#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300897.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_4300897 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_moiety '3/2(C22 H14 N4 O4), 2(N O3), (C H Cl3), Cd' _chemical_formula_sum 'C34 H22 Cd Cl3 N8 O12' _chemical_formula_weight 953.35 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.012(1) _cell_length_b 13.190(2) _cell_length_c 13.934(2) _cell_angle_alpha 95.099(2) _cell_angle_beta 106.142(2) _cell_angle_gamma 99.003(2) _cell_volume 1901.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.665 _diffrn_ambient_temperature 298(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 Cd1 Cd 0.51900(2) 0.68193(2) 0.34854(2) 0.0388(1) Uani 1 1 d . . . Cl1 Cl 0.5387(2) 0.6863(2) 1.0374(1) 0.1086(5) Uani 1 1 d . . . Cl2 Cl 0.3637(1) 0.6864(1) 0.8439(1) 0.0950(4) Uani 1 1 d . . . Cl3 Cl 0.3040(2) 0.5317(1) 0.9620(1) 0.1210(6) Uani 1 1 d . . . O1 O 0.1060(3) 0.9226(2) 0.6929(2) 0.0582(7) Uani 1 1 d . . . O2 O 0.0318(3) 0.5714(2) 0.6659(2) 0.0623(7) Uani 1 1 d . . . O3 O 0.0927(2) 0.9503(2) 1.1244(2) 0.0451(5) Uani 1 1 d . . . O4 O 0.0355(3) 0.5986(2) 1.1008(2) 0.0651(8) Uani 1 1 d . . . O5 O 0.5394(3) 0.1019(2) 0.2711(2) 0.0626(7) Uani 1 1 d . . . O6 O 0.2159(2) 0.1300(2) -0.0071(2) 0.0554(6) Uani 1 1 d . . . O7 O 0.6750(3) 0.6300(2) 0.4942(2) 0.0625(7) Uani 1 1 d . . . O8 O 0.6614(3) 0.7903(2) 0.5025(2) 0.0642(7) Uani 1 1 d . . . O9 O 0.8066(3) 0.7403(3) 0.6167(2) 0.0796(9) Uani 1 1 d . . . O10 O 0.3574(3) 0.7056(2) 0.1926(2) 0.0677(7) Uani 1 1 d . . . O11 O 0.4776(3) 0.8426(2) 0.2859(2) 0.0654(7) Uani 1 1 d . . . O12 O 0.3448(3) 0.8535(2) 0.1420(3) 0.080(1) Uani 1 1 d . . . N1 N 0.3624(3) 0.6952(2) 0.4286(2) 0.0406(6) Uani 1 1 d . . . N2 N 0.0752(2) 0.7452(2) 0.6554(2) 0.0367(5) Uani 1 1 d . . . N3 N 0.0587(2) 0.7751(2) 1.1355(2) 0.0352(5) Uani 1 1 d . . . N4 N -0.2970(3) 0.7124(2) 1.2977(2) 0.0414(6) Uani 1 1 d . . . N5 N 0.4504(3) 0.5056(2) 0.2926(2) 0.0411(6) Uani 1 1 d . . . N6 N 0.3618(3) 0.1265(2) 0.1474(2) 0.0457(6) Uani 1 1 d . . . N7 N 0.7158(3) 0.7198(3) 0.5388(2) 0.0514(7) Uani 1 1 d . . . N8 N 0.3926(3) 0.8021(2) 0.2056(2) 0.0512(7) Uani 1 1 d . . . C1 