#------------------------------------------------------------------------------ #$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/7/7100201.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_7100201 _journal_name_full 'Chemical Communications' _journal_year 2005 _publ_section_title ; Chiral azide-bridged two-dimensional Cu(II) compounds showing a field-induced spin-flop transition ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Chang Seop Hong' 'Sang Jun Oh' 'Jung Hee Yoon' 'Young Sin You' _chemical_formula_sum 'C12 H28 Cu2 N16' _chemical_formula_weight 523.58 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.0004(4) _cell_length_b 6.8589(2) _cell_length_c 13.2287(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.2810(10) _cell_angle_gamma 90.00 _cell_volume 1087.06(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.600 _diffrn_ambient_temperature 100 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 Cu1 Cu 0.47076(2) -0.23521(3) 0.155174(18) 0.00947(8) Uani 1 1 d . . . N1 N 0.37109(18) -0.4708(4) 0.14269(17) 0.0112(5) Uani 1 1 d . . . H11 H 0.368(3) -0.533(6) 0.199(2) 0.032(10) Uiso 1 1 d . . . H12 H 0.398(2) -0.528(5) 0.099(2) 0.019(8) Uiso 1 1 d . . . N2 N 0.32669(18) -0.0848(4) 0.14549(15) 0.0112(5) Uani 1 1 d . . . H21 H 0.334(2) 0.028(5) 0.191(2) 0.023(8) Uiso 1 1 d . . . H22 H 0.308(2) -0.036(5) 0.085(2) 0.023(8) Uiso 1 1 d . . . C1 C 0.25667(17) -0.4086(3) 0.11083(15) 0.0118(4) Uani 1 1 d . . . H1 H 0.2551 -0.3775 0.0384 0.014 Uiso 1 1 calc R . . C2 C 0.23499(16) -0.2211(3) 0.16791(15) 0.0111(4) Uani 1 1 d . . . H2 H 0.2404 -0.2497 0.2406 0.013 Uiso 1 1 calc R . . C3 C 0.1186(2) -0.1390(5) 0.14051(18) 0.0156(6) Uani 1 1 d . . . H3A H 0.1145 -0.0959 0.0706 0.019 Uiso 1 1 calc R . . H3B H 0.1051 -0.0272 0.1830 0.019 Uiso 1 1 calc R . . C4 C 0.02879(18) -0.2945(4) 0.15515(18) 0.0196(5) Uani 1 1 d . . . H4A H 0.0268 -0.3257 0.2265 0.024 Uiso 1 1 calc R . . H4B H -0.0437 -0.2431 0.1325 0.024 Uiso 1 1 calc R . . C5 C 0.05229(19) -0.4787(4) 0.09611(18) 0.0201(5) Uani 1 1 d . . . H5A H 0.0478 -0.4496 0.0242 0.024 Uiso 1 1 calc R . . H5B H -0.0040 -0.5758 0.1086 0.024 Uiso 1 1 calc R . . C6 C 0.1676(2) -0.5611(5) 0.12632(19) 0.0164(6) Uani 1 1 d . . . H6A H 0.1704 -0.6005 0.1968 0.020 Uiso 1 1 calc R . . H6B H 0.1815 -0.6752 0.0856 0.020 Uiso 1 1 calc R . . N3 N 0.60751(17) -0.3931(4) 0.18838(15) 0.0133(6) Uani 1 1 d . . . N4 N 0.67716(16) -0.4054(4) 0.12696(14) 0.0133(5) Uani 1 1 d . . . N5 