#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006352.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_2006352 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1049 _journal_page_last 1051 _publ_section_title ; trans-Diaquabis(N,N-diethylnicotinamide-N^1^)bis(4-nitrobenzoato-O)copper(II) ; loop_ _publ_author_name 'H\"okelek*, Tuncer' 'Budak, K\?ivan\,c' 'Necefo\(glu, Hacali' _chemical_formula_moiety 'C34 H40 Cu N6 O12' _chemical_formula_sum 'C34 H40 Cu N6 O12' _chemical_formula_weight 788.269 _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 7.40830(10) _cell_length_b 8.51720(10) _cell_length_c 14.94250(10) _cell_angle_alpha 87.420(10) _cell_angle_beta 78.710(10) _cell_angle_gamma 77.570(10) _cell_volume 902.89(5) _cell_formula_units_Z 1 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.4497 _refine_ls_R_factor_obs .0560 _refine_ls_wR_factor_obs .0479 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu 1 0 1 O1 1.1148(3) .0312(2) 1.10370(10) O2 .8672(3) .0803(4) 1.2185(2) O3 .6283(3) .5969(3) .8809(2) O4 1.4590(4) -.1777(4) 1.5197(2) O5 1.6993(4) -.2044(4) 1.4113(2) O6 .6792(3) .1321(3) 1.0785(2) N1 1.0471(3) .2125(3) .9460(2) N2 .7960(4) .5731(3) .7368(2) N3 1.5307(4) -.1715(4) 1.4397(2) C1 1.0375(4) .0380(4) 1.1873(2) C2 1.1691(4) -.0166(3) 1.2534(2) C3 1.3623(4) -.0443(4) 1.2243(2) C4 1.4828(5) -.0942(4) 1.2849(2) C5 1.4051(4) -.1151(4) 1.3744(2) C6 1.2149(5) -.0903(4) 1.4056(2) C7 1.0960(5) -.0394(4) 1.3447(2) C8 1.2053(4) .2635(4) .9488(2) C9 1.2357(4) .4072(4) .9113(2) C10 1.1028(4) .5030(4) .8683(2) C11 .9399(4) .4513(3) .8651(2) C12 .9159(4) .3078(3) .9062(2) C13 .7760(4) .5485(4) .8269(2) C14 .9588(5) .4931(4) .6696(2) C15 1.0450(6) .6061(5) .6049(3) C16 .6304(5) .6556(4) .7003(2) C17 .5239(6) .5399(5) .6725(3) H3 1.412 -.029 1.162 H4 1.616 -.115 1.265 H6 1.167 -.109 1.468 H7 .963 -.019 1.365 H8 1.298 .197 .977 H9 1.348 .441 .915 H10 1.122 .603 .841 H12 .801 .274 .906 H61 .719(6) .141(5) 1.126(3) H62 .594(4) .206(4) 1.083(2) H141 .918 .421 .635 H142 1.051 .435 .702 H151 1.149 .549 .563 H152 .954 .664 .572 H153 1.086 .679 .639 H161 .669 .720 .649 H162 .548 .723 .747 H171 .417 .596 .650 H172 .606 .473 .626 H173 .485 .476 .723 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 .0429(3) .0270(2) .0322(2) -.0086(2) -.0180(2) .0096(2) O1 .0460(10) .0410(10) .0323(9) -.0139(9) -.0194(8) .0110(9) O2 .0400(10) .109(2) .0500(10) .0090(10) -.0140(10) .0060(10) O3 .0440(10) .0620(10) .0460(10) .0150(10) -.0050(10) .0100(10) O4 .102(2) .123(2) .0550(10) -.026(2) -.0450(10) .0330(10) O5 .063(2) .104(2) .097(2) .013(2) -.0460(10) .004(2) O6 .0410(10) .0570(10) .0510(10) .0070(10) -.0070(10) -.0020(10) N1 .0320(10) .0260(10) .0290(10) -.0030(10) -.0095(9) .0060(10) N2 .0460(10) .0350(10) .0370(10) .0040(10) -.0140(10) .0070(10) N3 .072(2) .049(2) .0580(10) -.0060(10) -.0390(10) .0100(10) C1 .045(2) .035(2) .0370(10) -.0110(10) -.0150(10) .0050(10) C2 .039(2) .0300(10) .0310(10) -.0050(10) -.0120(10) .0020(10) C3 .046(2) .042(2) .0320(10) -.0110(10) -.0100(10) .0060(10) C4 .032(2) .048(2) .052(2) -.0050(10) -.0120(10) .001(2) C5 .046(2) .033(2) .0400(10) -.0040(10) -.0200(10) .0020(10) C6 .059(2) .054(2) .0260(10) -.007(2) -.0100(10) .0070(10) C7 .038(2) .054(2) .036(2) -.002(2) -.0080(10) .002(2) C8 .034(2) .033(2) .0320(10) -.0020(10) -.0120(10) .0040(10) C9 .036(2) .042(2) .046(2) -.0150(10) -.0110(10) .0050(10) C10 .045(2) .0300(10) .043(2) -.0100(10) -.0080(10) .0120(10) C11 .034(2) .0280(10) .0280(10) .0000(10) -.0030(10) .0040(10) C12 .0290(10) .0290(10) .0340(10) -.0030(10) -.0100(10) .0040(10) C13 .038(2) .0250(10) .042(2) .0000(10) -.0110(10) .0070(10) C14 .062(2) .049(2) .043(2) .002(2) -.014(2) .002(2) C15 .068(3) .082(3) .064(2) -.008(2) -.004(2) .011(2) C16 .055(2) .044(2) .047(2) -.001(2) -.0250(10) .0100(10) C17 .077(2) .074(3) .090(3) -.022(2) -.041(2) .017(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu O1 . . 1.959(2) yes Cu O6 . . 2.485(2) yes Cu N1 . . 2.019(2) yes O1 C1 . . 1.267(3) yes O2 C1 . . 1.237(4) yes O3 C13 . . 1.229(3) yes O4 N3 . . 1.213(4) yes O5 N3 . . 1.213(4) yes N1 C8 . . 1.341(4) yes N1 C12 . . 1.341(4) yes N2 C13 . . 1.336(4) yes N2 C14 . . 1.471(4) yes N2 C16 . . 1.467(4) yes N3 C5 . . 1.472(4) yes C1 C2 . . 1.509(4) yes C2 C3 . . 1.382(4) no C2 C7 . . 1.388(4) no C3 C4 . . 1.383(5) no C4 C5 . . 1.368(4) no C5 C6 . . 1.368(5) no C6 C7 . . 1.379(5) no C8 C9 . . 1.367(4) no C9 C10 . . 1.379(4) no C10 C11 . . 1.379(5) no C11 C12 . . 1.373(4) no C11 C13 . . 1.510(4) yes C14 C15 . . 1.485(6) yes C16 C17 . . 1.503(6) yes C3 H3 . . .950 no C4 H4 . . .950 no C6 H6 . . .950 no C7 H7 . . .950 no C8 H8 . . .950 no C9 H9 . . .950 no C10 H10 . . .950 no C12 H12 . . .950 no O6 H61 . . .828(3) no O6 H62 . . .783(3) no C14 H141 . . .950 no C14 H142 . . .950 no C15 H151 . . .950 no C15 H152 . . .950 no C15 H153 . . .950 no C16 H161 . . .950 no C16 H162 . . .950 no C17 H171 . . .950 no C17 H172 . . .950 no C17 H173 . . .950 no _cod_database_code 2006352