#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011125.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_2011125 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 859 _journal_page_last 861 _publ_section_title ; Chains of fused rings in the hydrogen-bonded structure of meso-6,13-diamino-6,13-dimethyl-1,4,8,11- tetraazacyclotetradecane--2,2'-biphenol (1/2) ; loop_ _publ_author_name 'Lough, Alan J.' 'Gregson, Richard M.' 'Ferguson, George' 'Glidewell, Christopher' _chemical_formula_moiety 'C12 H32 N6, 2(C12 H9 O2)' _chemical_formula_sum 'C36 H50 N6 O4' _chemical_formula_weight 630.82 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3994(3) _cell_length_b 9.9179(4) _cell_length_c 11.3987(6) _cell_angle_alpha 83.841(2) _cell_angle_beta 82.063(2) _cell_angle_gamma 79.433(3) _cell_volume 811.56(6) _cell_formula_units_Z 1 _cell_measurement_temperature 100.0(10) _exptl_crystal_density_diffrn 1.291 _diffrn_ambient_temperature 100.0(10) 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 N1 .26776(13) .53027(9) .63539(9) .0155(2) Uani d . 1 . . N C2 .35578(16) .41819(11) .71784(10) .0173(2) Uani d . 1 . . C C3 .43535(16) .29085(11) .65316(11) .0183(2) Uani d . 1 . . C N4 .60017(13) .31335(9) .57037(9) .0159(2) Uani d . 1 . . N C5 .67191(16) .19325(11) .50128(11) .0170(2) Uani d . 1 . . C C6 .83736(15) .21451(11) .40834(11) .0165(2) Uani d . 1 . . C N6 .99110(14) .23173(10) .47082(9) .0188(2) Uani d . 1 . . N C61 .89702(17) .08409(12) .34210(12) .0214(3) Uani d . 1 . . C C7 .78380(16) .33313(11) .31357(10) .0167(2) Uani d . 1 . . C O1 -.34095(11) .63896(8) .65499(8) .01968(19) Uani d . 1 . . O C11 -.25353(15) .61481(12) .85396(11) .0177(2) Uani d . 1 . . C C12 -.32534(15) .69552(12) .75579(11) .0183(2) Uani d . 1 . . C C13 -.38331(16) .83775(12) .76135(12) .0213(3) Uani d . 1 . . C C14 -.36855(17) .90123(13) .86120(13) .0244(3) Uani d . 1 . . C C15 -.29048(17) .82470(13) .95636(12) .0252(3) Uani d . 1 . . C C16 -.23330(17) .68370(13) .95163(12) .0222(3) Uani d . 1 . . C O2 -.07022(11) .45233(8) .65511(7) .01756(18) Uani d . 1 . . O C21 -.20585(16) .46151(11) .86038(11) .0177(2) Uani d . 1 . . C C22 -.11255(15) .38814(11) .76320(11) .0164(2) Uani d . 1 . . C C23 -.06458(17) .24355(12) .78067(11) .0201(2) Uani d . 1 . . C C25 -.20873(18) .24406(13) .98314(12) .0251(3) Uani d . 1 . . C C24 -.11128(18) .17297(12) .88916(12) .0236(3) Uani d . 1 . . C C26 -.25381(17) .38620(13) .96815(12) .0225(3) Uani d . 1 . . C H1A .1629 .5057 .6150 .019 Uiso calc R 1 . . H H1B .3482 .5388 .5669 .019 Uiso calc R 1 . . H H2A .2625 .3956 .7845 .021 Uiso calc R 1 . . H H2B .4557 .4499 .7513 .021 Uiso calc R 1 . . H H3A .4693 .2121 .7116 .022 Uiso calc R 1 . . H H3B .3407 .2682 .6085 .022 Uiso calc R 1 . . H H4A .6907 .3290 .6125 .019 Uiso calc R 1 . . H H5A .5712 .1732 .4605 .020 Uiso calc R 1 . . H H5B .7098 .1122 .5566 .020 Uiso calc R 1 . . H H6A 1.0927 .2394 .4172 .028 Uiso calc R 1 . . H H6B .9585 .3091 .5105 .028 Uiso calc R 1 . . H H61A .9246 .0043 .3994 .032 Uiso calc R 1 . . H H61B 1.0079 .0930 .2859 .032 