#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7100338.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_7100338 _journal_name_full 'Chemical Communications' _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Jarrod F. Eubank' 'Rosa D. Walsh' 'Mohamed Eddaoudi' _publ_section_title ; Terminal co-ligand directed synthesis of a neutral, non-interpenetrated (10,3)-a metal-organic framework ; _chemical_formula_sum 'C17 H13 Cu N3 O4' _chemical_formula_weight 386.84 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0877(10) _cell_length_b 11.5960(11) _cell_length_c 14.6823(14) _cell_angle_alpha 90.00 _cell_angle_beta 93.690(2) _cell_angle_gamma 90.00 _cell_volume 1713.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.499 _diffrn_ambient_temperature 173(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 Cu1 Cu 0.01700(4) 0.82837(3) 0.22667(3) 0.01617(12) Uani 1 1 d . . . O1 O -0.1801(2) 0.83754(17) 0.24170(15) 0.0194(5) Uani 1 1 d . . . O2 O 0.1885(2) 0.90451(17) 0.21827(15) 0.0201(5) Uani 1 1 d . . . O3 O -0.1205(2) 1.02128(18) 0.25913(17) 0.0267(6) Uani 1 1 d . . . O4 O 0.3248(2) 0.75352(17) 0.20490(16) 0.0238(5) Uani 1 1 d . . . N1 N 0.0465(3) 0.8277(2) 0.36585(18) 0.0220(6) Uani 1 1 d . . . N2 N -0.0129(3) 0.8316(2) 0.08856(18) 0.0196(6) Uani 1 1 d . . . N3 N 0.0059(3) 0.6300(2) 0.22393(18) 0.0193(6) Uani 1 1 d . . . C1 C 0.3019(3) 0.8558(3) 0.2188(2) 0.0151(6) Uani 1 1 d . . . C2 C 0.1267(4) 0.9032(3) 0.4106(2) 0.0336(9) Uani 1 1 d . . . H2 H 0.1773 0.9547 0.3764 0.040 Uiso 1 1 calc R . . C3 C 0.1390(5) 0.9092(4) 0.5051(3) 0.0469(12) Uani 1 1 d . . . H3 H 0.1987 0.9627 0.5347 0.056 Uiso 1 1 calc R . . C4 C 0.0646(5) 0.8374(3) 0.5555(3) 0.0452(11) Uani 1 1 d . . . H4 H 0.0702 0.8416 0.6202 0.054 Uiso 1 1 calc R . . C5 C -0.0178(5) 0.7596(4) 0.5105(3) 0.0458(11) Uani 1 1 d . . . H5 H -0.0702 0.7081 0.5435 0.055 Uiso 1 1 calc R . . C6 C -0.0235(4) 0.7575(3) 0.4165(2) 0.0351(9) Uani 1 1 d . . . H6 H -0.0807 0.7028 0.3859 0.042 Uiso 1 1 calc R . . C7 C -0.2053(3) 0.9450(3) 0.2541(2) 0.0178(7) Uani 1 1 d . . . C8 C -0.1187(3) 0.5899(2) 0.2224(2) 0.0183(7) Uani 1 1 d . . . H8 H -0.1892 0.6424 0.2080 0.022 Uiso 1 1 calc R . . C9 C -0.1510(3) 0.4764(2) 0.2405(2) 0.0154(6) Uani 1 1 d . . . C10 C -0.0477(3) 0.3986(3) 0.2593(2) 0.0180(7) Uani 1 1 d . . . H10 H -0.0660 0.3198 0.2711 0.022 Uiso 1 1 calc R . . C11 C 0.0823(3) 0.4378(2) 0.2608(2) 0.0160(7) Uani 1 1 d . . . C12 C 0.1038(3) 0.5545(2) 0.2429(2) 0.0172(7) Uani 1 1 d . . . H12 H 0.1928 0.5816 0.2444 0.021 Uiso 1 1 calc R . . C13 C -0.1169(4) 0.8818(3) 0.0434(3) 0.0324(9) Uani 1 1 d . . . H13 H -0.1852 0.9138 0.0772 0.039 Uiso 1 1 calc R . . C14 C -0.1283(4) 0.8886(3) -0.0508(3) 0.0403(10) Uani 1 1 d . . . H14 H -0.2033 0.9254 -0.0805 0.048 Uiso 1 1 calc R . . C15 