#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300358.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_4300358
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C14 H28 Gd N7 O13'
_chemical_formula_weight         659.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0844(5)
_cell_length_b                   11.3437(4)
_cell_length_c                   15.8016(6)
_cell_measurement_temperature    153(2)
_cell_volume                     2321.45(15)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.887
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Gd1 Gd 0.438641(10) 0.296534(11) 0.169819(8) 0.01656(5) Uani 1 1 d . . .
N1 N 0.22880(18) 0.3280(2) 0.36444(15) 0.0223(5) Uani 1 1 d . . .
N2 N 0.09667(19) 0.2169(2) 0.08022(16) 0.0254(5) Uani 1 1 d . . .
N3 N 0.37191(18) 0.1632(2) -0.09988(14) 0.0206(5) Uani 1 1 d . . .
N4 N 0.23615(18) 0.4643(2) -0.03505(15) 0.0246(5) Uani 1 1 d . . .
O1 O 0.31385(14) 0.36630(16) 0.25426(12) 0.0225(4) Uani 1 1 d . . .
O2 O 0.26894(16) 0.22726(19) 0.11401(13) 0.0310(5) Uani 1 1 d . . .
O3 O 0.44349(15) 0.21621(15) 0.03174(12) 0.0200(4) Uani 1 1 d . . .
O4 O 0.36840(15) 0.44408(16) 0.07158(12) 0.0245(4) Uani 1 1 d . . .
C1 C 0.2925(2) 0.4131(3) 0.41707(19) 0.0310(7) Uani 1 1 d . . .
H1A H 0.3608 0.4171 0.3987 0.047 Uiso 1 1 calc R . .
H1B H 0.2997 0.3887 0.4771 0.047 Uiso 1 1 calc R . .
H1C H 0.2597 0.4909 0.4108 0.047 Uiso 1 1 calc R . .
C2 C 0.2437(2) 0.3118(2) 0.28413(18) 0.0205(6) Uani 1 1 d . . .
C3 C 0.1728(2) 0.2260(3) 0.23095(19) 0.0259(7) Uani 1 1 d . . .
H3A H 0.1875 0.1456 0.2537 0.031 Uiso 1 1 calc R . .
H3B H 0.1005 0.2451 0.2377 0.031 Uiso 1 1 calc R . .
C4 C 0.1819(2) 0.2258(2) 0.13753(19) 0.0215(6) Uani 1 1 d . . .
C5 C 0.1051(3) 0.2001(3) -0.0100(2) 0.0350(8) Uani 1 1 d . . .
H5A H 0.1779 0.2038 -0.0181 0.053 Uiso 1 1 calc R . .
H5B H 0.0665 0.2623 -0.0438 0.053 Uiso 1 1 calc R . .
H5C H 0.0766 0.1230 -0.0287 0.053 Uiso 1 1 calc R . .
C6 C -0.0086(3) 0.2185(3) 0.1008(3) 0.0459(9) Uani 1 1 d . . .
H6A H -0.0280 0.1389 0.1167 0.069 Uiso 1 1 calc R . .
H6B H -0.0560 0.2451 0.0508 0.069 Uiso 1 1 calc R . .
H6C H -0.0124 0.2724 0.1487 0.069 Uiso 1 1 calc R . .
C7 C 0.1398(3) 0.2786(3) 0.4003(2) 0.0344(8) Uani 1 1 d . . .
H7A H 0.0780 0.3254 0.3807 0.052 Uiso 1 1 calc R . .
H7B H 0.1539 0.2808 0.4629 0.052 Uiso 1 1 calc R . .
H7C H 0.1285 0.1969 0.3812 0.052 Uiso 1 1 calc R . .
C8 C 0.3737(2) 0.0389(2) -0.0733(2) 0.0302(7) Uani 1 1 d . . .
H8A H 0.4318 -0.0013 -0.0938 0.045 Uiso 1 1 calc R . .
H8B H 0.3089 0.0008 -0.0976 0.045 Uiso 1 1 calc R . .
H8C H 0.3816 0.0344 -0.0107 0.045 Uiso 1 1 calc R . .
C9 C 0.4060(2) 0.2448(2) -0.04244(17) 0.0185(6) Uani 1 1 d . . .
C10 C 0.3980(2) 0.3745(2) -0.06526(17) 0.0217(6) Uani 1 1 d . . .
H10A H 0.4675 0.4110 -0.0580 0.026 Uiso 1 1 calc R . .
H10B H 0.3660 0.3847 -0.1255 0.026 Uiso 1 1 calc R . .
