#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014000.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_2014000 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m256 _journal_page_last m257 _publ_section_title ; (4,4,12,12-Tetramethyl-5,8,11-triazapenta-2,14-dione 2-oxime 14-oximato-\k^5^N)copper(II) perchlorate: a copper(II) compound with a pentadentate triamine--oxime--oximate ligand ; _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 'Curtis, Neil F.' 'Gladkikh, Olga P.' 'Morgan, Keith R.' 'Heath, Sarah L.' _chemical_formula_moiety 'C16 H34 Cu N5 O2 + , Cl O4 -' _chemical_formula_sum 'C16 H34 Cl Cu N5 O6' _chemical_formula_iupac '[Cu (C16 H34 N5 O2)] Cl O4' _chemical_formula_weight 491.47 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.8307(7) _cell_length_b 23.9974(15) _cell_length_c 8.6318(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.058(2) _cell_angle_gamma 90.00 _cell_volume 2243.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.455 _diffrn_ambient_temperature 160(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 0.26542(2) 0.346322(12) 0.81688(3) 0.01749(9) Uani d . 1 . . Cu N2 0.4077(2) 0.28900(9) 0.8262(2) 0.0238(4) Uani d . 1 . . N O2 0.37197(19) 0.23610(8) 0.8847(2) 0.0346(4) Uani d . 1 . . O H2 0.275(3) 0.2292(15) 0.838(4) 0.052 Uiso d . 1 . . H C1 0.6098(3) 0.24921(13) 0.8809(4) 0.0403(7) Uani d . 1 . . C H1A 0.6958 0.2620 0.8798 0.060 Uiso calc R 1 . . H H1B 0.6011 0.2168 0.8128 0.060 Uiso calc R 1 . . H H1C 0.5866 0.2388 0.9868 0.060 Uiso calc R 1 . . H C2 0.5252(2) 0.29625(11) 0.8237(3) 0.0260(5) Uani d . 1 . . C C3 0.5853(2) 0.35189(11) 0.7758(3) 0.0264(5) Uani d . 1 . . C H3A 0.6483 0.3430 0.6965 0.032 Uiso calc R 1 . . H H3B 0.6304 0.3660 0.8676 0.032 Uiso calc R 1 . . H C4 0.5073(2) 0.40154(10) 0.7113(3) 0.0199(5) Uani d . 1 . . C C41 0.4550(2) 0.38715(11) 0.5513(3) 0.0255(5) Uani d . 1 . . C H4A 0.5231 0.3821 0.4779 0.038 Uiso calc R 1 . . H H4B 0.4016 0.4175 0.5156 0.038 Uiso calc R 1 . . H H4C 0.4069 0.3526 0.5579 0.038 Uiso calc R 1 . . H C42 0.5873(2) 0.45630(11) 0.6981(3) 0.0281(5) Uani d . 1 . . C H4D 0.6510 0.4512 0.6188 0.042 Uiso calc R 1 . . H H4E 0.6266 0.4641 0.7980 0.042 Uiso calc R 1 . . H H4F 0.5339 0.4876 0.6692 0.042 Uiso calc R 1 . . H N5 0.39863(17) 0.41209(8) 0.8164(2) 0.0183(4) Uani d . 1 . . N H5 0.3582 0.4428 0.7749 0.022 Uiso calc R 1 . . H C6 0.4288(2) 0.42768(11) 0.9806(3) 0.0237(5) Uani d . 1 . . C H6A 0.3852 0.4626 1.0074 0.028 Uiso calc R 1 . . H H6B 0.5186 0.4347 0.9895 0.028 Uiso calc R 1 . . H C7 0.3911(2) 0.38126(11) 1.0982(3) 0.0250(5) Uani d . 1 . . C H7A 0.4504 0.3500 1.0914 0.030 Uiso calc R 1 . . H H7B 0.3947 0.3964 1.2048 0.030 Uiso calc R 1 . . H N8 0.26537(19) 0.36052(9) 1.0665(2) 0.0226(4) Uani d . 