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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100073.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_7100073
loop_
_publ_author_name
'Richard Dronskowski'
'Boniface P. T. Fokwa'
'Wuping Liao'
_publ_section_title
;
Eu8(NCN)5-δI6+2δ (δ = 0.05): a novel
rare-earth carbodiimide iodide containing oligomeric tritetrahedral Eu8
clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504235f
_journal_year                    2005
_chemical_formula_sum            'C4.95 Eu8 I6.1 N9.9'
_chemical_formula_weight         2187.92
_chemical_name_common            ' Eu8 C4.95 N9.90 I6.10 '
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.950(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.321(3)
_cell_length_b                   10.6557(16)
_cell_length_c                   16.405(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2687.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.407
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C4.95 Eu8 I6.10 N9.90'
_cod_database_code               7100073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Eu1 Eu 0.39885(6) 0.0000 0.13019(8) 0.0209(2) Uani 1 2 d S . .
Eu2 Eu 0.15766(4) 0.31229(7) 0.11312(6) 0.02171(17) Uani 1 1 d . . .
Eu3 Eu 0.15158(6) 0.0000 -0.11141(8) 0.0208(2) Uani 1 2 d S . .
Eu4 Eu 0.33632(7) 0.5000 0.34970(8) 0.0261(2) Uani 1 2 d S . .
Eu5 Eu 0.07201(5) 0.30617(8) 0.37044(6) 0.0300(2) Uani 1 1 d . . .
Eu6 Eu 0.35383(7) 0.0000 0.33781(8) 0.0272(2) Uani 1 2 d S . .
I1 I 0.18502(9) 0.0000 0.11801(11) 0.0263(3) Uani 1 2 d S . .
I2 I -0.00163(6) 0.20561(9) 0.13634(7) 0.0267(2) Uani 1 1 d . . .
I3 I 0.26079(7) 0.22422(10) 0.38734(8) 0.0318(2) Uani 1 1 d . . .
I4A I 0.0756(10) 0.0000 0.3762(12) 0.0318(2) Uani 0.094(3) 2 d SP . .
I4B I 0.04586(11) 0.0000 0.40479(13) 0.0318(2) Uani 0.906(3) 2 d SP . .
I5 I 0.0000 0.2105(15) 0.5000 0.0318(2) Uani 0.096(4) 2 d SP . .
N1 N 0.4089(8) -0.1557(11) 0.2679(9) 0.025(3) Uiso 1 1 d . . .
N2 N 0.0699(11) 0.5000 0.0077(12) 0.023(4) Uiso 1 2 d S . .
N3 N 0.1744(10) 0.5000 0.2251(12) 0.020(3) Uiso 1 2 d S . .
N4 N 0.0817(10) 0.5000 0.2921(12) 0.021(3) Uiso 1 2 d S . .
N5 N 0.3262(7) -0.3507(11) 0.2243(9) 0.025(3) Uiso 1 1 d . . .
N6 N 0.2798(8) -0.1512(12) -0.0061(9) 0.032(3) Uiso 1 1 d . . .
N7 N 0.548(2) 0.0000 0.467(2) 0.070(8) Uiso 0.904(4) 2 d SP . .
C1 C 0.3679(8) -0.2528(12) 0.2464(9) 0.017(3) Uiso 1 1 d . . .
C2 C 0.0000 0.5000 0.0000 0.013(5) Uiso 1 4 d S . .
C3 C 0.1262(10) 0.5000 0.2577(12) 0.011(3) Uiso 1 2 d S . .
C4 C 0.2500 -0.2500 0.0000 0.022(4) Uiso 1 2 d S . .
C5 C 0.5000 0.0000 0.5000 0.054(12) Uiso 0.904(4) 4 d SP . .
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
Eu1 N2 2.618(17) 7 ?
Eu1 N6 2.654(13) . ?
Eu1 N6 2.654(13) 6 ?
Eu1 N1 2.727(12) 6 ?
Eu1 N1 2.727(12) . ?
Eu1 N4 2.932(16) 3_545 ?
Eu1 I2 3.6021(11) 8 ?
Eu1 I2 3.6021(11) 3_545 ?
Eu1 I1 3.8127(18) . ?
Eu1 Eu6 3.9162(16) . ?
Eu1 Eu5 4.0327(12) 8 ?
Eu1 Eu5 4.0327(12) 3_545 ?
Eu2 N2 2.560(10) . ?
Eu2 N6 2.596(13) 4 ?
Eu2 N3 2.619(10) . ?
Eu2 N5 2.627(12) 6 ?
Eu2 C2 3.1555(8) . ?
Eu2 C4 3.1877(8) 4 ?
Eu2 I2 3.3412(12) . ?
Eu2 I1 3.3596(9) . ?
Eu2 I2 3.6723(14) 2 ?
Eu2 Eu4 3.9947(13) . ?
Eu2 Eu2 4.0004(15) 6_565 ?