C 0.3544(3) 0.7885(3) 0.4708(3) 0.0470(7) Uani 1 1 d . . . C2 C 0.2579(3) 0.8057(3) 0.5114(3) 0.0463(7) Uani 1 1 d . . . C3 C 0.1631(3) 0.7227(2) 0.5106(2) 0.0381(6) Uani 1 1 d . . . C4 C 0.1729(3) 0.6261(3) 0.4698(2) 0.0448(7) Uani 1 1 d . . . C5 C 0.2717(3) 0.6154(2) 0.4299(2) 0.0445(7) Uani 1 1 d . . . C6 C 0.0498(3) 0.7382(3) 0.5464(2) 0.0436(7) Uani 1 1 d . . . C7 C 0.0884(3) 0.8383(2) 0.7175(2) 0.0368(6) Uani 1 1 d . . . C8 C 0.0758(3) 0.8095(2) 0.8152(2) 0.0327(6) Uani 1 1 d . . . C9 C 0.0829(3) 0.8721(2) 0.9023(2) 0.0330(6) Uani 1 1 d . . . C10 C 0.0699(3) 0.8198(2) 0.9823(2) 0.0310(5) Uani 1 1 d . . . C11 C 0.0511(3) 0.7124(2) 0.9745(2) 0.0362(6) Uani 1 1 d . . . C12 C 0.0405(3) 0.6498(2) 0.8869(2) 0.0419(7) Uani 1 1 d . . . C13 C 0.0547(3) 0.7019(2) 0.8077(2) 0.0369(6) Uani 1 1 d . . . C14 C 0.0508(3) 0.6600(2) 0.7036(2) 0.0403(7) Uani 1 1 d . . . C15 C 0.0759(3) 0.8619(2) 1.0868(2) 0.0334(6) Uani 1 1 d . . . C16 C 0.0463(3) 0.6833(2) 1.0746(2) 0.0422(7) Uani 1 1 d . . . C17 C 0.0702(3) 0.7798(2) 1.2430(2) 0.0394(6) Uani 1 1 d . . . C18 C -0.0580(3) 0.7551(2) 1.2620(2) 0.0361(6) Uani 1 1 d . . . C19 C -0.1244(4) 0.8324(3) 1.2753(3) 0.0534(9) Uani 1 1 d . . . C20 C -0.2409(4) 0.8089(3) 1.2938(3) 0.0558(9) Uani 1 1 d . . . C21 C -0.2306(3) 0.6380(2) 1.2857(3) 0.0481(8) Uani 1 1 d . . . C22 C -0.1136(3) 0.6561(2) 1.2683(3) 0.0447(7) Uani 1 1 d . . . C23 C 0.5050(3) 0.4361(2) 0.3444(2) 0.0470(7) Uani 1 1 d . . . C24 C 0.4615(4) 0.3317(3) 0.3199(3) 0.0499(8) Uani 1 1 d . . . C25 C 0.3542(3) 0.2937(2) 0.2378(2) 0.0418(7) Uani 1 1 d . . . C26 C 0.3019(4) 0.3650(3) 0.1819(3) 0.0571(9) Uani 1 1 d . . . C27 C 0.3485(4) 0.4686(3) 0.2122(3) 0.0545(9) Uani 1 1 d . . . C28 C 0.2994(4) 0.1780(3) 0.2125(3) 0.0533(9) Uani 1 1 d . . . C29 C 0.4764(3) 0.0907(2) 0.1842(2) 0.0456(7) Uani 1 1 d . . . C30 C 0.5011(3) 0.0399(2) 0.0930(2) 0.0391(6) Uani 1 1 d . . . C31 C 0.6017(3) -0.0086(2) 0.0879(2) 0.0423(7) Uani 1 1 d . . . C32 C 0.4030(3) 0.0489(2) 0.0091(2) 0.0405(6) Uani 1 1 d . . . C33 C 0.3120(3) 0.1051(2) 0.0428(3) 0.0426(7) Uani 1 1 d . . . C34 C 0.3793(5) 0.6591(4) 0.9669(4) 0.0739(12) Uani 1 1 d . . . H1 H 0.4180 0.8448 0.4727 