1 . . N H8 0.2503 0.3276 1.1199 0.027 Uiso calc R 1 . . H C9 0.1673(2) 0.40327(12) 1.1010(3) 0.0285(6) Uani d . 1 . . C H9A 0.2049 0.4408 1.1050 0.034 Uiso calc R 1 . . H H9B 0.1298 0.3954 1.2032 0.034 Uiso calc R 1 . . H C10 0.0682(2) 0.40182(12) 0.9764(3) 0.0269(5) Uani d . 1 . . C H10A 0.0221 0.3663 0.9823 0.032 Uiso calc R 1 . . H H10B 0.0091 0.4327 0.9926 0.032 Uiso calc R 1 . . H N11 0.12680(17) 0.40724(9) 0.8219(2) 0.0196(4) Uani d . 1 . . N H11 0.1661 0.4417 0.8198 0.024 Uiso calc R 1 . . H C12 0.0397(2) 0.40594(11) 0.6866(3) 0.0241(5) Uani d . 1 . . C C121 0.1177(2) 0.40810(13) 0.5394(3) 0.0325(6) Uani d . 1 . . C H12A 0.0634 0.4110 0.4489 0.049 Uiso calc R 1 . . H H12B 0.1674 0.3741 0.5316 0.049 Uiso calc R 1 . . H H12C 0.1724 0.4406 0.5433 0.049 Uiso calc R 1 . . H C122 -0.0472(2) 0.45843(12) 0.6906(3) 0.0320(6) Uani d . 1 . . C H12D -0.0980 0.4593 0.5966 0.048 Uiso calc R 1 . . H H1DE 0.0031 0.4923 0.6959 0.048 Uiso calc R 1 . . H H1DF -0.1008 0.4564 0.7818 0.048 Uiso calc R 1 . . H C13 -0.0378(2) 0.35071(12) 0.6889(3) 0.0297(6) Uani d . 1 . . C H13A -0.0991 0.3546 0.7732 0.036 Uiso calc R 1 . . H H14B -0.0850 0.3496 0.5907 0.036 Uiso calc R 1 . . H C14 0.0225(2) 0.29281(12) 0.7086(3) 0.0301(6) Uani d . 1 . . C C15 -0.0560(3) 0.24084(15) 0.6724(5) 0.0522(9) Uani d . 1 . . C H15A -0.0257 0.2233 0.5772 0.078 Uiso calc R 1 . . H H15B -0.1424 0.2519 0.6585 0.078 Uiso calc R 1 . . H H15C -0.0497 0.2144 0.7585 0.078 Uiso calc R 1 . . H N14 0.13391(19) 0.28621(9) 0.7588(2) 0.0244(4) Uani d . 1 . . N O14 0.16859(18) 0.22928(8) 0.7772(2) 0.0332(4) Uani d . 1 . . O Cl1 0.24086(5) 0.57184(3) 0.78760(7) 0.02500(14) Uani d . 1 . . Cl O3 0.1308(2) 0.59374(10) 0.7192(3) 0.0506(6) Uani d . 1 . . O O4 0.2130(2) 0.53993(12) 0.9258(3) 0.0582(7) Uani d . 1 . . O O5 0.2965(4) 0.53074(15) 0.6855(4) 0.0956(13) Uani d . 1 . . O O6 0.3219(3) 0.61731(13) 0.8189(5) 0.0952(13) Uani d . 1 . . O 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 0.01918(15) 0.01854(16) 0.01474(14) 0.00032(11) 0.00124(10) -0.00069(10) N2 0.0294(10) 0.0197(10) 0.0224(10) 0.0034(8) 0.0008(8) 0.0003(8) O2 0.0387(11) 0.0239(10) 0.0413(11) 0.0000(8) -0.0028(9) 0.0111(8) C1 0.0339(15) 0.0363(16) 0.0507(18) 0.0111(13) -0.0039(13) 0.0069(14) C2 0.0280(12) 0.0275(13) 0.0227(11) 0.0079(10) -0.0008(9) -0.0017(10) C3 0.0198(11) 0.0309(14) 0.0285(12) 0.0048(10) 0.0010(9) -0.0023(10) C4 0.0177(10) 0.0247(12) 0.0172(10) -0.0002(9) 0.0030(8) -0.0013(9) C41 0.0255(12) 0.0344(14) 0.0168(11) -0.0013(10) 0.0047(9) -0.0005(10) C42 0.0254(12) 0.0334(14) 0.0254(12) -0.0056(11) 0.0053(10) -0.0007(11) N5 0.0182(9) 0.0228(10) 0.0139(8) 0.0003(7) 0.0013(7) 0.0003(7) C6 0.0267(12) 