 0.2385(4) 0.0675(3) 0.0150(7) Uani 1 1 d . . .
O3W O 0.5727(10) 1.4533(7) 0.5923(6) 0.069(2) Uani 0.60 1 d P . .
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 O5 2.458(3) . ?
Pr1 O6 2.478(3) . ?
Pr1 O1 2.506(3) . ?
Pr1 O1W 2.512(3) . ?
Pr1 O4 2.516(3) 2_676 ?
Pr1 O2 2.561(3) . ?
Pr1 O3 2.595(3) . ?
Pr1 O3 2.635(3) 2_676 ?
Pr1 O7 2.843(3) . ?
Pr1 O8 2.847(3) . ?
Pr1 C1 2.915(4) . ?
Pr1 C4 2.966(4) 2_676 ?
Pr2 O7 2.465(3) 1_545 ?
Pr2 O10 2.486(2) 1_535 ?
Pr2 O11 2.489(2) . ?
Pr2 O8 2.500(3) 1_545 ?
Pr2 O9 2.530(3) 2_675 ?
Pr2 O12 2.530(3) 2 ?
Pr2 O2W 2.546(3) . ?
Pr2 O10 2.646(3) 2_675 ?
Pr2 O11 2.649(3) 2 ?
Pr2 C18 2.978(4) 2 ?
Pr2 C12 2.981(4) 2_675 ?
O1 C1 1.255(5) . ?
O2 C1 1.272(5) . ?
O3 C4 1.270(5) . ?
O3 Pr1 2.635(3) 2_676 ?
O4 C4 1.264(5) . ?
O4 Pr1 2.516(3) 2_676 ?
O5 C7 1.242(5) . ?
O6 C13 1.266(5) . ?
O7 C7 1.260(5) . ?
O7 Pr2 2.465(3) 1_565 ?
O8 C13 1.251(5) . ?
O8 Pr2 2.500(3) 1_565 ?
O9 C12 1.247(5) . ?
O9 Pr2 2.530(3) 2_675 ?
O10 C12 1.289(4) . ?
O10 Pr2 2.486(2) 1_575 ?
O10 Pr2 2.646(3) 2_675 ?
O11 C18 1.283(4) . ?
O11 Pr2 2.649(3) 2 ?
O12 C18 1.245(4) . ?
O12 Pr2 2.530(3) 2 ?
C1 C2 1.507(6) . ?
C2 C3 1.511(6) . ?
C3 C3 1.520(8) 2_586 ?
C4 C5 1.493(5) . ?
C4 Pr1 2.966(4) 2_676 ?
C5 C6 1.515(6) . ?
C6 C6 1.514(9) 2_576 ?
C7 C8 1.502(6) . ?
C8 C9 1.500(6) . ?
C9 C10 1.516(6) . ?
C10 C11 1.522(5) . ?
C11 C12 1.496(5) . ?
C12 Pr2 2.981(4) 2_675 ?
C13 C14 1.503(5) . ?
C14 C15 1.505(6) . ?
C15 C16 1.535(6) . ?
C16 C17 1.522(5) . ?
C17 C18 1.503(5) . ?
C18 Pr2 2.978(4) 2 ?
