#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007026.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_2007026 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 193 _journal_page_last 195 _publ_section_title ; A Dimeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Methanol and a Monomeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Pyridine ; loop_ _publ_author_name 'Kani, Yoshiyuki' 'Ohba, Shigeru' 'Matsushima, Hideaki' 'Tokii, Tadashi' _chemical_formula_moiety 'C30 H30 Cl2 Cu N2 O6' _chemical_formula_sum 'C30 H30 Cl2 Cu N2 O6' _chemical_formula_structural '(Cu (C10 H10 Cl O3)2) (C5 H5 N)2' _chemical_formula_iupac '[Cu (C10 H10 Cl O3)2 (C5 H5 N)2]' _chemical_formula_weight 649.03 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,+Y+0.5,-Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 _cell_length_a 6.728(2) _cell_length_b 16.9580(10) _cell_length_c 13.388(2) _cell_angle_alpha 90.00000 _cell_angle_beta 101.38(2) _cell_angle_gamma 90.00000 _cell_volume 1497.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature '299' _exptl_crystal_density_diffrn 1.439 _refine_ls_R_factor_obs .043 _refine_ls_wR_factor_obs .048 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Cu1 1.00000 .00000 1.00000 .03860(10) Uij 1.000 Cl2 1.76610(10) .32232(4) 1.10120(5) .0807(3) Uij 1.000 O3 .9921(2) .05445(7) 1.12856(8) .0415(4) Uij 1.000 O4 1.2414(2) -.02998(8) 1.18070(10) .0645(5) Uij 1.000 O5 1.1781(2) .15009(7) 1.29009(9) .0483(4) Uij 1.000 N6 .8402(2) -.09010(8) 1.03890(10) .0411(5) Uij 1.000 C7 1.1340(3) .02570(10) 1.19590(10) .0421(6) Uij 1.000 C8 1.1652(3) .06560(10) 1.30190(10) .0423(6) Uij 1.000 C9 .9752(3) .05400(10) 1.34510(10) .0562(7) Uij 1.000 C10 1.3491(3) .03330(10) 1.3761(2) .0638(8) Uij 1.000 C11 1.3202(3) .18420(10) 1.24330(10) .0429(6) Uij 1.000 C12 1.4694(3) .14550(10) 1.20400(10) .0472(6) Uij 1.000 C13 1.6069(3) .18760(10) 1.16120(10) .0520(7) Uij 1.000 C14 1.5926(3) .26890(10) 1.15570(10) .0522(7) Uij 1.000 C15 1.4426(3) .30780(10) 1.1927(2) .0559(7) Uij 1.000 C16 1.3089(3) .26620(10) 1.2362(2) .0520(7) Uij 1.000 C17 .6815(3) -.07860(10) 1.08340(10) .0529(7) Uij 1.000 C18 .5714(3) -.13970(10) 1.1131(2) .0630(8) Uij 1.000 C19 .6281(3) -.21640(10) 1.0980(2) .0565(7) Uij 1.000 C20 .7901(3) -.22880(10) 1.05240(10) .0519(7) Uij 1.000 C21 .8922(3) -.16450(10) 1.02310(10) .0471(6) Uij 1.000 H9A .96663 -.00212 1.35303 .10 Uiso 1.000 H9B .85813 .07368 1.29903 .10 Uiso 1.000 H9C .98653 .08018 1.40954 .10 Uiso 1.000 H10A 1.34048 -.02277 1.38397 .10 Uiso 1.000 H10B 1.35808 .05803 1.44137 .10 Uiso 1.000 H10C 1.46888 .04563 1.35027 .10 Uiso 1.000 H12 1.47699 .08897 