#------------------------------------------------------------------------------ #$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060416.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_4060416 _journal_name_full Organometallics _journal_year 2005 _chemical_formula_moiety 'C20 H18 N8' _chemical_formula_sum 'C20 H18 N8' _chemical_formula_weight 370.42 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.7010(10) _cell_angle_beta 87.7550(10) _cell_angle_gamma 75.0270(10) _cell_formula_units_Z 2 _cell_length_a 7.7574(5) _cell_length_b 11.1751(8) _cell_length_c 11.6014(8) _cell_measurement_temperature 150(1) _cell_volume 896.97(11) _diffrn_ambient_temperature 150(1) _exptl_crystal_density_diffrn 1.372 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4060416 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 C1 C -0.00590(14) 0.41910(11) 0.36009(10) 0.0205(2) Uani 1 1 d . . . H1 H -0.0405 0.4882 0.3978 0.016(3) Uiso 1 1 calc R . . C2 C 0.21016(15) 0.81305(11) 0.08489(10) 0.0212(2) Uani 1 1 d . . . H2 H 0.1135 0.8737 0.0186 0.022(3) Uiso 1 1 calc R . . C3 C 0.08056(15) 0.48267(11) 0.24036(10) 0.0208(2) Uani 1 1 d . . . C4 C 0.10413(14) 0.60903(11) 0.21811(10) 0.0204(2) Uani 1 1 d . . . H4 H 0.0573 0.6532 0.2726 0.020(3) Uiso 1 1 calc R . . C5 C 0.19574(15) 0.67094(11) 0.11669(10) 0.0213(2) Uani 1 1 d . . . C6 C 0.26242(16) 0.60559(12) 0.03735(11) 0.0266(3) Uani 1 1 d . . . H6 H 0.3271 0.6461 -0.0312 0.029(4) Uiso 1 1 calc R . . C7 C 0.23526(18) 0.48168(13) 0.05745(12) 0.0298(3) Uani 1 1 d . . . H7 H 0.2792 0.4388 0.0014 0.033(4) Uiso 1 1 calc R . . C8 C 0.14435(17) 0.41949(12) 0.15874(11) 0.0262(3) Uani 1 1 d . . . H8 H 0.1260 0.3345 0.1721 0.026(3) Uiso 1 1 calc R . . C11 C 0.20543(17) 0.18311(12) 0.44961(12) 0.0276(3) Uani 1 1 d . . . H11 H 0.1908 0.1513 0.3864 0.044(4) Uiso 1 1 calc R . . C12 C 0.31662(17) 0.11516(12) 0.55596(12) 0.0300(3) Uani 1 1 d . . . H12 H 0.3943 0.0273 0.5819 0.040(4) Uiso 1 1 calc R . . C13 C 0.29104(16) 0.20293(12) 0.61785(11) 0.0284(3) Uani 1 1 d . . . H13 H 0.3511 0.1828 0.6954 0.033(4) Uiso 1 1 calc R . . C21 C -0.33257(16) 0.44017(12) 0.37344(13) 0.0313(3) Uani 1 1 d . . . H21 H -0.3608 0.5066 0.4084 0.039(4) Uiso 1 1 calc R . . C22 C -0.44920(18) 0.38112(14) 0.34436(14) 0.0369(3) Uani 1 1 d . . . H22 H -0.5741 0.3975 0.3546 0.049(5) Uiso 1 1 calc R . . C23 C -0.34426(18) 0.29170(14) 0.29637(12) 0.0320(3) Uani 1 1 d . . . H23 H -0.3896 0.2358 0.2678 0.042(4) Uiso 1 1 calc R . . C31 C 0.26583(16) 0.80000(12) 0.30341(11) 0.0261(3) Uani 1 1 d . . . H31 H 0.3610 0.7205 0.3338 0.035(4) Uiso 1 1 calc R . . C32 C 0.19054(17) 0.87958(13) 0.36712(11) 0.0285(3) Uani 1 1 d . . . H32 H 0.2216 0.8672 0.4500 0.037(4) Uiso 1 1 calc R . . C33 C 0.05791(17) 0.98304(13) 0.28325(12) 0.0285(3) Uani 1 1 d . . . H33 H -0.0178 1.0542 0.3018 0.037(4) Uiso 1 1 calc R . . C41 C 0.39980(17) 0.91298(12) -0.08597(11) 0.0262(3) Uani 1 1 d . . . H41 H 0.3076 0.9696 -0.1490 0.038(4) Uiso 1 1 calc R . . C42 C 0.57977(18) 0.89746(13) -0.09649(12) 0.0306(3) Uani 1 1 d . . . H42 H 0.6387 0.9401 -0.1677 0.041(4) Uiso 1 1 calc R . . C43 C 0.65794(17) 0.80528(13) 0.02041(13) 0.0305(3) Uani 1 1 d . . . H43 H 0.7831 0.7756 0.0412 0.037(4) Uiso 1 1 calc R . . N11 N 0.17235(14) 0.31829(10) 0.55505(9) 0.0253(2) Uani 1 1 d . . . N12 N 0.12053(12) 0.30399(9) 0.45184(9) 0.0211(2) Uani 1 1 d . . . N21 N -0.17302(15) 