#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051308.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_7051308 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'TakayoshiEzuhara' 'Dr. Ken Endo' 'Dr. Kenji Matsuda' 'Prof. Yasuhiro Aoyama' _chemical_formula_sum 'C18 H14 Cu N4 O7' _[local]_cod_chemical_formula_sum_orig 'C18 H14 Cu N4 O7 ' _chemical_formula_moiety 'C18 H14 Cu N4 O7 ' _chemical_formula_weight 461.88 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 11.972(2) _cell_length_b 11.775(1) _cell_length_c 13.022(2) _cell_angle_alpha 90 _cell_angle_beta 100.92(1) _cell_angle_gamma 90 _cell_volume 1802.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.702 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 0.00953(4) 0.35483(4) 0.26630(4) 0.0185(1) Uani 1.00 d . . . O(1) O -0.0909(3) 0.3016(3) 0.3609(2) 0.0284(9) Uani 1.00 d . . . O(2) O 0.0908(3) 0.3995(3) 0.1521(2) 0.0319(9) Uani 1.00 d . . . O(3) O 0.0564(5) 0.3808(4) -0.0169(3) 0.073(2) Uani 1.00 d . . . O(4) O -0.0637(4) 0.3186(4) 0.0727(3) 0.056(1) Uani 1.00 d . . . O(5) O 0.1447(3) 0.4341(3) 0.3812(3) 0.0400(10) Uani 1.00 d . . . O(6) O 0.1610(4) 0.5671(4) 0.4943(4) 0.065(1) Uani 1.00 d . . . O(7) O 0.1195(5) 0.3999(5) 0.5377(4) 0.083(2) Uani 1.00 d . . . N(1) N 0.0860(3) 0.2007(3) 0.2716(3) 0.0214(8) Uani 1.00 d . . . N(2) N 0.0803(3) 0.0011(3) 0.2580(2) 0.0197(8) Uani 1.00 d . . . N(3) N 0.0278(4) 0.3663(4) 0.0665(3) 0.040(1) Uani 1.00 d . . . N(4) N 0.1408(3) 0.4663(4) 0.4720(3) 0.036(1) Uani 1.00 d . . . C(1) C 0.0304(4) 0.1033(3) 0.2503(3) 0.0214(10) Uani 1.00 d . . . C(2) C 0.1999(3) 0.1958(4) 0.3005(3) 0.024(1) Uani 1.00 d . . . C(3) C 0.2587(4) 0.0942(4) 0.3105(3) 0.023(1) Uani 1.00 d . . . C(4) C 0.1936(3) -0.0029(4) 0.2890(3) 0.0215(10) Uani 1.00 d . . . C(5) C 0.3852(3) 0.0908(3) 0.3421(3) 0.022(1) Uani 1.00 d . . . C(6) C 0.4386(4) 0.1410(4) 0.4367(3) 0.029(1) Uani 1.00 d . . . C(7) C 0.3788(5) 0.1846(5) 0.5129(4) 0.040(1) Uani 1.00 d . . . C(8) C 0.4352(6) 0.2308(5) 0.6035(4) 0.053(2) Uani 1.00 d . . . C(9) C 0.5549(7) 0.2386(5) 0.6243(5) 0.059(2) Uani 1.00 d . . . C(10) C 0.6143(6) 0.1989(5) 0.5557(5) 0.052(2) Uani 1.00 d . . . C(11) C 0.5613(4) 0.1444(4) 0.4611(4) 0.035(1) Uani 1.00 d . . . C(12) C 0.6230(4) 0.0952(4) 0.3936(4) 