1.20638 .10 Uiso 1.000 H13 1.71163 .16063 1.13534 .10 Uiso 1.000 H15 1.43223 .36418 1.18801 .10 Uiso 1.000 H16 1.20495 .29374 1.26211 .10 Uiso 1.000 H17 .64240 -.02550 1.09502 .10 Uiso 1.000 H18 .45688 -.12915 1.14396 .10 Uiso 1.000 H19 .55482 -.25997 1.11866 .10 Uiso 1.000 H20 .83284 -.28145 1.04100 .10 Uiso 1.000 H21 1.00460 -.17382 .99024 .10 Uiso 1.000 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 Cu1 .0460(2) .0349(2) .03020(10) -.0015(2) .00940(10) -.0037(2) Cl2 .0775(4) .0817(4) .0844(4) -.0090(3) .0261(3) .0199(3) O3 .0519(7) .0399(7) .0281(6) .0031(6) .0049(5) -.0029(5) O4 .0609(9) .0525(8) .0671(10) .0161(7) .0044(7) -.0191(7) O5 .0487(7) .0410(7) .0465(7) .0026(6) .0120(6) -.0121(6) N6 .0466(9) .0390(8) .0336(8) -.0020(7) .0099(7) -.0019(6) C7 .0440(10) .0360(10) .0420(10) -.0010(10) .0130(10) -.0050(10) C8 .0470(10) .0410(10) .0350(10) .0040(10) .0030(10) -.0020(10) C9 .0650(10) .0590(10) .0400(10) .0050(10) .0160(10) -.0020(10) C10 .0700(10) .0750(10) .0440(10) .0130(10) -.0050(10) .0040(10) C11 .0410(10) .0440(10) .0360(10) .0030(10) .0000(10) -.0090(10) C12 .0450(10) .0450(10) .0470(10) .0030(10) .0060(10) -.0050(10) C13 .0460(10) .0580(10) .0470(10) .0090(10) .0050(10) -.0030(10) C14 .0520(10) .0590(10) .0430(10) .0000(10) .0060(10) .0040(10) C15 .0650(10) .0430(10) .0550(10) .0050(10) .0070(10) .0000(10) C16 .0500(10) .0470(10) .0510(10) .0080(10) .0090(10) -.0090(10) C17 .0600(10) .0440(10) .0500(10) .0030(10) .0200(10) -.0010(10) C18 .0640(10) .0560(10) .0650(10) -.0040(10) .0320(10) .0040(10) C19 .0630(10) .0490(10) .0560(10) -.0100(10) .0140(10) .0090(10) C20 .0680(10) .0380(10) .0460(10) .0020(10) .0070(10) .0020(10) C21 .0520(10) .0460(10) .0390(10) .0020(10) .0100(10) -.0020(10) 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 Cu1 O3 . . 1.963(2) yes Cu1 O4 . . 2.6830(10) yes Cu1 N6 . . 1.996(2) yes Cl2 C14 . . 1.747(3) yes O3 C7 . . 1.273(3) yes O4 C7 . . 1.230(3) yes O5 C8 . . 1.446(3) yes O5 C11 . . 1.370(3) yes N6 C17 . . 1.336(3) no N6 C21 . . 1.337(3) no C7 C8 . . 1.549(3) no C8 C9 . . 1.517(3) no C8 C10 . . 1.527(3) no C11 C12 . . 1.388(3) no C11 C16 . . 1.395(3) no C12 C13 . . 1.380(3) no C13 C14 . . 1.383(3) no C14 C15 . . 1.376(3) no C15 C16 . . 1.361(3) no C17 C18 . . 1.376(3) no C18 C19 . . 1.382(3) no C19 C20 . . 1.366(3) no C20 C21 . . 1.385(3) no C9 H9A . . .960 no C9 H9B . . .960 no C9 H9C . . .960 no C10 H10A . . .960 no C10 H10B . . .960 no C10 H10C . . .960 no C12 H12 . . .960 no C13 H13 . . .960 no C15 H15 . . .960 no C16 H16 . . .960 no C17 H17 . . .959 no C18 H18 . . .960 no C19 H19 . . .959 no C20 H20 . . .960 no C21 H21 . . .960 no