0.056 Uiso 1 1 calc R . . H2 H 0.2562 0.8721 0.5390 0.056 Uiso 1 1 calc R . . H4 H 0.1125 0.5682 0.4694 0.054 Uiso 1 1 calc R . . H5 H 0.2757 0.5495 0.4024 0.053 Uiso 1 1 calc R . . H6a H 0.0229 0.8012 0.5249 0.052 Uiso 1 1 calc R . . H6b H -0.0211 0.6809 0.5143 0.052 Uiso 1 1 calc R . . H9 H 0.0954 0.9440 0.9071 0.040 Uiso 1 1 calc R . . H12 H 0.0250 0.5778 0.8815 0.050 Uiso 1 1 calc R . . H17a H 0.1134 0.8488 1.2770 0.047 Uiso 1 1 calc R . . H17b H 0.1229 0.7312 1.2716 0.047 Uiso 1 1 calc R . . H19 H -0.0905 0.9007 1.2717 0.064 Uiso 1 1 calc R . . H20 H -0.2831 0.8628 1.3042 0.067 Uiso 1 1 calc R . . H21 H -0.2661 0.5702 1.2894 0.058 Uiso 1 1 calc R . . H22 H -0.0715 0.6014 1.2608 0.054 Uiso 1 1 calc R . . H23 H 0.5766 0.4600 0.4002 0.056 Uiso 1 1 calc R . . H24 H 0.5037 0.2863 0.3582 0.060 Uiso 1 1 calc R . . H26 H 0.2341 0.3429 0.1230 0.068 Uiso 1 1 calc R . . H27 H 0.3076 0.5154 0.1752 0.065 Uiso 1 1 calc R . . H28a H 0.3114 0.1474 0.2744 0.064 Uiso 1 1 calc R . . H28b H 0.2077 0.1674 0.1787 0.064 Uiso 1 1 calc R . . H31 H 0.6675 -0.0141 0.1448 0.051 Uiso 1 1 calc R . . H34 H 0.3339 0.7047 0.9976 0.089 Uiso 1 1 calc R . . 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 Cd1 0.0388(1) 0.0409(1) 0.0403(1) 0.0053(1) 0.0164(1) 0.0098(1) Cl1 0.0819(9) 0.137(1) 0.097(1) 0.0112(9) 0.0095(7) 0.0231(9) Cl2 0.0741(7) 0.131(1) 0.0837(8) 0.0288(8) 0.0326(6) 0.0070(8) Cl3 0.157(2) 0.0822(9) 0.115(1) 0.0212(9) 0.039(1) -0.002(1) O1 0.097(2) 0.041(1) 0.048(1) 0.015(1) 0.033(1) 0.018(1) O2 0.101(2) 0.039(1) 0.045(1) -0.007(1) 0.025(1) 0.006(1) O3 0.058(1) 0.037(1) 0.042(1) 0.000(1) 0.018(1) 0.014(1) O4 0.114(2) 0.034(1) 0.053(1) 0.011(1) 0.040(2) -0.001(1) O5 0.083(2) 0.061(2) 0.040(1) -0.006(1) 0.013(1) 0.018(1) O6 0.044(1) 0.055(1) 0.064(2) -0.004(1) 0.013(1) 0.013(1) O7 0.074(2) 0.062(2) 0.051(2) 0.007(1) 0.018(1) 0.013(1) O8 0.059(2) 0.064(2) 0.066(2) -0.005(1) 0.018(1) 0.012(1) O9 0.044(2) 0.131(3) 0.053(2) -0.014(2) 0.008(1) 0.012(2) O10 0.084(2) 0.052(2) 0.064(2) 0.016(1) 0.016(2) 0.011(1) O11 0.060(2) 0.054(2) 0.080(2) 0.013(1) 0.017(2) 0.010(1) O12 0.056(2) 0.080(2) 0.107(2) 0.058(2) 0.014(2) 0.015(1) N1 0.043(1) 0.044(1) 