#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7100073.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 _journal_name_full 'Chemical Communications' _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _[local]_cod_cif_authors_sg_H-M 'C 2/m' 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 ; _chemical_name_common ' Eu8 C4.95 N9.90 I6.10 ' _chemical_formula_sum 'C4.95 Eu8 I6.1 N9.9' _[local]_cod_chemical_formula_sum_orig 'C4.95 Eu8 I6.10 N9.90' _chemical_formula_weight 2187.92 _symmetry_cell_setting monoclinic 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' _cell_length_a 18.321(3) _cell_length_b 10.6557(16) _cell_length_c 16.405(3) _cell_angle_alpha 90.00 _cell_angle_beta 122.950(3) _cell_angle_gamma 90.00 _cell_volume 2687.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 5.407 _diffrn_ambient_temperature 293(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 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_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.0197(5) 0.0212(5) 0.0243(5) 0.000 0.0135(4) 0.000 Eu2 0.0187(3) 0.0179(3) 0.0333(4) 0.0007(3) 0.0172(3) 0.0007(3) Eu3 0.0193(5) 0.0182(5) 0.0301(6) 0.000 0.0169(4) 0.000 Eu4 0.0235(5) 0.0285(6) 0.0291(6) 0.000 0.0162(5) 0.000 Eu5 0.0178(3) 0.0323(4) 0.0364(5) 0.0130(4) 0.0123(3) 0.0006(3) Eu6 0.0365(6) 0.0227(5) 0.0307(6) 0.000 0.0236(5) 0.000 I1 0.0288(7) 0.0194(6) 0.0317(8) 0.000 0.0170(6) 0.000 I2 0.0211(4) 0.0263(5) 0.0376(6) -0.0034(4) 0.0191(4) -0.0041(4) I3 0.0297(4) 0.0324(5) 0.0356(5) 0.0014(4) 0.0192(4) 0.0080(4) I4A 0.0297(4) 0.0324(5) 0.0356(5) 0.0014(4) 0.0192(4) 0.0080(4) I4B 0.0297(4) 0.0324(5) 0.0356(5) 0.0014(4) 0.0192(4) 0.0080(4) I5 0.0297(4) 0.0324(5) 0.0356(5) 0.0014(4) 0.0192(4) 0.0080(4) 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 ?