#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007339.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_2007339 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 757 _journal_page_last 760 _publ_section_title ; Bis[tris(2-aminoethyl)amine]cobalt(II) Bis[tetracarbonylcobaltate(1-)] ; loop_ _publ_author_name 'Mareque Rivas, Juan C.' 'Brammer, Lee' _chemical_formula_moiety 'C12 H36 Co N8, 2(C4 Co O4)' _chemical_formula_sum 'C20 H36 Co3 N8 O8' _chemical_formula_iupac '[Co (C6 H18 N4)2] [Co (C O)4]2' _chemical_formula_weight 693.36 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 9.88290(10) _cell_length_b 12.37550(10) _cell_length_c 12.04820(10) _cell_angle_alpha 90.00 _cell_angle_beta 95.8690(10) _cell_angle_gamma 90.00 _cell_volume 1465.84(2) _cell_formula_units_Z 2 _cell_measurement_temperature 208(2) _exptl_crystal_density_diffrn 1.571 _diffrn_ambient_temperature 208(2) _refine_ls_wR_factor_obs .072 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_group _atom_site_type_symbol Co1 0 0 0 .01834(8) Uani d S 1 . Co Co2 .77592(3) -.03834(2) .40202(2) .03600(8) Uani d . 1 . Co N1 .17588(13) .10524(10) .05585(10) .0235(3) Uani d . 1 . N N2 .00647(14) .10361(11) -.14649(10) .0254(3) Uani d . 1 . N H2A -.076(2) .1194(16) -.1759(15) .030 Uiso d . 1 . H H2B .047(2) .0776(18) -.1909(16) .030 Uiso d . 1 . H N3 .16541(13) -.10426(11) -.04139(11) .0255(3) Uani d . 1 . N H3A .1555(19) -.1311(16) -.1062(17) .031 Uiso d . 1 . H H3B .1729(19) -.1556(18) .0029(17) .031 Uiso d . 1 . H N4 .2270(2) .25743(15) .33454(13) .0385(3) Uani d . 1 . N H4A .207(2) .211(2) .375(2) .046 Uiso d . 1 . H H4B .152(3) .293(2) .3151(18) .046 Uiso d . 1 . H C1 .7498(3) .0015(2) .5392(2) .0594(7) Uani d . 1 . C O1 .7376(3) .0302(2) .6286(2) .1010(9) Uani d . 1 . O C2 .6252(2) -.0739(2) .3187(2) .0551(5) Uani d . 1 . C O2 .5290(2) -.0952(2) .2606(2) .0914(7) Uani d . 1 . O C3 .8427(2) .0780(2) .34436(14) .0390(4) Uani d . 1 . C O3 .8822(2) .15660(14) .30780(13) .0585(4) Uani d . 1 . O C4 .8907(2) -.1477(2) .4113(2) .0416(4) Uani d . 1 . C O4 .9653(2) -.21913(14) .41865(14) .0618(4) Uani d . 1 . O C21 .1998(2) .1868(2) -.0320(2) .0253(4) Uani d P .81 1 C H21A .2686(2) .1596(2) -.0781(2) .030 Uiso calc PR .81 1 H H21B .2338(2) .2541(2) .0034(2) .030 Uiso calc PR .81 1 H C22 .0682(2) .2086(2) -.1049(2) .0273(4) Uani d P .81 1 C H22A .0046(2) .2471(2) -.0617(2) .033 Uiso calc PR .81 1 H H22B .0864(2) .2541(2) -.1682(2) .033 Uiso calc PR .81 1 H C21' .1428(11) .2099(8) -.0115(8) .033(2) Uiso d P .19 2 C H21C .0680(11) .2478(8) .0193(8) .040 Uiso calc PR .19 2 H H21D .2226(11) .2574(8) -.0039(8) .040 Uiso calc PR .19 2 H C22' .1040(12) .1870(10) -.1315(9) .035(3) Uiso d P .19 2 C H22C .0670(12) .2528(10) -.1684(9) .042 Uiso calc PR .19 2 H H22D .1852(12) .1661(10) -.1667(9) .042 Uiso calc PR .19 2 H C31 .2963(2) .03264(15) .06905(15) .0321(3) Uani d . 