Uiso calc R 1 . . H H61C .7968 .0715 .2986 .032 Uiso calc R 1 . . H H7A .8894 .3363 .2503 .020 Uiso calc R 1 . . H H7B .6780 .3148 .2769 .020 Uiso calc R 1 . . H H1 -.2516 .5745 .6422 .030 Uiso calc R 1 . . H H13 -.4335 .8914 .6955 .026 Uiso calc R 1 . . H H14 -.4119 .9972 .8645 .029 Uiso calc R 1 . . H H15 -.2762 .8682 1.0240 .030 Uiso calc R 1 . . H H16 -.1786 .6320 1.0167 .027 Uiso calc R 1 . . H H23 .0010 .1936 .7168 .024 Uiso calc R 1 . . H H25 -.2441 .1958 1.0569 .030 Uiso calc R 1 . . H H24 -.0765 .0757 .8992 .028 Uiso calc R 1 . . H H26 -.3194 .4344 1.0330 .027 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 N1 .0150(4) .0163(4) .0145(5) -.0012(3) -.0015(4) -.0014(3) C2 .0175(5) .0184(5) .0143(6) -.0008(4) -.0005(4) .0010(4) C3 .0179(5) .0168(5) .0185(6) -.0027(4) .0008(4) .0010(4) N4 .0149(4) .0169(4) .0158(5) -.0025(3) -.0004(4) -.0035(4) C5 .0183(5) .0150(5) .0177(6) -.0027(4) -.0018(4) -.0017(4) C6 .0159(5) .0161(5) .0171(6) -.0011(4) -.0017(4) -.0028(4) N6 .0164(5) .0202(5) .0194(5) -.0012(4) -.0021(4) -.0033(4) C61 .0219(6) .0181(5) .0238(7) -.0001(4) -.0018(5) -.0063(5) C7 .0173(5) .0171(5) .0155(6) -.0016(4) -.0008(4) -.0042(4) O1 .0185(4) .0213(4) .0196(4) -.0010(3) -.0051(3) -.0043(3) C11 .0129(5) .0218(5) .0183(6) -.0031(4) .0011(4) -.0042(4) C12 .0128(5) .0220(5) .0208(6) -.0040(4) -.0006(4) -.0050(4) C13 .0169(5) .0208(5) .0263(7) -.0024(4) -.0037(5) -.0029(5) C14 .0183(6) .0230(6) .0323(7) -.0035(4) .0005(5) -.0092(5) C15 .0224(6) .0290(6) .0258(7) -.0054(5) .0006(5) -.0122(5) C16 .0195(6) .0282(6) .0192(6) -.0044(5) -.0008(5) -.0056(5) O2 .0187(4) .0186(4) .0152(4) -.0038(3) -.0010(3) -.0012(3) C21 .0149(5) .0213(5) .0178(6) -.0041(4) -.0027(4) -.0024(4) C22 .0144(5) .0191(5) .0171(6) -.0051(4) -.0040(4) -.0011(4) C23 .0206(6) .0199(5) .0207(6) -.0041(4) -.0049(5) -.0025(4) C25 .0267(6) .0278(6) .0217(7) -.0105(5) -.0032(5) .0041(5) C24 .0256(6) .0212(6) .0256(7) -.0079(5) -.0066(5) .0014(5) C26 .0204(6) .0287(6) .0182(6) -.0060(5) -.0002(5) -.0015(5) 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 N1 C2 . 1.4908(14) y N1 H1A . .92 no N1 H1B . .92 no C2 C3 . 1.5142(16) y C2 H2A . .99 no C2 H2B . .99 no C3 N4 . 1.4713(14) y C3 H3A . .99 no C3 H3B . .99 no N4 C5 . 1.4748(14) y N4 H4A . .92 no C5 C6 . 1.5343(15) y C5 H5A . .99 no C5 H5B . .99 no C6 C7 . 1.5436(16) y C7 N1 2_666 1.4960(14) y C6 N6 . 1.4668(15) y C6 C61 . 1.5317(15) y N6 H6A . .9100 no N6 H6B . .9100 no C61 H61A . .98 no C61 H61B . .98 no C61 H61C . .98 no C7 H7A . .99 no C7 H7B . .99 no O1 C12 . 1.3590(14) y O1 H1 . .84 no C11 C16 . 1.4054(17) no C11 C12 . 1.4111(17) no C11 C21 . 1.4927(16) y C12 C13 . 1.4028(16) no C13 C14 . 1.3846(18) no C13 H13 . .95 no C14 C15 . 1.386(2) no C14 H14 . .9500 no C15 C16 . 1.3893(17) no C15 H15 . .95 no C16 H16 . .95 no O2 C22 . 1.3490(14) y C21 C26 . 1.4045(17) no C21 C22 . 1.4180(16) no C22 C23 . 1.4120(16) no C23 C24 . 1.3870(17) no C23 H23 . .95 no C25 C26 . 1.3854(18) no C25 C24 . 1.3881(19) no C25 H25 . .95 no C24 H24 . .95 no C26 H26 . .95 no _cod_database_code 2011125