0.29339(11) 0.29503(10) 0.0297(3) Uani 1 1 d . . . N22 N -0.16989(13) 0.38602(9) 0.34292(9) 0.0223(2) Uani 1 1 d . . . N31 N 0.05013(13) 0.97005(10) 0.17446(10) 0.0254(2) Uani 1 1 d . . . N32 N 0.17911(13) 0.85596(9) 0.18907(9) 0.0216(2) Uani 1 1 d . . . N41 N 0.53652(14) 0.76379(10) 0.09940(10) 0.0282(2) Uani 1 1 d . . . N42 N 0.37874(13) 0.83193(9) 0.03181(9) 0.0225(2) 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 C1 0.0196(5) 0.0200(5) 0.0227(5) -0.0083(4) 0.0018(4) -0.0066(4) C2 0.0208(5) 0.0216(5) 0.0198(5) -0.0060(4) 0.0014(4) -0.0061(4) C3 0.0180(5) 0.0233(5) 0.0213(5) -0.0078(4) 0.0004(4) -0.0065(4) C4 0.0185(5) 0.0218(5) 0.0208(5) -0.0085(4) 0.0009(4) -0.0044(4) C5 0.0197(5) 0.0215(5) 0.0211(5) -0.0059(4) -0.0007(4) -0.0061(4) C6 0.0299(6) 0.0303(6) 0.0222(6) -0.0102(5) 0.0068(5) -0.0129(5) C7 0.0363(7) 0.0333(7) 0.0284(6) -0.0187(5) 0.0102(5) -0.0144(5) C8 0.0307(6) 0.0253(6) 0.0276(6) -0.0125(5) 0.0044(5) -0.0125(5) C11 0.0310(6) 0.0227(6) 0.0308(6) -0.0125(5) 0.0032(5) -0.0065(5) C12 0.0272(6) 0.0236(6) 0.0327(7) -0.0062(5) 0.0028(5) -0.0026(5) C13 0.0262(6) 0.0301(6) 0.0247(6) -0.0058(5) -0.0009(5) -0.0069(5) C21 0.0218(6) 0.0259(6) 0.0416(7) -0.0092(5) 0.0028(5) -0.0046(5) C22 0.0222(6) 0.0358(7) 0.0463(8) -0.0069(6) -0.0019(5) -0.0102(5) C23 0.0347(7) 0.0381(7) 0.0256(6) -0.0063(5) -0.0027(5) -0.0217(6) C31 0.0286(6) 0.0240(6) 0.0229(6) -0.0045(5) -0.0013(5) -0.0085(5) C32 0.0340(7) 0.0321(6) 0.0232(6) -0.0105(5) 0.0036(5) -0.0151(5) C33 0.0280(6) 0.0307(6) 0.0319(6) -0.0165(5) 0.0072(5) -0.0099(5) C41 0.0325(6) 0.0232(6) 0.0234(6) -0.0071(5) 0.0057(5) -0.0118(5) C42 0.0336(7) 0.0315(6) 0.0341(7) -0.0160(5) 0.0139(5) -0.0172(5) C43 0.0223(6) 0.0315(6) 0.0440(7) -0.0200(6) 0.0062(5) -0.0096(5) N11 0.0271(5) 0.0279(5) 0.0220(5) -0.0099(4) 0.0009(4) -0.0086(4) N12 0.0214(5) 0.0212(5) 0.0216(5) -0.0083(4) 0.0023(4) -0.0070(4) N21 0.0338(6) 0.0354(6) 0.0291(5) -0.0166(5) 0.0056(4) -0.0182(5) N22 0.0211(5) 0.0228(5) 0.0234(5) -0.0075(4) 0.0022(4) -0.0087(4) N31 0.0226(5) 0.0231(5) 0.0297(5) -0.0101(4) 0.0021(4) -0.0047(4) N32 0.0229(5) 0.0191(4) 0.0217(5) -0.0060(4) 0.0017(4) -0.0063(4) N41 0.0227(5) 0.0271(5) 0.0329(6) -0.0098(4) -0.0007(4) -0.0056(4) N42 0.0220(5) 0.0207(5) 0.0238(5) -0.0066(4) 0.0023(4) -0.0071(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 C1 N22 1.4538(14) . ? C1 N12 1.4630(14) . ? C1 C3 1.5192(15) . ? C1 H1 1.0000 . ? C2 N32 1.4512(15) . ? C2 N42 1.4543(14) . ? C2 C5 1.5214(15) . ? C2 H2 1.0000 . ? C3 C8 1.3893(16) . ? C3 C4 1.3954(16) . ? C4 C5 1.3925(15) . ? C4 H4 0.9500 . ? C5 C6 1.3877(16) . ? C6 C7 1.3850(17) . ? C6 H6 0.9500 . ? C7 C8 1.3892(17) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C11 N12 1.3508(15) . ? C11 C12 1.3700(18) . ? C11 H11 0.9500 . ? C12 C13 1.3927(18) . ? C12 H12 0.9500 . ? C13 N11 1.3292(16) . ? C13 H13 0.9500 . ? C21 N22 1.3480(16) . ? C21 C22 1.3671(19) . ? C21 H21 0.9500 . ? C22 C23 1.392(2) . ? C22 H22 0.9500 . ? C23 N21 1.3328(17) . ? C23 H23 0.9500 . ? C31 N32 1.3514(15) . ? C31 C32 1.3693(18) . ? C31 H31 0.9500 . ? C32 C33 1.3972(18) . ? C32 H32 0.9500 . ? C33 N31 1.3294(16) . ? C33 H33 0.9500 . ? C41 N42 1.3542(15) . ? C41 C42 1.3681(18) . ? C41 H41 0.9500 . ? C42 C43 1.3963(19) . ? C42 H42 0.9500 . ? C43 N41 1.3332(16) . ? C43 H43 0.9500 . ? N11 N12 1.3553(13) . ? N21 N22 1.3533(14) . ? N31 N32 1.3584(14) . ? N41 N42 1.3540(14) . ?