1 . C H31A .2958(2) -.00876(15) .13835(15) .038 Uiso calc R 1 . H H31B .3796(2) .07610(15) .07427(15) .038 Uiso calc R 1 . H C32 .2954(2) -.0447(2) -.02908(15) .0346(4) Uani d . 1 . C H32A .3062(2) -.0042(2) -.09750(15) .042 Uiso calc R 1 . H H32B .3714(2) -.0956(2) -.01633(15) .042 Uiso calc R 1 . H C41 .1498(2) .15297(14) .16403(13) .0283(3) Uani d . 1 . C H41A .1179(2) .09517(14) .21044(13) .034 Uiso calc R 1 . H H41B .0752(2) .20489(14) .15008(13) .034 Uiso calc R 1 . H C42 .2671(2) .21003(15) .23144(13) .0319(3) Uani d . 1 . C H42A .3409(2) .15819(15) .25009(13) .038 Uiso calc R 1 . H H42B .3019(2) .26724(15) .18578(13) .038 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 .01976(13) .01830(14) .01658(12) -.00067(10) -.00003(9) .00105(9) Co2 .03741(14) .0356(2) .03617(14) .00271(10) .00934(10) .00047(10) N1 .0259(6) .0230(6) .0207(5) -.0030(5) -.0016(4) .0016(5) N2 .0283(7) .0274(7) .0201(6) -.0004(5) .0007(5) .0034(5) N3 .0279(6) .0252(7) .0233(6) .0008(5) .0019(5) -.0003(5) N4 .0387(8) .0404(9) .0354(8) -.0057(7) -.0005(6) -.0146(6) C1 .095(2) .0386(12) .0494(12) .0080(12) .0316(12) .0075(9) O1 .195(3) .0630(13) .0550(11) .0192(15) .0619(14) .0042(9) C2 .0408(11) .0477(12) .076(2) -.0024(10) .0042(10) .0012(11) O2 .0527(11) .086(2) .129(2) -.0111(10) -.0202(11) -.0061(14) C3 .0447(10) .0434(11) .0307(8) .0021(8) .0129(7) -.0051(7) O3 .0781(11) .0480(9) .0545(9) -.0067(8) .0317(8) .0006(7) C4 .0454(10) .0439(11) .0372(9) .0032(9) .0128(8) .0037(8) O4 .0654(10) .0541(10) .0694(10) .0220(8) .0238(8) .0124(8) C21 .0260(9) .0226(9) .0270(9) -.0054(8) .0015(7) .0035(7) C22 .0310(11) .0212(10) .0296(10) -.0013(8) .0018(9) .0074(8) C31 .0203(7) .0389(9) .0369(8) -.0030(6) .0020(6) -.0078(7) C32 .0278(8) .0385(10) .0393(9) -.0035(7) .0114(7) -.0080(7) C41 .0240(7) .0311(8) .0292(7) -.0026(6) -.0004(6) -.0091(6) C42 .0310(8) .0364(9) .0271(7) -.0093(7) -.0020(6) -.0056(6) 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 N3 3 2.1800(13) ? Co1 N3 . 2.1800(13) y Co1 N2 . 2.1878(12) y Co1 N2 3 2.1878(12) ? Co1 N1 . 2.2206(12) y Co1 N1 3 2.2206(12) ? Co2 C3 . 1.757(2) y Co2 C4 . 1.762(2) y Co2 C2 . 1.765(2) y Co2 C1 . 1.769(2) y N1 C41 . 1.477(2) ? N1 C31 . 1.487(2) ? N1 C21 . 1.499(2) ? N1 C21' . 1.545(10) ? N2 C22' . 1.411(12) ? N2 C22 . 1.499(3) ? N3 C32 . 1.475(2) ? N4 C42 . 1.465(2) ? C1 O1 . 1.152(3) y C2 O2 . 1.152(3) y C3 O3 . 1.152(3) y C4 O4 . 1.149(2) y C21 C22 . 1.517(3) ? C21' C22' . 1.485(15) ? C31 C32 . 1.520(2) ? C41 C42 . 1.520(2) ?