#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007113.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_2007113 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 340 _journal_page_last 342 _publ_section_title ; The Monomeric Form of a Cobalt(III) Complex of a Tetraaza Macrocyclic Ligand with a Dangling Carboxylate Arm ; _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 ' Karen-Leigh T. Edwards' 'Alcock, Nathaniel W.' 'Daryle H. Busch' _chemical_formula_moiety 'C16 H26 Cl2 Co N4 O2 , Cl , H2 O1' _chemical_formula_sum 'C16 H28 Cl3 Co N4 O3' _chemical_formula_iupac '[Co Cl2 (C16 H26 N4 O2)] , Cl , H2 O' _chemical_formula_weight 489.70 _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 7.3941(5) _cell_length_b 10.5320(10) _cell_length_c 25.684(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.585(5) _cell_angle_gamma 90.00 _cell_volume 2000.09(5) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.626 _diffrn_ambient_temperature 180(2) _refine_ls_R_factor_obs .0521 _refine_ls_wR_factor_obs .0866 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Co1 .00813(6) .07183(4) .137972(17) .02093(12) Uani d . 1 . Co Cl1 .17825(12) .00701(8) .06944(3) .0331(2) Uani d . 1 . Cl Cl2 .22858(11) .21789(8) .15544(4) .0311(2) Uani d . 1 . Cl Cl3 -.52403(11) .14533(8) -.21034(3) .0314(2) Uani d . 1 . Cl O001 .0391(5) -.4899(3) .17704(15) .0776(11) Uani d . 1 . O O1 -.4240(4) .2773(3) -.11064(12) .0513(9) Uani d . 1 . O H1 -.454(6) .253(4) -.1394(17) .048(14) Uiso d . 1 . H O2 -.4544(4) .4780(3) -.13505(11) .0551(8) Uani d . 1 . O N1 -.1676(3) .1864(2) .09708(10) .0222(6) Uani d . 1 . N N2 -.1688(4) -.0600(2) .12352(11) .0270(6) Uani d . 1 . N H2C -.2561 -.0552 .1493 .032 Uiso calc R 1 . H N3 .1166(4) -.0535(2) .18506(11) .0261(6) Uani d . 1 . N H3C .2398 -.0590 .1785 .031 Uiso calc R 1 . H N4 -.1093(3) .1379(3) .19940(10) .0238(6) Uani d . 1 . N H4C -.0368 .2056 .2098 .029 Uiso calc R 1 . H C1 -.3141(5) .1046(3) .07346(14) .0307(8) Uani d . 1 . C H1A -.4266 .1148 .0936 .037 Uiso calc R 1 . H H1B -.3388 .1326 .0373 .037 Uiso calc R 1 . H C2 -.2598(5) -.0322(3) .07338(14) .0333(9) Uani d . 1 . C H2A -.3678 -.0869 .0690 .040 Uiso calc R 1 . H H2B -.1766 -.0492 .0442 .040 Uiso calc R 1 . H C3 -.0808(5) -.1848(3) .12845(14) .0332(9) Uani d . 1 . C H3A -.0038 -.2013 .0979 .040 Uiso calc R 1 . H H3B -.1729 -.2527 .1306 .040 Uiso calc R 1 . H C4 .0327(5) -.1817(3) .17757(15) .0366(9) Uani d . 1 . C H4A -.0439 -.2020 .2078 .044 Uiso calc R 1 . H H4B .1290 -.2467 .1755 .044 Uiso calc R 1 . H C5 .0905(5) -.0085(4) .23989(14) .0321(8) Uani d . 1 . C H5A .1820 .0567 .2489 .039 Uiso calc R 1 . H H5B .1037 -.0803 .2645 .039 Uiso calc R 1 . H C6 -.0973(5) .0470(3) .24308(13) .0277(8) Uani d . 1 . C H6A -.1901 -.0202 .2394 .033 Uiso calc R 1 . H H6B -.1145 .0909 .2768 .033 Uiso calc R 1 . H C7 -.2841(5) .1966(3) .18587(13) .0278(8) Uani d . 1 . C H7A -.3251 .2527 .2143 .033 Uiso calc R 1 . H H7B -.3772 .1307 .1796 .033 Uiso calc R 1 . H C8 -.2514(5) .2720(3) .13711(13) .0290(8) Uani d . 1 . C H8A -.1694 .3440 .1448 .035 Uiso calc R 1 . H H8B -.3672 .3065 .1236 .035 Uiso calc R 1 . H C9 -.0690(4) .2625(3) .05697(13) .0266(8) Uani d . 