#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011053.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_2011053 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e255 _journal_page_last e256 _publ_section_title ; Two hydrochlorides of 7-methyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _publ_author_name 'Lodeiro, Carlos' 'Bastida, Rufina' "Mac\'ias, Alejandro" "Rodr\'iguez, Adolfo" 'Saint-Maurice, Andre' _chemical_formula_moiety 'C14 H26 N4 2+, 2Cl 1-, H2 O1' _chemical_formula_sum 'C14 H28 Cl2 N4 O' _chemical_formula_iupac 'C14 H26 N4 2+, 2Cl 1-, H2 O1' _chemical_formula_weight 339.30 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 16.7683(3) _cell_length_b 9.7089(2) _cell_length_c 11.116(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.9963(11) _cell_angle_gamma 90.00 _cell_volume 1809.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.246 _diffrn_ambient_temperature 293(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 Cl1 .81700(4) .83287(6) .55323(5) .04561(17) Uani d . 1 . . Cl Cl2 .58601(5) .52347(8) .53363(7) .0614(2) Uani d . 1 . . Cl O1W .9975(2) .7336(4) .5626(5) .1050(15) Uani d D 1 . . O N1 .82743(13) .7522(2) .26247(18) .0346(4) Uani d . 1 . . N N2 .68646(15) .6942(2) .3611(2) .0401(5) Uani d . 1 . . N N3 .69080(15) 1.0765(3) .36737(19) .0433(5) Uani d . 1 . . N N4 .85779(13) 1.0194(2) .2967(2) .0361(4) Uani d . 1 . . N C1 .89915(14) .7910(2) .2247(2) .0336(4) Uani d . 1 . . C C2 .94779(18) .7064(3) .1559(2) .0445(6) Uani d . 1 . . C H2 .9971 .7366 .1294 .053 Uiso calc R 1 . . H C3 .9195(2) .5747(3) .1285(3) .0534(7) Uani d . 1 . . C H3 .9502 .5152 .0828 .064 Uiso calc R 1 . . H C4 .8464(2) .5330(3) .1689(3) .0497(7) Uani d . 1 . . C H4 .8271 .4454 .1512 .060 Uiso calc R 1 . . H C5 .80172(17) .6244(2) .2370(2) .0392(5) Uani d . 1 . . C C6 .7240(2) .5816(3) .2905(3) .0526(7) Uani d . 1 . . C H6A .6876 .5534 .2264 .063 Uiso calc R 1 . . H H6B .7330 .5028 .3427 .063 Uiso calc R 1 . . H C9 .6358(2) .9925(3) .4388(3) .0557(8) Uani d . 1 . . C H9A .5987 1.0534 .4786 .067 Uiso calc R 1 . . H H9B .6663 .9445 .5008 .067 Uiso calc R 1 . . H C7 .6371(2) .7908(4) .2872(3) .0518(7) Uani d . 1 . . C H7A .6014 .7384 .2350 .062 Uiso calc R 1 . . H H7B .6717 .8452 .2367 .062 Uiso calc R 1 . . H C8 .5882(2) .8868(4) .3654(4) .0607(8) Uani d . 1 . . C H8A .5576 .8311 .4204 .073 Uiso calc R 1 . . H H8B .5506 .9358 .3139 .073 Uiso calc R 1 . . H C10 .7361(2) 1.1692(3) .4486(3) .0524(7) Uani d . 1 . . C H10A .7543 1.1174 .5185 .063 Uiso calc R 1 . . H H10B .7009 1.2413 .4764 .063 Uiso calc R 1 . . H C11 .8075(2) 1.2348(3) .3895(3) .0545(8) Uani d . 