#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006146.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_2006146 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _publ_section_title ; Bis(2-(2-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-[H-imidazolyl-1-oxy 3-oxide)dichlorocopper(II) Bis(methylene chloride) Solvate ; _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 'Ohba, Shigeru' 'Kato, Takanari' 'Yoshioka, Naoki' 'Inoue, Hidenari' _chemical_formula_moiety 'C24 H32 Cl2 Cu1 N6 O4,2(C H2 Cl2)' _chemical_formula_sum 'C26 H36 Cl6 Cu N6 O4' _[local]_cod_chemical_formula_sum_orig 'C26 H36 Cl6 Cu1 N6 O4' _chemical_formula_structural '(Cu (C12 H16 N3 O2)2 Cl2) (C H2 Cl2)2' _chemical_formula_weight 772.88 _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 8.804(2) _cell_length_b 14.2080(10) _cell_length_c 13.9310(10) _cell_angle_alpha 90.00 _cell_angle_beta 103.570(10) _cell_angle_gamma 90.00 _cell_volume 1693.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature '298' _exptl_crystal_density_diffrn 1.515 _refine_ls_R_factor_obs .0417 _refine_ls_wR_factor_obs .0374 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 .00000 .00000 .00000 .02850(10) Uij 1.000 Cl2 .17695(6) .10540(4) .09429(4) .0390(2) Uij 1.000 Cl3 -.46180(10) .14008(7) -.25942(8) .1033(4) Uij 1.000 Cl4 -.51810(10) -.03760(8) -.36023(8) .1159(5) Uij 1.000 O5 -.0271(2) .09340(10) -.13950(10) .0401(5) Uij 1.000 O6 -.1528(2) .37050(10) -.00160(10) .0584(7) Uij 1.000 N7 -.0337(2) .18100(10) -.11770(10) .0314(6) Uij 1.000 N8 -.0936(2) .31260(10) -.05260(10) .0368(6) Uij 1.000 N9 -.1822(2) .07800(10) .02300(10) .0289(6) Uij 1.000 C10 -.1161(2) .2180(2) -.0575(2) .0320(7) Uij 1.000 C11 .0313(3) .3423(2) -.1041(2) .0402(8) Uij 1.000 C12 .0359(2) .2555(2) -.1709(2) .0361(8) Uij 1.000 C13 .1779(4) .3555(3) -.0217(3) .0610(10) Uij 1.000 C14 -.0151(4) .4339(2) -.1589(3) .0610(10) Uij 1.000 C15 .1979(3) .2250(2) -.1794(2) .0530(10) Uij 1.000 C16 -.0725(3) .2625(2) -.2729(2) .0490(10) Uij 1.000 C17 -.2193(2) .1669(2) -.00710(10) .0308(7) Uij 1.000 C18 -.3529(3) .2110(2) .0082(2) .0394(8) Uij 1.000 C19 -.4470(3) .1637(2) .0579(2) .0466(9) Uij 1.000 C20 -.4074(3) .0749(2) .0910(2) .0455(9) Uij 1.000 C21 -.2760(3) .0342(2) .0719(2) .0369(7) Uij 1.000 C22 -.3774(4) .0444(2) -.3063(2) .0780(10) Uij 1.000 H13A .193(3) .303(2) .014(2) .060(10) Uiso 1.000 H13B .258(3) .375(2) -.047(2) .060(8) Uiso 1.000 H13C .162(3) .399(2) .024(2) .052(8) Uiso 1.000 H14A .046(3) .444(2) -.198(2) .048(8) Uiso 1.000 H14B -.122(3) .432(2) -.197(2) .062(9) Uiso 1.000 H14C .000(3) .481(2) -.111(2) .068(9) Uiso 1.000 H15A .261(2) .2080(10) -.119(2) .035(7) Uiso 1.000 H15B .192(3) .167(2) -.220(2) .054(8) Uiso 1.000 H15C .240(3) .271(2) -.206(2) .068(9) Uiso 1.000 H16A -.177(3) .283(2) -.267(2) .051(7) Uiso 