C -0.0326(4) 0.8429(3) -0.1012(3) 0.0385(10) Uani 1 1 d . . . H15 H -0.0394 0.8478 -0.1660 0.046 Uiso 1 1 calc R . . C16 C 0.0745(4) 0.7891(4) -0.0559(3) 0.0408(10) Uani 1 1 d . . . H16 H 0.1429 0.7556 -0.0887 0.049 Uiso 1 1 calc R . . C17 C 0.0797(4) 0.7854(3) 0.0384(2) 0.0305(8) Uani 1 1 d . . . H17 H 0.1532 0.7478 0.0694 0.037 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 Cu1 0.0088(2) 0.0199(2) 0.0198(2) 0.00038(15) 0.00113(16) -0.00132(15) O1 0.0088(12) 0.0174(11) 0.0322(14) -0.0022(9) 0.0022(10) 0.0029(8) O2 0.0078(12) 0.0233(11) 0.0288(13) -0.0002(9) -0.0008(10) -0.0015(9) O3 0.0106(13) 0.0220(12) 0.0474(16) -0.0054(11) 0.0020(11) -0.0031(9) O4 0.0163(13) 0.0176(11) 0.0374(15) -0.0041(10) -0.0002(11) -0.0023(9) N1 0.0187(16) 0.0289(14) 0.0186(15) 0.0023(11) 0.0029(12) 0.0017(12) N2 0.0187(16) 0.0197(13) 0.0196(15) 0.0003(11) -0.0043(12) -0.0020(11) N3 0.0136(15) 0.0175(12) 0.0270(16) 0.0025(11) 0.0031(12) 0.0000(11) C1 0.0097(17) 0.0222(15) 0.0132(16) 0.0010(11) -0.0012(12) -0.0021(12) C2 0.035(2) 0.037(2) 0.028(2) -0.0040(16) -0.0014(18) -0.0071(17) C3 0.062(3) 0.051(3) 0.026(2) -0.0109(18) -0.007(2) -0.011(2) C4 0.068(3) 0.047(2) 0.019(2) -0.0004(17) -0.002(2) 0.005(2) C5 0.063(3) 0.050(3) 0.025(2) 0.0066(18) 0.012(2) -0.010(2) C6 0.037(3) 0.045(2) 0.024(2) 0.0004(16) 0.0034(18) -0.0129(18) C7 0.0117(17) 0.0205(15) 0.0213(18) 0.0002(12) 0.0024(13) 0.0018(12) C8 0.0110(17) 0.0174(14) 0.0264(19) 0.0017(13) -0.0003(14) 0.0040(12) C9 0.0117(17) 0.0165(14) 0.0182(16) 0.0003(12) 0.0019(13) -0.0008(12) C10 0.0163(18) 0.0146(14) 0.0234(18) -0.0004(12) 0.0029(14) 0.0014(12) C11 0.0127(17) 0.0195(15) 0.0162(16) -0.0025(12) 0.0027(13) 0.0022(12) C12 0.0115(17) 0.0200(15) 0.0201(17) -0.0010(12) 0.0004(13) -0.0012(12) C13 0.028(2) 0.038(2) 0.031(2) 0.0001(16) -0.0042(18) 0.0054(17) C14 0.045(3) 0.045(2) 0.029(2) 0.0064(18) -0.010(2) 0.001(2) C15 0.050(3) 0.047(2) 0.0179(19) -0.0014(16) -0.0047(19) -0.015(2) C16 0.038(3) 0.059(3) 0.027(2) -0.0118(19) 0.0072(19) -0.006(2) C17 0.027(2) 0.038(2) 0.027(2) -0.0057(16) 0.0009(17) 0.0002(17) 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 O2 1.953(2) . ? Cu1 O1 2.017(2) . ? Cu1 N2 2.031(3) . ? Cu1 N1 2.046(3) . ? Cu1 N3 2.303(3) . ? O1 C7 1.287(3) . ? O2 C1 1.275(3) . ? O3 C7 1.229(4) . ? O4 C1 1.228(3) . ? N1 C2 1.335(4) . ? N1 C6 1.336(4) . ? N2 C13 1.337(4) . ? N2 C17 1.338(4) . ? N3 C12 1.336(4) . ? N3 C8 1.339(4) . ? C1 C11 1.521(4) 2 ? C2 C3 1.387(5) . ? C3 C4 1.369(6) . ? C4 C5 1.368(5) . ? C5 C6 1.378(5) . ? C7 C9 1.502(4) 2_455 ? C8 C9 1.385(4) . ? C9 C10 1.393(4) . ? C9 C7 1.502(4) 2_445 ? C10 C11 1.386(4) . ? C11 C12 1.398(4) . ? C11 C1 1.521(4) 2_545 ? C13 C14 1.383(5) . ? C14 C15 1.361(6) . ? C15 C16 1.380(5) . ? C16 C17 1.384(5) . ? _cod_database_code 7100338