#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300525.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_4300525
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         '[Ce(N(C5H4N)2)3)]2'
_chemical_formula_sum            'C60 H48 Ce2 N18'
_chemical_formula_weight         1301.40
_chemical_name_common            Cerium-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                 101.600(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6300(8)
_cell_length_b                   15.3600(10)
_cell_length_c                   16.5200(12)
_cell_measurement_temperature    170(2)
_cell_volume                     2642.2(3)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.636
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60 H48 N18 Ce2'
_cod_database_code               4300525
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
Ce1 Ce 0.08579(2) 0.398492(15) 0.075069(12) 0.02610(9) Uani 1 1 d . . .
N1 N 0.1117(4) 0.4134(2) 0.2289(2) 0.0304(8) Uani 1 1 d . . .
C1 C -0.0139(4) 0.4215(3) 0.2340(2) 0.0300(8) Uani 1 1 d . . .
H1 H -0.275(5) 0.454(4) 0.092(3) 0.036(14) Uiso 1 1 d . . .
N2 N -0.0910(4) 0.4347(3) 0.1580(2) 0.0308(7) Uani 1 1 d . . .
C2 C -0.2186(5) 0.4397(3) 0.1506(3) 0.0360(9) Uani 1 1 d . . .
H2 H -0.365(7) 0.432(5) 0.209(4) 0.057(18) Uiso 1 1 d . . .
N3 N 0.2014(4) 0.4216(3) 0.3730(2) 0.0399(9) Uani 1 1 d . . .
C3 C -0.2799(5) 0.4319(4) 0.2161(3) 0.0425(11) Uani 1 1 d . . .
H3 H -0.231(6) 0.410(4) 0.344(4) 0.055(18) Uiso 1 1 d . . .
N4 N 0.1874(4) 0.2539(3) 0.1009(2) 0.0335(8) Uani 1 1 d . . .
C4 C -0.2017(6) 0.4187(4) 0.2944(3) 0.0442(12) Uani 1 1 d . . .
H4 H -0.024(5) 0.408(3) 0.353(3) 0.030(13) Uiso 1 1 d . . .
N5 N -0.0207(4) 0.2511(3) 0.1090(2) 0.0329(8) Uani 1 1 d . . .
C5 C -0.0717(5) 0.4140(3) 0.3041(3) 0.0378(10) Uani 1 1 d . . .
H5 H 0.330(7) 0.360(5) 0.227(4) 0.059(19) Uiso 1 1 d . . .
N6 N 0.3851(4) 0.2884(3) 0.0791(2) 0.0342(8) Uani 1 1 d . . .
C6 C 0.2128(5) 0.4023(3) 0.2947(2) 0.0316(8) Uani 1 1 d . . .
H6 H 0.520(6) 0.338(4) 0.329(3) 0.045(16) Uiso 1 1 d . . .
N7 N -0.0740(3) 0.4241(2) -0.0687(2) 0.0273(7) Uani 1 1 d . . .
C7 C 0.3304(5) 0.3733(3) 0.2779(3) 0.0371(10) Uani 1 1 d . . .
H7 H 0.461(10) 0.361(7) 0.451(7) 0.11(4) Uiso 1 1 d . . .
N8 N -0.2697(4) 0.4885(3) -0.0751(2) 0.0315(7) Uani 1 1 d . . .
C8 C 0.4348(5) 0.3630(4) 0.3407(3) 0.0441(11) Uani 1 1 d . . .
H8 H 0.289(6) 0.423(4) 0.490(4) 0.053(17) Uiso 1 1 d . . .
N9 N 0.1169(4) 0.3577(3) -0.0732(2) 0.0298(7) Uani 1 1 d . . .
C9 C 0.4231(6) 0.3813(5) 0.4219(3) 0.0517(15) Uani 1 1 d . . .
H9 H -0.219(6) 0.258(4) 0.113(4) 0.052(17) Uiso 1 1 d . . .
C10 C 0.3067(6) 0.4109(4) 0.4330(3) 0.0463(13) Uani 1 1 d . . .
H10 H -0.198(6) 0.110(4) 0.170(4) 0.043(16) Uiso 1 1 d . . .
C11 C 0.0903(4) 0.2047(3) 0.1202(2) 0.0305(8) Uani 1 1 d . . .
H11 H -0.018(7) 0.029(5) 0.188(4) 0.07(2) Uiso 1 1 d . . .
C12 C -0.1258(5) 0.2165(3) 0.1283(3) 0.0393(10) Uani 1 1 d . . .
H12 H 0.164(6) 0.087(4) 0.156(4) 0.047(16) Uiso 1 1 d . . .
C13 C -0.1296(6) 0.1327(4) 0.1580(3) 0.0441(12) Uani 1 1 d . . .
H13 H 0.260(6) 0.093(4) 0.059(4) 0.050(18) Uiso 1 1 d . . .
C14 C -0.0170(6) 0.0852(3) 0.1708(3) 0.0428(12) Uani 1 1 d . . .
H14 H 0.455(6) 0.061(5) 0.018(4) 0.059(19) Uiso 1 1 d . . .
C15 C 0.0938(5) 0.1193(3) 0.1527(3) 0.0377(10) Uani 1 1 d . . .