N 0.74581(18) -0.4220(6) 0.06984(15) 0.0269(6) Uani 1 1 d . . . N6 N 0.56343(18) 0.0105(4) 0.15587(15) 0.0128(6) Uani 1 1 d . . . N7 N 0.53941(16) 0.1302(4) 0.09205(16) 0.0100(5) Uani 1 1 d . . . N8 N 0.51693(17) 0.2477(5) 0.03149(13) 0.0153(5) Uani 1 1 d . . . Cu2 Cu 0.53127(2) 0.06367(3) 0.347747(18) 0.00948(8) Uani 1 1 d . . . N9 N 0.67429(18) -0.0911(4) 0.36801(16) 0.0106(5) Uani 1 1 d . . . H91 H 0.6819(18) -0.153(4) 0.3083(17) 0.002(6) Uiso 1 1 d . . . H92 H 0.672(2) -0.166(5) 0.410(2) 0.013(8) Uiso 1 1 d . . . N10 N 0.63382(18) 0.2966(4) 0.34713(17) 0.0119(5) Uani 1 1 d . . . H101 H 0.617(2) 0.379(4) 0.3010(19) 0.007(7) Uiso 1 1 d . . . H102 H 0.630(2) 0.359(5) 0.400(2) 0.016(7) Uiso 1 1 d . . . C7 C 0.76809(17) 0.0439(3) 0.39361(15) 0.0119(4) Uani 1 1 d . . . H7 H 0.7653 0.0791 0.4652 0.014 Uiso 1 1 calc R . . C8 C 0.74908(17) 0.2281(3) 0.33120(16) 0.0117(4) Uani 1 1 d . . . H8 H 0.7527 0.1930 0.2596 0.014 Uiso 1 1 calc R . . C9 C 0.8395(2) 0.3794(5) 0.35637(19) 0.0173(6) Uani 1 1 d . . . H9A H 0.8341 0.4239 0.4255 0.021 Uiso 1 1 calc R . . H9B H 0.8287 0.4909 0.3118 0.021 Uiso 1 1 calc R . . C10 C 0.95566(19) 0.2911(4) 0.34382(18) 0.0224(5) Uani 1 1 d . . . H10A H 0.9641 0.2624 0.2729 0.027 Uiso 1 1 calc R . . H10B H 1.0123 0.3857 0.3652 0.027 Uiso 1 1 calc R . . C11 C 0.97344(19) 0.1054(4) 0.4055(2) 0.0240(5) Uani 1 1 d . . . H11A H 0.9733 0.1363 0.4770 0.029 Uiso 1 1 calc R . . H11B H 1.0456 0.0500 0.3926 0.029 Uiso 1 1 calc R . . C12 C 0.8817(2) -0.0443(5) 0.3784(2) 0.0177(6) Uani 1 1 d . . . H12A H 0.8859 -0.0843 0.3084 0.021 Uiso 1 1 calc R . . H12B H 0.8924 -0.1588 0.4209 0.021 Uiso 1 1 calc R . . N11 N 0.43884(17) -0.1837(4) 0.34537(14) 0.0111(5) Uani 1 1 d . . . N12 N 0.46352(17) -0.3034(4) 0.40813(16) 0.0103(5) Uani 1 1 d . . . N13 N 0.48608(18) -0.4224(5) 0.46858(13) 0.0157(5) Uani 1 1 d . . . N14 N 0.39430(17) 0.2223(4) 0.31193(15) 0.0123(5) Uani 1 1 d . . . N15 N 0.32294(17) 0.2164(4) 0.37208(15) 0.0160(6) Uani 1 1 d . . . N16 N 0.25292(19) 0.2120(5) 0.42815(17) 0.0287(7) Uani 1 1 d . . . 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 Cu1 0.00846(15) 0.00840(19) 0.01142(14) 0.00081(12) -0.00057(10) 0.00035(14) N1 0.0120(11) 0.0095(14) 0.0125(9) 0.0015(9) 0.0021(7) 0.0030(10) N2 0.0118(11) 0.0112(14) 0.0104(9) 0.0001(8) -0.0016(7) -0.0014(10) C1 0.0113(10) 0.0127(11) 0.0113(9) -0.0003(8) -0.0016(7) -0.0019(9) C2 0.0085(9) 0.0138(11) 0.0108(9) 0.0012(8) -0.0007(7) -0.0006(8) C3 0.0120(12) 