1 . C H9A -.0185 .2026 .0312 .032 Uiso calc R 1 . H H9B .0346 .3047 .0745 .032 Uiso calc R 1 . H C10 -.1744(4) .3632(3) .02729(13) .0252(8) Uani d . 1 . C C11 -.2500(4) .3362(3) -.02067(13) .0243(7) Uani d . 1 . C H11A -.2511 .2510 -.0328 .029 Uiso calc R 1 . H C12 -.3251(4) .4321(3) -.05188(13) .0236(7) Uani d . 1 . C C13 -.4066(5) .4009(3) -.10338(14) .0292(8) Uani d . 1 . C C14 -.3232(4) .5568(3) -.03444(14) .0267(8) Uani d . 1 . C H14A -.3715 .6227 -.0557 .032 Uiso calc R 1 . H C15 -.2504(4) .5845(3) .01404(14) .0278(8) Uani d . 1 . C H15A -.2503 .6697 .0263 .033 Uiso calc R 1 . H C16 -.1774(4) .4890(3) .04508(13) .0266(8) Uani d . 1 . C H16A -.1292 .5090 .0785 .032 Uiso calc R 1 . H 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 Co1 .0216(2) .0203(2) .0209(2) .00048(19) .00014(17) .0022(2) Cl1 .0350(5) .0343(5) .0301(5) .0075(4) .0081(4) .0004(4) Cl2 .0260(4) .0311(5) .0361(5) -.0053(4) -.0035(4) .0020(4) Cl3 .0292(5) .0318(5) .0332(5) -.0006(4) -.0053(4) .0025(4) O001 .086(3) .058(2) .089(3) -.0038(19) -.024(2) .006(2) O1 .086(2) .0327(16) .0348(18) -.0075(15) -.0239(17) -.0008(14) O2 .092(2) .0402(17) .0326(17) .0050(16) -.0220(16) .0049(13) N1 .0216(14) .0226(15) .0223(15) -.0009(11) -.0024(12) .0029(12) N2 .0313(16) .0218(15) .0277(16) -.0023(12) -.0034(13) .0004(13) N3 .0235(15) .0247(15) .0299(17) .0031(12) .0007(12) .0063(13) N4 .0258(15) .0266(15) .0190(15) -.0021(12) .0009(12) .0011(12) C1 .0292(19) .036(2) .027(2) -.0038(15) -.0099(15) .0031(16) C2 .042(2) .034(2) .024(2) -.0108(17) -.0085(17) -.0007(16) C3 .045(2) .0215(19) .033(2) .0005(16) .0037(18) -.0030(16) C4 .046(2) .0221(19) .042(2) .0028(16) -.0014(19) .0052(17) C5 .037(2) .034(2) .025(2) -.0016(17) -.0069(16) .0069(16) C6 .037(2) .029(2) .0169(18) -.0010(15) -.0023(15) -.0023(14) C7 .0266(19) .031(2) .026(2) .0075(15) .0013(15) -.0027(15) C8 .032(2) .0249(18) .030(2) .0084(15) .0006(16) .0024(16) C9 .0285(19) .0288(19) .0225(19) .0033(15) .0022(15) .0107(15) C10 .0221(17) .0279(19) .026(2) .0017(14) .0006(14) .0067(15) C11 .0260(18) .0230(17) .0239(19) .0021(14) .0033(14) .0030(14) C12 .0222(17) .0287(18) .0200(17) .0008(14) .0029(13) .0033(15) C13 .0284(19) .031(2) .028(2) -.0011(15) -.0002(15) .0034(16) C14 .0237(18) .0256(18) .031(2) .0017(14) .0020(15) .0053(15) C15 .0317(19) .0208(18) .031(2) -.0026(15) .0026(15) .0008(15) C16 .0290(19) .0297(19) .0210(19) -.0061(15) -.0022(14) .0021(15) 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 Co1 N4 . 1.938(3) Y Co1 N2 . 1.941(3) Y Co1 N3 . 1.956(3) Y Co1 N1 . 2.054(3) Y Co1 Cl1 . 2.2786(10) Y Co1 Cl2 . 2.2826(9) Y Cl3 O1 . 3.000(3) Y O1 H1 . .81(4) ? O1 C13 . 1.321(4) ? O2 C13 . 1.201(4) ? N1 C9 . 1.500(4) ? N1 C8 . 1.506(4) ? N1 C1 . 1.507(4) ? N2 C3 . 1.471(4) ? N2 C2 . 1.476(4) ? N3 C4 . 1.497(4) ? N3 C5 . 1.500(4) ? N4 C7 . 1.471(4) ? N4 C6 . 1.476(4) ? C1 C2 . 1.496(5) ? C3 C4 . 1.509(5) ? C5 C6 . 1.510(5) ? C7 C8 . 1.505(5) ? C9 C10 . 1.517(4) ? C10 C11 . 1.377(5) ? C10 C16 . 1.401(5) ? C11 C12 . 1.401(4) ? C12 C14 . 1.388(5) ? C12 C13 . 1.485(5) ? C14 C15 . 1.383(5) ? C15 C16 . 1.390(5) ? _cod_database_code 2007113