H15 H 0.604(7) 0.177(5) 0.006(4) 0.07(2) Uiso 1 1 d . . .
C16 C 0.2975(4) 0.2244(3) 0.0803(2) 0.0304(8) Uani 1 1 d . . .
H16 H 0.550(5) 0.316(4) 0.053(3) 0.034(13) Uiso 1 1 d . . .
C17 C 0.3202(5) 0.1384(4) 0.0554(3) 0.0403(10) Uani 1 1 d . . .
H17 H -0.444(6) 0.543(4) -0.078(3) 0.042(15) Uiso 1 1 d . . .
C18 C 0.4327(6) 0.1210(4) 0.0293(3) 0.0478(13) Uani 1 1 d . . .
H18 H -0.558(7) 0.411(4) -0.123(4) 0.050(17) Uiso 1 1 d . . .
C19 C 0.5219(5) 0.1860(4) 0.0276(3) 0.0469(12) Uani 1 1 d . . .
H19 H -0.457(7) 0.284(5) -0.146(4) 0.064(19) Uiso 1 1 d . . .
C20 C 0.4930(5) 0.2678(4) 0.0528(3) 0.0396(10) Uani 1 1 d . . .
H20 H -0.229(5) 0.287(4) -0.126(3) 0.033(13) Uiso 1 1 d . . .
C21 C -0.2060(4) 0.4159(3) -0.0879(2) 0.0290(8) Uani 1 1 d . . .
H21 H -0.137(9) 0.382(5) -0.232(5) 0.09(3) Uiso 1 1 d . . .
C22 C -0.3993(5) 0.4870(3) -0.0874(3) 0.0371(10) Uani 1 1 d . . .
H22 H 0.031(6) 0.317(4) -0.303(4) 0.048(16) Uiso 1 1 d . . .
C23 C -0.4694(5) 0.4141(4) -0.1135(3) 0.0402(11) Uani 1 1 d . . .
H23 H 0.242(6) 0.275(4) -0.223(4) 0.048(16) Uiso 1 1 d . . .
C24 C -0.4052(5) 0.3387(4) -0.1283(3) 0.0399(10) Uani 1 1 d . . .
H24 H 0.287(5) 0.304(4) -0.075(3) 0.037(13) Uiso 1 1 d . . .
C25 C -0.2722(5) 0.3387(3) -0.1153(3) 0.0365(10) Uani 1 1 d . . .
C26 C 0.0000(4) 0.3804(3) -0.1157(2) 0.0266(8) Uani 1 1 d . . .
C27 C -0.0357(5) 0.3654(3) -0.2012(3) 0.0339(9) Uani 1 1 d . . .
C28 C 0.0522(5) 0.3282(3) -0.2414(3) 0.0383(10) Uani 1 1 d . . .
C29 C 0.1730(5) 0.3042(3) -0.1968(3) 0.0367(10) Uani 1 1 d . . .
C30 C 0.2013(4) 0.3198(3) -0.1131(3) 0.0352(9) 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
Ce1 N4 2.469(4) . ?
Ce1 N1 2.511(3) . ?
Ce1 N2 2.599(4) . ?
Ce1 N9 2.613(3) . ?
Ce1 N8 2.614(4) 3_565 ?
Ce1 N5 2.642(4) . ?
Ce1 N7 2.657(3) . ?
Ce1 N7 2.729(4) 3_565 ?
Ce1 C1 3.043(4) . ?
Ce1 C11 3.066(5) . ?
N1 C1 1.360(6) . ?
N1 C6 1.377(5) . ?
C1 N2 1.370(5) . ?
C1 C5 1.420(6) . ?
N2 C2 1.338(6) . ?
C2 C3 1.376(7) . ?
N3 C10 1.348(6) . ?
N3 C6 1.355(5) . ?
C3 C4 1.405(7) . ?
N4 C16 1.360(5) . ?
N4 C11 1.368(6) . ?
C4 C5 1.361(8) . ?
N5 C12 1.333(6) . ?
N5 C11 1.358(6) . ?
N6 C20 1.344(6) . ?
N6 C16 1.357(6) . ?
C6 C7 1.406(7) . ?
N7 C21 1.381(5) . ?
N7 C26 1.385(5) . ?
N7 Ce1 2.729(4) 3_565 ?
C7 C8 1.368(7) . ?
N8 C21 1.344(6) . ?
N8 C22 1.351(6) . ?
N8 Ce1 2.614(4) 3_565 ?
C8 C9 1.400(8) . ?
N9 C26 1.344(5) . ?
N9 C30 1.348(5) . ?
C9 C10 1.364(9) . ?
C11 C15 1.415(7) . ?
C12 C13 1.380(8) . ?
C13 C14 1.382(8) . ?
C14 C15 1.376(8) . ?
C16 C17 1.418(7) . ?
C17 C18 1.377(7) . ?
C18 C19 1.381(9) . ?
C19 C20 1.377(8) . ?
C21 C25 1.406(7) . ?
C22 C23 1.365(7) . ?
C23 C24 1.391(8) . ?
C24 C25 1.386(7) . ?
C26 C27 1.406(6) . ?
C27 C28 1.375(7) . ?
C28 C29 1.396(7) . ?
C29 C30 1.376(6) . ?