Eu2 Eu3 4.0400(12) 7 ?
Eu3 N6 2.585(13) 6 ?
Eu3 N6 2.585(13) . ?
Eu3 N5 2.635(12) 7_545 ?
Eu3 N5 2.635(12) 4 ?
Eu3 C4 3.1786(7) 4 ?
Eu3 C4 3.1786(7) . ?
Eu3 I2 3.3605(12) 5 ?
Eu3 I2 3.3605(12) 2 ?
Eu3 I1 3.4688(19) . ?
Eu3 Eu4 4.0339(16) 7 ?
Eu3 Eu2 4.0400(12) 7 ?
Eu3 Eu2 4.0400(12) 4_545 ?
Eu4 N3 2.526(16) . ?
Eu4 N5 2.527(12) 6 ?
Eu4 N5 2.527(12) 1_565 ?
Eu4 I4B 3.380(2) 7_556 ?
Eu4 I4B 3.432(2) 3 ?
Eu4 I3 3.4440(13) . ?
Eu4 I3 3.4440(13) 6_565 ?
Eu4 I5 3.473(10) 3 ?
Eu4 I5 3.473(10) 7_556 ?
Eu4 Eu2 3.9947(13) 6_565 ?
Eu4 Eu3 4.0339(16) 7 ?
Eu5 N4 2.490(9) . ?
Eu5 N1 2.541(12) 3_455 ?
Eu5 N7 2.78(2) 3_455 ?
Eu5 C1 3.200(12) 3_455 ?
Eu5 I5 3.217(5) . ?
Eu5 I4A 3.2635(11) . ?
Eu5 C3 3.266(13) . ?
Eu5 I4B 3.3889(10) . ?
Eu5 I3 3.4292(13) . ?
Eu5 I3 3.4693(14) 7_556 ?
Eu5 I2 3.4758(15) . ?
Eu5 Eu1 4.0327(12) 3_455 ?
Eu6 N1 2.519(12) 6 ?
Eu6 N1 2.519(12) . ?
Eu6 C5 2.5495(12) . ?
Eu6 N7 2.68(3) 5_656 ?
Eu6 N7 2.99(3) . ?
Eu6 C1 3.160(13) . ?
Eu6 C1 3.160(13) 6 ?
Eu6 I1 3.2304(19) . ?
Eu6 I3 3.2834(13) 6 ?
Eu6 I3 3.2834(13) . ?
Eu6 Eu5 4.2664(14) 8 ?
I1 Eu2 3.3596(9) 6 ?
I2 Eu3 3.3605(12) 5 ?
I2 Eu1 3.6021(11) 3_455 ?
I2 Eu2 3.6723(14) 2 ?
I3 Eu5 3.4693(14) 7_556 ?
I4A I4B 0.892(17) . ?
I4A Eu5 3.2635(10) 6 ?
I4B I5 3.099(11) . ?
I4B I5 3.099(11) 5_556 ?
I4B Eu4 3.380(2) 7_556 ?
I4B Eu5 3.3889(10) 6 ?
I4B Eu4 3.432(2) 3_445 ?
I5 I4B 3.099(11) 5_556 ?
I5 Eu5 3.217(5) 2_556 ?
I5 Eu4 3.473(10) 3_445 ?
I5 Eu4 3.473(10) 7_556 ?
N1 C1 1.212(17) . ?
N1 Eu5 2.541(12) 3_545 ?
N2 C2 1.216(16) . ?
N2 Eu2 2.560(10) 6_565 ?
N2 Eu1 2.618(17) 7 ?
N3 C3 1.26(2) . ?
N3 Eu2 2.619(10) 6_565 ?
N4 C3 1.22(2) . ?
N4 Eu5 2.490(9) 6_565 ?
N4 Eu1 2.932(16) 3_455 ?
N5 C1 1.226(17) . ?
N5 Eu4 2.527(12) 1_545 ?
N5 Eu2 2.627(12) 6 ?
N5 Eu3 2.635(12) 7_545 ?
N6 C4 1.215(13) . ?
N6 Eu2 2.596(13) 4_545 ?
N7 C5 1.25(3) . ?
N7 Eu6 2.68(3) 5_656 ?
N7 Eu5 2.78(2) 8 ?
N7 Eu5 2.78(2) 3_545 ?
C1 Eu5 3.200(12) 3_545 ?
C2 N2 1.216(16) 5_565 ?
C2 Eu2 3.1555(8) 6_565 ?
C2 Eu2 3.1555(8) 2 ?
C2 Eu2 3.1555(8) 5_565 ?
C3 Eu5 3.266(13) 6_565 ?
C4 N6 1.215(13) 7_545 ?
C4 Eu3 3.1786(7) 7_545 ?
C4 Eu2 3.1877(8) 4_545 ?
C4 Eu2 3.1877(8) 6 ?
C5 N7 1.25(3) 5_656 ?
C5 Eu6 2.5495(12) 5_656 ?