0.0264(13) 0.0181(11) -0.0037(10) 0.0013(9) -0.0049(9) C7 0.0291(12) 0.0311(14) 0.0147(10) 0.0003(10) -0.0017(9) -0.0013(9) N8 0.0270(10) 0.0259(11) 0.0150(9) -0.0018(8) 0.0024(8) 0.0021(8) C9 0.0293(13) 0.0379(15) 0.0182(11) 0.0019(11) 0.0072(10) -0.0051(10) C10 0.0249(12) 0.0347(15) 0.0213(11) 0.0008(10) 0.0084(9) -0.0021(10) N11 0.0184(9) 0.0232(10) 0.0172(9) 0.0001(8) 0.0015(7) -0.0003(8) C12 0.0194(11) 0.0321(14) 0.0210(11) 0.0020(10) 0.0001(9) 0.0021(10) C121 0.0255(12) 0.0510(18) 0.0209(12) 0.0069(12) 0.0005(10) 0.0068(11) C122 0.0236(12) 0.0378(16) 0.0346(14) 0.0065(11) -0.0008(10) 0.0037(12) C13 0.0201(11) 0.0388(16) 0.0304(13) -0.0011(11) -0.0024(10) -0.0060(11) C14 0.0264(12) 0.0340(15) 0.0299(13) -0.0049(11) 0.0025(10) -0.0097(11) C15 0.0358(16) 0.0418(19) 0.079(3) -0.0086(14) -0.0065(16) -0.0214(18) N14 0.0263(10) 0.0222(11) 0.0249(10) -0.0010(8) 0.0031(8) -0.0046(8) O14 0.0359(10) 0.0207(10) 0.0430(11) -0.0020(8) 0.0031(9) -0.0059(8) Cl1 0.0210(3) 0.0289(3) 0.0250(3) 0.0016(2) -0.0004(2) 0.0049(2) O3 0.0359(12) 0.0545(15) 0.0613(15) 0.0046(10) -0.0212(11) 0.0138(12) O4 0.0479(13) 0.0808(19) 0.0460(13) 0.0167(13) 0.0181(11) 0.0349(13) O5 0.137(3) 0.098(3) 0.0518(17) 0.078(2) 0.0264(18) 0.0059(16) O6 0.079(2) 0.068(2) 0.138(3) -0.0430(17) -0.067(2) 0.045(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 N2 . 2.067(2) yes Cu1 N14 . 2.088(2) yes Cu1 N11 . 2.096(2) yes Cu1 N5 . 2.138(2) yes Cu1 N8 . 2.1816(19) yes N2 C2 . 1.285(3) yes N2 O2 . 1.420(3) yes O2 H2 . 1.14(4) ? C1 C2 . 1.535(4) ? C1 H1A . 0.9800 ? C1 H1B . 0.9800 ? C1 H1C . 0.9800 ? C2 C3 . 1.542(4) ? C3 C4 . 1.563(3) ? C3 H3A . 0.9900 ? C3 H3B . 0.9900 ? C4 N5 . 1.508(3) ? C4 C41 . 1.532(3) ? C4 C42 . 1.578(3) ? C41 H4A . 0.9800 ? C41 H4B . 0.9800 ? C41 H4C . 0.9800 ? C42 H4D . 0.9800 ? C42 H4E . 0.9800 ? C42 H4F . 0.9800 ? N5 C6 . 1.501(3) ? N5 H5 . 0.9300 ? C6 C7 . 1.561(3) ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C7 N8 . 1.475(3) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? N8 C9 . 1.507(3) ? N8 H8 . 0.9300 ? C9 C10 . 1.519(4) ? C9 H9A . 0.9900 ? C9 H9B . 0.9900 ? C10 N11 . 1.483(3) ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? N11 C12 . 1.500(3) ? N11 H11 . 0.9300 ? C12 C121 . 1.527(3) ? C12 C13 . 1.569(4) ? C12 C122 . 1.573(4) ? C121 H12A . 0.9800 ? C121 H12B . 0.9800 ? C121 H12C . 0.9800 ? C122 H12D . 0.9800 ? C122 H1DE . 0.9800 ? C122 H1DF . 0.9800 ? C13 C14 . 1.545(4) ? C13 H13A . 0.9900 ? C13 H14B . 0.9900 ? C14 N14 . 1.292(3) yes C14 C15 . 1.541(4) ? C15 H15A . 0.9800 ? C15 H15B . 0.9800 ? C15 H15C . 0.9800 ? N14 O14 . 1.426(3) yes O14 H2 . 1.27(4) ? Cl1 O6 . 1.426(3) ? Cl1 O3 . 1.429(2) ? Cl1 O4 . 1.449(2) ? Cl1 O5 . 1.454(3) ? _cod_database_code 2014000