0.038(1) 0.004(1) 0.016(1) 0.013(1) N2 0.041(1) 0.041(1) 0.031(1) 0.003(1) 0.016(1) 0.009(1) N3 0.040(1) 0.036(1) 0.032(1) 0.004(1) 0.017(1) 0.003(1) N4 0.045(1) 0.040(1) 0.045(1) 0.009(1) 0.022(1) 0.008(1) N5 0.047(1) 0.038(1) 0.039(1) 0.005(1) 0.014(1) 0.010(1) N6 0.050(2) 0.039(1) 0.049(2) -0.007(1) 0.021(1) 0.005(1) N7 0.035(1) 0.078(2) 0.040(2) -0.005(1) 0.016(1) 0.006(1) N8 0.040(2) 0.057(2) 0.067(2) 0.026(2) 0.023(1) 0.015(1) C1 0.046(2) 0.042(2) 0.053(2) 0.000(1) 0.021(2) 0.002(1) C2 0.052(2) 0.040(2) 0.049(2) -0.001(1) 0.020(2) 0.011(1) C3 0.041(2) 0.049(2) 0.026(1) 0.005(1) 0.011(1) 0.012(1) C4 0.049(2) 0.043(2) 0.044(2) 0.003(1) 0.020(1) 0.003(1) C5 0.053(2) 0.040(2) 0.045(2) 0.002(1) 0.022(1) 0.010(1) C6 0.044(2) 0.060(2) 0.030(1) 0.004(1) 0.015(1) 0.014(1) C7 0.044(2) 0.038(2) 0.032(1) 0.006(1) 0.015(1) 0.009(1) C8 0.035(1) 0.032(1) 0.034(1) 0.006(1) 0.014(1) 0.007(1) C9 0.038(1) 0.029(1) 0.035(1) 0.002(1) 0.014(1) 0.008(1) C10 0.032(1) 0.031(1) 0.032(1) 0.002(1) 0.012(1) 0.006(1) C11 0.044(2) 0.031(1) 0.035(1) 0.004(1) 0.017(1) 0.001(1) C12 0.061(2) 0.025(1) 0.040(2) 0.002(1) 0.021(1) 0.000(1) C13 0.046(1) 0.031(1) 0.034(1) -0.001(1) 0.015(1) 0.003(1) C14 0.051(2) 0.035(2) 0.035(2) -0.001(1) 0.015(1) 0.006(1) C15 0.033(1) 0.036(1) 0.034(1) 0.004(1) 0.013(1) 0.008(1) C16 0.053(2) 0.035(2) 0.041(2) 0.003(1) 0.023(1) -0.001(1) C17 0.041(2) 0.048(2) 0.030(1) 0.004(1) 0.013(1) 0.004(1) C18 0.043(2) 0.041(2) 0.027(1) 0.007(1) 0.014(1) 0.009(1) C19 0.061(2) 0.036(2) 0.075(2) 0.016(2) 0.036(2) 0.011(2) C20 0.062(2) 0.041(2) 0.083(3) 0.019(2) 0.043(2) 0.020(2) C21 0.056(2) 0.036(2) 0.061(2) 0.007(1) 0.032(2) 0.006(1) C22 0.052(2) 0.038(2) 0.054(2) 0.009(1) 0.027(2) 0.013(1) C23 0.054(2) 0.043(2) 0.037(2) 0.001(1) 0.004(1) 0.008(1) C24 0.068(2) 0.037(2) 0.044(2) 0.005(1) 0.014(2) 0.014(2) C25 0.045(2) 0.039(2) 0.046(2) -0.004(1) 0.026(1) 0.005(1) C26 0.049(2) 0.054(2) 0.055(2) -0.008(2) 0.000(2) 0.009(2) C27 0.055(2) 0.047(2) 0.055(2) 0.007(2) 0.003(2) 0.016(2) C28 0.057(2) 0.041(2) 0.065(2) -0.010(2) 0.034(2) 0.001(2) C29 0.057(2) 0.034(2) 0.043(2) -0.004(1) 0.016(2) 0.004(1) C30 0.044(2) 0.032(1) 0.039(2) -0.003(1) 0.013(1) 