#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300526.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_4300526
loop_
_publ_author_name
'K. Muller-Buschbaum, Catharina C. Quitmann'
_publ_section_title
;
Homoleptic Rare Earth Dipyridylamides [Ln2(N(NC5H4)2)6],
Ln = Ce, Nd, Sm, Ho,
;
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_moiety         '[Nd(N(C5H4N)2)3)]2'
_chemical_formula_sum            'C60 H48 N18 Nd2'
_chemical_formula_weight         1309.65
_chemical_name_common            Neodymium-tris-(dipyridylamide)
_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                 101.297(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6767(14)
_cell_length_b                   15.3285(19)
_cell_length_c                   16.444(3)
_cell_measurement_temperature    170(2)
_cell_volume                     2639.0(6)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.648
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300526
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
Nd1 Nd 0.08413(2) 0.600184(14) 0.573767(12) 0.02062(7) Uani 1 1 d . . .
N7 N 0.0736(3) 0.4255(2) 0.5673(2) 0.0248(7) Uani 1 1 d . . .
N9 N 0.2693(4) 0.4914(2) 0.5759(2) 0.0260(7) Uani 1 1 d . . .
N5 N -0.0195(4) 0.7463(2) 0.6048(2) 0.0273(8) Uani 1 1 d . . .
N6 N 0.3895(4) 0.7116(3) 0.5787(2) 0.0285(8) Uani 1 1 d . . .
N2 N -0.0904(4) 0.5654(2) 0.6557(2) 0.0251(7) Uani 1 1 d . . .
C21 C 0.0004(4) 0.3813(2) 0.6151(2) 0.0202(8) Uani 1 1 d . . .
N4 N 0.1891(3) 0.7417(2) 0.5989(2) 0.0261(8) Uani 1 1 d . . .
N1 N 0.1110(4) 0.5856(2) 0.7259(2) 0.0246(8) Uani 1 1 d . . .
C5 C -0.0723(5) 0.5853(3) 0.8029(3) 0.0329(10) Uani 1 1 d . . .
C1 C -0.0142(4) 0.5779(3) 0.7323(2) 0.0239(8) Uani 1 1 d . . .
C2 C -0.2178(5) 0.5602(3) 0.6487(3) 0.0311(10) Uani 1 1 d . . .
C27 C 0.3981(4) 0.4894(3) 0.5890(3) 0.0311(10) Uani 1 1 d . . .
C11 C 0.0928(4) 0.7918(3) 0.6179(2) 0.0247(8) Uani 1 1 d . . .
C25 C 0.0352(5) 0.3651(3) 0.7007(3) 0.0299(10) Uani 1 1 d . . .
C26 C 0.2058(4) 0.4169(3) 0.5872(2) 0.0217(8) Uani 1 1 d . . .
C16 C 0.2990(4) 0.7733(3) 0.5790(2) 0.0269(9) Uani 1 1 d . . .
C4 C -0.2018(5) 0.5808(4) 0.7928(3) 0.0397(12) Uani 1 1 d . . .
C12 C -0.1247(5) 0.7814(3) 0.6241(3) 0.0338(10) Uani 1 1 d . . .
C3 C -0.2789(5) 0.5681(4) 0.7148(3) 0.0366(11) Uani 1 1 d . . .
C15 C 0.0957(5) 0.8774(3) 0.6523(3) 0.0318(10) Uani 1 1 d . . .
C29 C 0.4039(5) 0.3395(3) 0.6268(3) 0.0349(11) Uani 1 1 d . . .
C18 C 0.4315(6) 0.8795(4) 0.5276(3) 0.0445(13) Uani 1 1 d . . .
C14 C -0.0152(6) 0.9117(3) 0.6702(3) 0.0373(11) Uani 1 1 d . . .
C20 C 0.4967(5) 0.7340(4) 0.5532(3) 0.0339(10) Uani 1 1 d . . .
C30 C 0.2723(5) 0.3385(3) 0.6136(3) 0.0296(10) Uani 1 1 d . . .
C19 C 0.5232(5) 0.8161(4) 0.5263(3) 0.0425(12) Uani 1 1 d . . .
C28 C 0.4677(5) 0.4154(3) 0.6136(3) 0.0345(11) Uani 1 1 d . . .
N8 N -0.1162(3) 0.3604(2) 0.5725(2) 0.0259(7) Uani 1 1 d . . .
C6 C 0.2117(4) 0.5961(3) 0.7936(2) 0.0258(8) Uani 1 1 d . . .
N3 N 0.1994(4) 0.5768(3) 0.8711(2) 0.0329(9) Uani 1 1 d . . .
C22 C -0.2013(4) 0.3218(3) 0.6127(3) 0.0287(9) Uani 1 1 d . . .
C17 C 0.3192(5) 0.8595(3) 0.5536(3) 0.0325(10) Uani 1 1 d . . .
C9 C 0.4209(5) 0.6150(4) 0.9203(3) 0.0406(12) Uani 1 1 d . . .
C23 C -0.1735(5) 0.3051(3) 0.6964(3) 0.0319(10) Uani 1 1 d . . .
C7 C 0.3291(5) 0.6259(3) 0.7757(3) 0.0304(10) Uani 1 1 d . . .
C24 C -0.0526(5) 0.3279(3) 0.7414(3) 0.0319(10) Uani 1 1 d . . .