0.038(1) Uani 1.00 d . . . C(13) C 0.5712(4) 0.0407(4) 0.3026(4) 0.032(1) Uani 1.00 d . . . C(14) C 0.6347(4) -0.0121(5) 0.2326(5) 0.042(2) Uani 1.00 d . . . C(15) C 0.5856(5) -0.0582(5) 0.1430(5) 0.045(2) Uani 1.00 d . . . C(16) C 0.4648(5) -0.0582(4) 0.1132(4) 0.038(1) Uani 1.00 d . . . C(17) C 0.3995(4) -0.0107(4) 0.1765(4) 0.031(1) Uani 1.00 d . . . C(18) C 0.4489(3) 0.0396(4) 0.2738(3) 0.026(1) Uani 1.00 d . . . H(1) H -0.043(5) 0.103(4) 0.232(4) 0.032(9) Uiso 1.00 calc . . . H(2) H 0.242(4) 0.272(4) 0.312(4) 0.028(9) Uiso 1.00 calc . . . H(3) H 0.230(3) -0.074(4) 0.294(3) 0.011(8) Uiso 1.00 calc . . . H(4) H 0.299(5) 0.177(5) 0.502(4) 0.044(9) Uiso 1.00 calc . . . H(5) H 0.390(4) 0.257(4) 0.659(4) 0.027(9) Uiso 1.00 calc . . . H(6) H 0.593(5) 0.268(6) 0.690(5) 0.062(8) Uiso 1.00 calc . . . H(7) H 0.686(5) 0.199(6) 0.564(5) 0.051(9) Uiso 1.00 calc . . . H(8) H 0.707(6) 0.093(6) 0.407(5) 0.064(8) Uiso 1.00 calc . . . H(9) H 0.712(5) -0.005(5) 0.248(4) 0.052(9) Uiso 1.00 calc . . . H(10) H 0.624(6) -0.091(6) 0.092(5) 0.067(8) Uiso 1.00 calc . . . H(11) H 0.428(4) -0.086(4) 0.047(4) 0.024(9) Uiso 1.00 calc . . . H(12) H 0.320(4) -0.003(4) 0.150(4) 0.026(9) Uiso 1.00 calc . . . H(13) H -0.067(5) 0.254(6) 0.400(5) 0.053(8) Uiso 1.00 calc . . . H(14) H -0.108(5) 0.353(6) 0.402(5) 0.054(8) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.0208(2) 0.0121(2) 0.0228(2) 0.0018(2) 0.0045(2) -0.0001(2) O(1) 0.034(2) 0.024(2) 0.030(2) 0.007(1) 0.012(1) 0.005(1) O(2) 0.035(2) 0.029(2) 0.031(2) 0.000(1) 0.006(1) 0.001(1) O(3) 0.128(5) 0.069(3) 0.030(2) 0.037(3) 0.036(2) 0.008(2) O(4) 0.054(3) 0.045(2) 0.060(3) -0.006(2) -0.011(2) -0.014(2) O(5) 0.029(2) 0.056(2) 0.035(2) -0.004(2) 0.006(1) -0.021(2) O(6) 0.074(3) 0.051(3) 0.073(3) 0.004(2) 0.018(2) -0.030(2) O(7) 0.104(4) 0.086(4) 0.062(3) -0.025(3) 0.023(3) 0.011(3) N(1) 0.025(2) 0.015(2) 0.025(2) 0.003(1) 0.006(1) 0.000(1) N(2) 0.022(2) 0.014(2) 0.025(2) -0.001(1) 0.007(1) -0.001(1) N(3) 0.063(3) 0.032(2) 0.025(2) 0.022(2) 0.010(2) -0.001(2) N(4) 0.030(2) 0.048(3) 0.028(2) -0.001(2) 0.003(2) -0.011(2) C(1) 0.020(2) 0.017(2) 0.028(2) 0.001(2) 0.006(2) 0.001(2) C(2) 0.024(2) 0.015(2) 0.033(2) -0.002(2) 0.007(2) -0.001(2) C(3) 0.025(2) 0.021(2) 0.023(2) 0.002(2) 0.006(2) 0.001(2) C(4) 