C11 C 0.3318(2) 0.4317(2) -0.00570(18) 0.0191(6) Uani 1 1 d . . .
C12 C 0.1732(2) 0.5178(3) 0.0240(2) 0.0383(8) Uani 1 1 d . . .
H12A H 0.2011 0.4963 0.0828 0.058 Uiso 1 1 calc R . .
H12B H 0.1020 0.4894 0.0108 0.058 Uiso 1 1 calc R . .
H12C H 0.1742 0.6038 0.0178 0.058 Uiso 1 1 calc R . .
C13 C 0.1903(3) 0.4576(3) -0.1253(2) 0.0377(8) Uani 1 1 d . . .
H13A H 0.2367 0.4951 -0.1608 0.057 Uiso 1 1 calc R . .
H13B H 0.1236 0.4985 -0.1332 0.057 Uiso 1 1 calc R . .
H13C H 0.1800 0.3748 -0.1420 0.057 Uiso 1 1 calc R . .
C14 C 0.3388(3) 0.1823(3) -0.19109(19) 0.0331(8) Uani 1 1 d . . .
H14A H 0.3517 0.2645 -0.2055 0.050 Uiso 1 1 calc R . .
H14B H 0.2648 0.1653 -0.2048 0.050 Uiso 1 1 calc R . .
H14C H 0.3776 0.1299 -0.2242 0.050 Uiso 1 1 calc R . .
N10 N 0.43441(18) 0.0611(2) 0.25701(16) 0.0255(5) Uani 1 1 d . . .
O11 O 0.43786(18) 0.15866(18) 0.29682(14) 0.0327(5) Uani 1 1 d . . .
O12 O 0.42739(16) 0.06681(19) 0.17704(13) 0.0325(5) Uani 1 1 d . . .
O13 O 0.43899(17) -0.03331(18) 0.29572(15) 0.0375(6) Uani 1 1 d . . .
N20 N 0.65325(18) 0.2725(2) 0.13487(15) 0.0205(5) Uani 1 1 d . . .
O21 O 0.61118(15) 0.19520(15) 0.17607(13) 0.0226(4) Uani 1 1 d . . .
O22 O 0.60154(14) 0.36654(16) 0.11630(12) 0.0214(4) Uani 1 1 d . . .
O23 O 0.73871(16) 0.25839(19) 0.11343(14) 0.0309(5) Uani 1 1 d . . .
N30 N 0.56405(19) 0.4724(2) 0.27415(16) 0.0281(6) Uani 1 1 d . . .
O31 O 0.56290(15) 0.36458(18) 0.29545(13) 0.0276(5) Uani 1 1 d . . .
O32 O 0.49021(15) 0.50763(16) 0.21951(13) 0.0253(4) Uani 1 1 d . . .
O33 O 0.63490(18) 0.5388(2) 0.30294(18) 0.0507(7) Uani 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
Gd1 O3 2.3736(18) . ?
Gd1 O4 2.3768(19) . ?
Gd1 O1 2.3861(17) . ?
Gd1 O2 2.402(2) . ?
Gd1 O31 2.502(2) . ?
Gd1 O21 2.5227(19) . ?
Gd1 O22 2.5303(18) . ?
Gd1 O11 2.546(2) . ?
Gd1 O32 2.5798(19) . ?
Gd1 O12 2.613(2) . ?
N1 C2 1.324(3) . ?
N1 C1 1.456(4) . ?
N1 C7 1.476(4) . ?
N2 C4 1.337(4) . ?
N2 C5 1.458(4) . ?
N2 C6 1.460(4) . ?
N3 C9 1.328(4) . ?
N3 C14 1.461(4) . ?
N3 C8 1.471(4) . ?
N4 C11 1.324(4) . ?
N4 C12 1.462(4) . ?
N4 C13 1.468(4) . ?
O1 C2 1.254(3) . ?
O2 C4 1.247(3) . ?
O3 C9 1.247(3) . ?
O4 C11 1.254(3) . ?
C2 C3 1.514(4) . ?
C3 C4 1.498(4) . ?
C9 C10 1.515(4) . ?
C10 C11 1.513(4) . ?
N10 O13 1.230(3) . ?
N10 O12 1.256(3) . ?
N10 O11 1.271(3) . ?
N20 O23 1.224(3) . ?
N20 O21 1.264(3) . ?
N20 O22 1.275(3) . ?
N30 O33 1.231(3) . ?
N30 O32 1.265(3) . ?
N30 O31 1.269(3) . ?