C10 C 0.3035(6) 0.5862(4) 0.9326(3) 0.0414(13) Uani 1 1 d . . .
C13 C -0.1283(6) 0.8645(3) 0.6552(3) 0.0367(11) Uani 1 1 d . . .
C8 C 0.4336(5) 0.6352(3) 0.8401(3) 0.0367(11) Uani 1 1 d . . .
H4 H -0.021(5) 0.594(4) 0.849(3) 0.036(14) Uiso 1 1 d . . .
H12 H 0.173(6) 0.904(4) 0.661(4) 0.041(15) Uiso 1 1 d . . .
H13 H 0.262(5) 0.899(3) 0.556(3) 0.021(11) Uiso 1 1 d . . .
H17 H -0.285(5) 0.306(4) 0.579(3) 0.033(13) Uiso 1 1 d . . .
H21 H 0.446(5) 0.541(4) 0.582(3) 0.035(13) Uiso 1 1 d . . .
H15 H 0.604(5) 0.826(3) 0.506(3) 0.030(13) Uiso 1 1 d . . .
H23 H 0.454(5) 0.280(4) 0.642(3) 0.038(14) Uiso 1 1 d . . .
H10 H -0.209(6) 0.891(4) 0.667(4) 0.046(17) Uiso 1 1 d . . .
H6 H 0.514(5) 0.659(4) 0.823(3) 0.038(15) Uiso 1 1 d . . .
H5 H 0.333(6) 0.640(4) 0.724(4) 0.047(17) Uiso 1 1 d . . .
H18 H -0.237(6) 0.279(4) 0.727(4) 0.048(16) Uiso 1 1 d . . .
H3 H -0.234(6) 0.586(4) 0.839(4) 0.035(15) Uiso 1 1 d . . .
H8 H 0.287(6) 0.578(4) 0.990(4) 0.053(18) Uiso 1 1 d . . .
H11 H -0.009(7) 0.972(5) 0.696(4) 0.07(2) Uiso 1 1 d . . .
H20 H 0.101(6) 0.376(4) 0.722(4) 0.048(18) Uiso 1 1 d . . .
H2 H -0.365(6) 0.567(4) 0.707(4) 0.045(16) Uiso 1 1 d . . .
H16 H 0.559(6) 0.687(4) 0.551(3) 0.046(16) Uiso 1 1 d . . .
H24 H 0.224(6) 0.287(4) 0.625(4) 0.053(17) Uiso 1 1 d . . .
H14 H 0.445(6) 0.942(5) 0.512(4) 0.062(19) Uiso 1 1 d . . .
H9 H -0.206(7) 0.743(4) 0.614(4) 0.062(19) Uiso 1 1 d . . .
H7 H 0.495(6) 0.619(4) 0.971(4) 0.053(18) Uiso 1 1 d . . .
H22 H 0.557(7) 0.411(4) 0.623(4) 0.053(18) Uiso 1 1 d . . .
H19 H -0.035(6) 0.308(4) 0.799(4) 0.055(17) Uiso 1 1 d . . .
H1 H -0.266(6) 0.546(4) 0.592(4) 0.055(18) 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
Nd1 N4 2.440(4) . ?
Nd1 N1 2.472(4) . ?
Nd1 N2 2.561(4) . ?
Nd1 N8 2.567(4) 3_566 ?
Nd1 N9 2.582(4) . ?
Nd1 N5 2.592(4) . ?
Nd1 N7 2.616(3) 3_566 ?
Nd1 N7 2.681(4) . ?
Nd1 C21 3.073(4) 3_566 ?
Nd1 Nd1 4.1034(6) 3_566 ?
N7 C21 1.388(6) . ?
N7 C26 1.391(5) . ?
N7 Nd1 2.616(3) 3_566 ?
N9 C27 1.350(6) . ?
N9 C26 1.359(5) . ?
N5 C12 1.340(6) . ?
N5 C11 1.367(6) . ?
N6 C20 1.339(6) . ?
N6 C16 1.353(6) . ?
N2 C2 1.345(6) . ?
N2 C1 1.372(5) . ?
C21 N8 1.342(5) . ?
C21 C25 1.405(6) . ?
C21 Nd1 3.073(4) 3_566 ?
N4 C16 1.367(6) . ?
N4 C11 1.367(6) . ?
N1 C1 1.366(6) . ?
N1 C6 1.396(5) . ?
C5 C4 1.362(7) . ?
C5 C1 1.424(6) . ?
C2 C3 1.379(7) . ?
C27 C28 1.374(7) . ?
C11 C15 1.428(6) . ?
C25 C24 1.377(7) . ?
C26 C30 1.420(6) . ?
C16 C17 1.415(6) . ?
C4 C3 1.394(7) . ?
C12 C13 1.375(7) . ?
C15 C14 1.379(8) . ?
C29 C30 1.378(7) . ?
C29 C28 1.386(7) . ?
C18 C19 1.383(9) . ?
C18 C17 1.384(8) . ?
C14 C13 1.388(8) . ?
C20 C19 1.381(8) . ?
N8 C22 1.359(6) . ?
N8 Nd1 2.567(4) 3_566 ?
C6 N3 1.341(6) . ?
C6 C7 1.418(7) . ?
N3 C10 1.356(6) . ?
C22 C23 1.373(6) . ?
C9 C10 1.381(8) . ?
C9 C8 1.386(8) . ?
C23 C24 1.401(7) . ?
C7 C8 1.386(6) . ?