0.022(2) 0.015(2) 0.027(2) 0.002(2) 0.004(2) 0.002(1) C(5) 0.020(2) 0.017(2) 0.027(2) 0.001(2) 0.002(2) 0.002(2) C(6) 0.036(2) 0.015(2) 0.032(2) -0.003(2) 0.000(2) 0.002(2) C(7) 0.057(3) 0.028(3) 0.034(3) -0.001(2) 0.007(2) -0.003(2) C(8) 0.093(5) 0.028(3) 0.037(3) -0.003(3) 0.011(3) -0.002(2) C(9) 0.101(5) 0.031(3) 0.033(3) -0.008(3) -0.022(3) -0.002(2) C(10) 0.056(4) 0.031(3) 0.053(3) -0.007(3) -0.027(3) 0.013(3) C(11) 0.039(2) 0.022(2) 0.037(2) -0.004(2) -0.011(2) 0.009(2) C(12) 0.024(2) 0.033(3) 0.052(3) 0.000(2) -0.006(2) 0.014(2) C(13) 0.023(2) 0.024(2) 0.049(3) 0.005(2) 0.007(2) 0.009(2) C(14) 0.024(2) 0.046(3) 0.059(3) 0.009(2) 0.014(2) 0.009(3) C(15) 0.044(3) 0.040(3) 0.057(3) 0.016(2) 0.027(3) 0.004(2) C(16) 0.052(3) 0.029(3) 0.035(3) 0.007(2) 0.013(2) -0.002(2) C(17) 0.028(2) 0.027(2) 0.038(3) -0.002(2) 0.004(2) -0.005(2) C(18) 0.023(2) 0.018(2) 0.035(2) 0.005(2) 0.005(2) 0.004(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) O(1) 1.979(3) . . yes Cu(1) O(2) 1.996(3) . . yes Cu(1) O(5) 2.194(3) . . yes Cu(1) N(1) 2.027(3) . . yes Cu(1) N(2) 2.024(3) . 2_555 yes O(1) H(13) 0.78(7) . . no O(1) H(14) 0.86(7) . . no O(2) N(3) 1.283(5) . . yes O(3) N(3) 1.211(6) . . yes O(4) N(3) 1.247(6) . . yes O(5) N(4) 1.250(5) . . yes O(6) N(4) 1.234(6) . . yes O(7) N(4) 1.222(6) . . yes N(1) C(1) 1.329(5) . . yes N(1) C(2) 1.345(5) . . yes N(2) C(1) 1.339(5) . . yes N(2) C(4) 1.341(5) . . yes C(1) H(1) 0.87(5) . . no C(2) C(3) 1.382(6) . . yes C(2) H(2) 1.03(5) . . no C(3) C(4) 1.382(6) . . yes C(3) C(5) 1.492(6) . . yes C(4) H(3) 0.94(4) . . no C(5) C(6) 1.406(6) . . yes C(5) C(18) 1.412(6) . . yes C(6) C(7) 1.425(7) . . yes C(6) C(11) 1.443(6) . . yes C(7) C(8) 1.358(8) . . yes C(7) H(4) 0.94(6) . . no C(8) C(9) 1.410(10) . . yes C(8) H(5) 1.03(4) . . no C(9) C(10) 1.328(10) . . yes C(9) H(6) 0.96(7) . . no C(10) C(11) 1.427(7) . . yes C(10) H(7) 0.84(6) . . no C(11) C(12) 1.379(8) . . yes C(12) C(13) 1.385(7) . . yes C(12) H(8) 0.99(7) . . no C(13) C(14) 1.435(7) . . yes C(13) C(18) 1.442(6) . . yes C(14) C(15) 1.320(8) . . yes C(14) H(9) 0.91(6) . . no C(15) C(16) 1.424(8) . . yes C(15) H(10) 0.96(7) . . no C(16) C(17) 1.359(7) . . yes C(16) H(11) 0.95(5) . . no C(17) C(18) 1.422(6) . . yes C(17) H(12) 0.95(5) . . no