0.004(1) C31 0.048(2) 0.038(2) 0.037(2) 0.000(1) 0.008(1) 0.006(1) C32 0.043(2) 0.031(1) 0.046(2) -0.001(1) 0.013(1) 0.006(1) C33 0.042(2) 0.035(2) 0.050(2) -0.003(1) 0.017(1) 0.002(1) C34 0.069(3) 0.075(3) 0.077(3) 0.002(2) 0.025(2) 0.009(2) 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 Cd1 N1 2.319(3) . yes Cd1 N4 2.316(3) 1_654 yes Cd1 N5 2.321(3) . yes Cd1 O7 2.493(3) . yes Cd1 O8 2.447(3) . yes Cd1 O10 2.476(3) . yes Cd1 O11 2.423(3) . yes Cl1 C34 1.720(5) . no Cl2 C34 1.750(5) . no Cl3 C34 1.740(5) . no O1 C7 1.195(4) . no O2 C14 1.198(4) . no O3 C15 1.199(3) . no O4 C16 1.204(4) . no O5 C29 1.199(4) . no O6 C33 1.205(4) . no O7 N7 1.241(4) . no O8 N7 1.253(4) . no O9 N7 1.229(4) . no O10 N8 1.253(4) . no O11 N8 1.252(4) . no O12 N8 1.217(4) . no N1 C5 1.338(4) . no N1 C1 1.343(4) . no N2 C14 1.388(4) . no N2 C7 1.401(4) . no N2 C6 1.457(4) . no N3 C16 1.380(4) . no N3 C15 1.396(4) . no N3 C17 1.464(4) . no N4 C20 1.337(4) . no N4 C21 1.338(4) . no N5 C23 1.331(4) . no N5 C27 1.336(4) . no N6 C33 1.392(4) . no N6 C29 1.396(5) . no N6 C28 1.463(4) . no C1 C2 1.374(5) . no C2 C3 1.387(5) . no C3 C4 1.380(4) . no C3 C6 1.502(4) . no C4 C5 1.372(5) . no C7 C8 1.483(4) . no C8 C9 1.382(4) . no C8 C13 1.392(4) . no C9 C10 1.391(4) . no C10 C11 1.390(4) . no C10 C15 1.492(4) . no C11 C12 1.377(4) . no C11 C16 1.491(4) . no C12 C13 1.383(4) . no C13 C14 1.492(4) . no C17 C18 1.499(4) . no C18 C19 1.373(4) . no C18 C22 1.374(4) . no C19 C20 1.373(5) . no C21 C22 1.364(5) . no C23 C24 1.364(5) . no C24 C25 1.385(5) . no C25 C26 1.369(5) . no C25 C28 1.521(4) . no C26 C27 1.365(5) . no C29 C30 1.495(4) . no C30 C31 1.378(4) . no C30 C32 1.383(4) . no C31 C32 1.392(4) 2_655 no C32 C31 1.392(4) 2_655 no C32 C33 1.486(4) . no C1 H1 0.93 . no C2 H2 0.93 . no C4 H4 0.93 . no C5 H5 0.93 . no C6 H6a 0.97 . no C6 H6b 0.97 . no C9 H9 0.93 . no C12 H12 0.93 . no C17 H17a 0.97 . no C17 H17b 0.97 . no C19 H19 0.93 . no C20 H20 0.93 . no C21 H21 0.93 . no C22 H22 0.93 . no C23 H23 0.93 . no C24 H24 0.93 . no C26 H26 0.93 . no C27 H27 0.93 . no C28 H28a 0.97 . no C28 H28b 0.97 . no C31 H31 0.93 . no C34 H34 0.98 . no _cod_database_code 4300897