1 . . C H11A .8242 1.3135 .4374 .065 Uiso calc R 1 . . H H11B .7908 1.2689 .3110 .065 Uiso calc R 1 . . H C12 .8792(2) 1.1403(3) .3736(3) .0481(6) Uani d . 1 . . C H12A .9221 1.1913 .3368 .058 Uiso calc R 1 . . H H12B .8979 1.1083 .4518 .058 Uiso calc R 1 . . H C13 .92735(16) .9309(3) .2662(2) .0402(5) Uani d . 1 . . C H13A .9620 .9207 .3365 .048 Uiso calc R 1 . . H H13B .9577 .9743 .2032 .048 Uiso calc R 1 . . H C14 .6459(2) 1.1588(4) .2769(3) .0607(8) Uani d . 1 . . C H14A .6824 1.2130 .2312 .091 Uiso calc R 1 . . H H14B .6092 1.2185 .3169 .091 Uiso calc R 1 . . H H14C .6168 1.0981 .2238 .091 Uiso calc R 1 . . H H2NA .722(3) .745(5) .398(4) .073 Uiso d . 1 . . H H2NB .661(3) .662(5) .410(5) .073 Uiso d . 1 . . H H4NA .825(3) .979(5) .339(4) .073 Uiso d . 1 . . H H4NB .832(3) 1.051(5) .221(4) .073 Uiso d . 1 . . H H1W .963(3) .771(5) .601(4) .073 Uiso d D 1 . . H H2W 1.025(3) .794(4) .532(4) .073 Uiso d D 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 Cl1 .0499(3) .0495(3) .0371(3) .0023(3) -.0053(2) .0016(2) Cl2 .0585(4) .0587(4) .0678(5) -.0034(4) .0199(3) .0161(3) O1W .0577(18) .0572(17) .200(5) .0060(13) -.001(2) .025(2) N1 .0407(10) .0295(9) .0339(9) .0016(8) .0055(8) -.0019(7) N2 .0406(11) .0393(11) .0407(11) -.0079(9) .0088(9) -.0005(8) N3 .0471(12) .0491(12) .0337(10) .0141(10) .0020(9) .0024(8) N4 .0406(11) .0300(9) .0378(10) -.0032(8) -.0008(9) -.0037(7) C1 .0353(11) .0347(10) .0308(10) .0049(9) .0002(9) .0041(8) C2 .0447(14) .0459(13) .0431(14) .0132(11) .0074(11) .0046(10) C3 .0712(19) .0399(13) .0495(15) .0197(14) .0164(14) -.0007(11) C4 .075(2) .0271(11) .0475(14) .0054(12) .0116(14) -.0021(9) C5 .0519(14) .0292(10) .0366(12) -.0010(10) .0040(10) .0009(8) C6 .0627(18) .0345(12) .0610(17) -.0113(12) .0145(14) -.0092(11) C9 .0576(18) .0638(18) .0461(15) .0245(15) .0178(13) .0089(12) C7 .0486(15) .0597(17) .0469(15) -.0011(13) -.0046(12) .0035(12) C8 .0416(15) .068(2) .072(2) .0109(14) .0078(14) .0152(16) C10 .071(2) .0489(15) .0374(14) .0199(14) -.0006(13) -.0081(10) C11 .081(2) .0313(12) .0504(15) .0045(13) -.0126(15) -.0110(10) C12 .0581(17) .0387(12) .0471(14) -.0054(12) -.0091(12) -.0105(10) C13 .0361(12) .0421(12) .0426(13) -.0017(10) .0023(10) -.0017(9) C14 .062(2) .072(2) .0484(16) .0170(16) -.0030(14) .0131(13) 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 C1 . 1.335(3) ? N1 C5 . 1.342(3) ? N2 C7 . 1.489(4) ? N2 C6 . 1.491(4) ? N3 C9 . 1.474(4) ? N3 C10 . 1.477(4) ? N3 C14 . 1.481(4) ? N4 C12 . 1.492(3) ? N4 C13 . 1.492(3) ? C1 C2 . 1.395(4) ? C1 C13 . 1.508(4) ? C2 C3 . 1.395(4) ? C3 C4 . 1.375(5) ? C4 C5 . 1.394(4) ? C5 C6 . 1.501(4) ? C9 C8 . 1.527(6) ? C7 C8 . 1.523(5) ? C10 C11 . 1.516(5) ? C11 C12 . 1.525(5) ? _cod_database_code 2011053