0.0160(15) 0.0189(10) 0.0014(10) 0.0008(8) 0.0031(11) C4 0.0100(11) 0.0245(14) 0.0242(11) 0.0024(10) -0.0007(8) 0.0003(10) C5 0.0128(11) 0.0251(14) 0.0218(11) 0.0010(10) -0.0030(8) -0.0075(10) C6 0.0151(13) 0.0150(15) 0.0191(11) -0.0024(10) 0.0000(8) -0.0050(11) N3 0.0109(10) 0.0155(17) 0.0135(10) 0.0042(10) 0.0019(7) 0.0042(11) N4 0.0124(10) 0.0132(14) 0.0138(9) -0.0033(9) -0.0047(7) -0.0004(11) N5 0.0131(10) 0.0478(18) 0.0200(10) -0.0101(12) 0.0034(7) -0.0010(13) N6 0.0126(11) 0.0120(16) 0.0136(10) 0.0022(9) -0.0022(7) 0.0008(10) N7 0.0089(10) 0.0114(14) 0.0098(8) -0.0036(9) 0.0021(7) 0.0003(10) N8 0.0210(11) 0.0139(15) 0.0112(9) -0.0005(12) 0.0020(7) -0.0004(13) Cu2 0.00832(15) 0.00843(19) 0.01157(14) 0.00106(12) -0.00045(10) 0.00055(15) N9 0.0102(11) 0.0094(13) 0.0120(9) 0.0029(9) -0.0019(7) 0.0008(10) N10 0.0120(10) 0.0114(14) 0.0122(9) -0.0004(9) 0.0000(7) -0.0001(10) C7 0.0104(10) 0.0118(11) 0.0132(9) 0.0003(9) -0.0018(7) -0.0021(8) C8 0.0099(10) 0.0138(11) 0.0115(9) 0.0006(8) 0.0006(7) -0.0004(8) C9 0.0145(13) 0.0140(15) 0.0234(11) 0.0043(10) 0.0002(9) -0.0037(11) C10 0.0106(11) 0.0248(14) 0.0317(12) 0.0068(11) 0.0002(9) -0.0042(10) C11 0.0126(11) 0.0238(14) 0.0349(13) 0.0065(12) -0.0042(9) -0.0022(10) C12 0.0100(12) 0.0162(15) 0.0267(12) 0.0045(11) -0.0005(9) 0.0008(11) N11 0.0124(10) 0.0108(15) 0.0099(9) -0.0004(9) -0.0025(7) -0.0027(10) N12 0.0101(10) 0.0103(14) 0.0106(9) -0.0040(9) 0.0014(7) -0.0031(10) N13 0.0245(11) 0.0116(14) 0.0110(10) 0.0012(11) 0.0007(7) 0.0025(14) N14 0.0117(11) 0.0127(16) 0.0124(9) -0.0003(9) 0.0005(7) 0.0011(11) N15 0.0118(10) 0.0207(16) 0.0151(10) -0.0046(10) -0.0029(7) -0.0012(11) N16 0.0130(11) 0.050(2) 0.0234(11) -0.0118(12) 0.0058(8) -0.0055(12) 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 Cu1 N3 1.994(2) . ? Cu1 N2 2.011(2) . ? Cu1 N1 2.011(3) . ? Cu1 N6 2.019(3) . ? N1 C1 1.476(3) . ? N2 C2 1.487(3) . ? C1 C6 1.518(4) . ? C1 C2 1.521(3) . ? C2 C3 1.530(3) . ? C3 C4 1.536(4) . ? C4 C5 1.520(4) . ? C5 C6 1.526(3) . ? N3 N4 1.201(3) . ? N4 N5 1.155(3) . ? N6 N7 1.201(3) . ? N7 N8 1.157(3) . ? Cu2 N14 2.005(2) . ? Cu2 N10 2.017(3) . ? Cu2 N9 2.023(2) . ? Cu2 N11 2.026(2) . ? Cu2 N13 2.4524(18) 2_656 ? N9 C7 1.481(3) . ? N10 C8 1.487(3) . ? C7 C12 1.515(3) . ? C7 C8 1.519(3) . ? C8 C9 1.525(4) . ? C9 C10 1.537(3) . ? C10 C11 1.521(3) . ? C11 C12 1.533(4) . ? N11 N12 1.193(3) . ? N12 N13 1.164(3) . ? N13 Cu2 2.4524(18) 2_646 ? N14 N15 1.203(3) . ? N15 N16 1.153(3) . ?