1.000 H16B -.077(3) .203(2) -.304(2) .054(8) Uiso 1.000 H16C -.033(3) .308(2) -.310(2) .048(7) Uiso 1.000 H18 -.378(2) .271(2) -.0150(10) .034(6) Uiso 1.000 H19 -.527(2) .1900(10) .066(2) .037(6) Uiso 1.000 H20 -.463(3) .045(2) .121(2) .044(7) Uiso 1.000 H21 -.248(3) -.026(2) .093(2) .045(7) Uiso 1.000 H22A -.30233 .01488 -.25373 .110(10) Uiso 1.000 H22B -.32513 .06658 -.35523 .071(9) 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 .0230(2) .0277(2) .0315(2) .0006(2) .01040(10) -.0004(2) Cl2 .0296(3) .0379(3) .0424(3) -.0032(2) .0095(2) -.0059(3) Cl3 .0873(7) .0891(7) .1166(8) .0059(5) .0338(6) -.0105(6) Cl4 .0925(7) .1132(8) .1125(8) -.0136(6) .0259(6) -.0355(7) O5 .0474(9) .0308(9) .0367(9) .0010(7) .0177(7) -.0011(7) O6 .0630(10) .0350(10) .0670(10) .0040(10) .0290(10) -.0070(10) N7 .0304(9) .0325(10) .0304(9) .0005(8) .0081(8) .0054(8) N8 .0360(10) .0320(10) .0390(10) .0030(10) .0090(10) .0030(10) N9 .0241(9) .0293(9) .0295(9) -.0012(7) .0088(7) -.0014(8) C10 .0280(10) .0320(10) .0340(10) .0020(10) .0060(10) .0030(10) C11 .0360(10) .0360(10) .0470(10) -.0020(10) .0120(10) .0070(10) C12 .0320(10) .0400(10) .0380(10) -.0020(10) .0100(10) .0100(10) C13 .047(2) .062(2) .063(2) -.016(2) .008(2) -.010(2) C14 .069(2) .040(2) .074(2) -.001(2) .027(2) .014(2) C15 .041(2) .051(2) .065(2) -.0030(10) .0240(10) .010(2) C16 .054(2) .055(2) .0390(10) -.0060(10) .0090(10) .0140(10) C17 .0250(10) .0360(10) .0280(10) -.0020(10) .0060(10) -.0020(10) C18 .0310(10) .0400(10) .0440(10) .0070(10) .0090(10) .0020(10) C19 .0250(10) .057(2) .0490(10) .0060(10) .0120(10) -.0080(10) C20 .0330(10) .050(2) .0470(10) -.0100(10) .0190(10) -.0040(10) C21 .0330(10) .0350(10) .0390(10) -.0020(10) .0150(10) .0000(10) C22 .054(2) .094(2) .077(2) .009(2) .019(2) .002(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 Cu1 Cl2 . . 2.3310(10) yes Cu1 O5 . . 2.319(2) yes Cu1 N9 . . 2.035(2) yes Cl3 C22 . . 1.748(4) no Cl4 C22 . . 1.737(4) no O5 N7 . . 1.286(3) yes O6 N8 . . 1.274(3) yes N7 C10 . . 1.338(3) yes N7 C12 . . 1.503(3) yes N8 C10 . . 1.359(3) yes N8 C11 . . 1.508(3) yes N9 C17 . . 1.348(3) yes N9 C21 . . 1.341(3) yes C10 C17 . . 1.464(3) yes C11 C12 . . 1.551(4) yes C11 C13 . . 1.524(4) no C11 C14 . . 1.516(4) no C12 C15 . . 1.522(4) no C12 C16 . . 1.519(4) no C17 C18 . . 1.393(3) no C18 C19 . . 1.374(4) no C19 C20 . . 1.360(4) no C20 C21 . . 1.374(4) no C13 H13A . . .89(3) no C13 H13B . . .90(3) no C13 H13C . . .92(3) no C14 H14A . . .86(3) no C14 H14B . . .97(3) no C14 H14C . . .93(3) no C15 H15A . . .92(3) no C15 H15B . . 1.00(3) no C15 H15C . . .87(3) no C16 H16A . . .99(3) no C16 H16B . . .95(3) no C16 H16C . . .94(3) no C18 H18 . . .91(3) no C19 H19 . . .83(3) no C20 H20 . . .83(3) no C21 H21 . . .92(3) no C22 H22A . . .960(4) no C22 H22B . . .961(4) no