#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010726.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_2010726 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 284 _journal_page_last 288 _publ_section_title ; Protonation products of pentaaminopentane as novel building blocks for hydrogen-bonded networks ; loop_ _publ_author_name 'Guido J. Reiss' 'Anja Zimmer' 'Kaspar Hegetschweiler' _chemical_formula_moiety 'C5 H21 N5 4+ , 4Cl- ,H2 O' _chemical_formula_sum 'C5 H23 Cl4 N5 O' _chemical_formula_weight 311.08 _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 6.3740(10) _cell_length_b 10.588(2) _cell_length_c 11.303(2) _cell_angle_alpha 71.35(3) _cell_angle_beta 78.45(3) _cell_angle_gamma 85.97(3) _cell_volume 708.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.459 _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 -.22644(7) .30291(4) .66123(4) .03529(11) Uani d . 1 . . Cl Cl2 .24971(7) .10030(4) -.11024(3) .03921(12) Uani d . 1 . . Cl Cl3 -.22416(7) .05132(4) .37812(4) .03821(12) Uani d . 1 . . Cl Cl4 -.17143(11) .52173(7) .22431(8) .05063(18) Uani d P .88 . . Cl Cl4" -.1433(8) .4936(4) .1735(5) .0429(10) Uani d P .12 . . Cl O1 .8400(3) .25422(18) .01087(16) .0709(5) Uani d . 1 . . O H1W .9204 .2481 -.0450 .106 Uiso d R 1 . . H H2W .8448 .3188 .0242 .106 Uiso d R 1 . . H N1 .3112(3) .26730(15) .60187(13) .0349(3) Uani d . 1 . . N H11 .207(5) .292(3) .636(2) .063(4) Uiso d . 1 . . H H12 .412(5) .280(2) .636(2) .063(4) Uiso d . 1 . . H H13 .305(4) .177(3) .621(2) .063(4) Uiso d . 1 . . H N2 .0318(2) .27804(15) .40516(13) .0319(3) Uani d . 1 . . N H21 -.030(4) .282(2) .482(2) .047(3) Uiso d . 1 . . H H22 -.023(4) .214(2) .389(2) .047(3) Uiso d . 1 . . H H23 -.008(3) .358(2) .353(2) .047(3) Uiso d . 1 . . H N3 .3614(3) .45028(12) .18035(12) .0293(3) Uani d . 1 . . N H31 .438(4) .490(2) .204(2) .042(6) Uiso d . 1 . . H H32 .231(4) .479(2) .195(2) .055(7) Uiso d . 1 . . H N4 .3964(3) .28567(15) .03587(12) .0335(3) Uani d . 1 . . N H41 .350(4) .252(2) -.014(2) .050(3) Uiso d . 1 . . H H42 .534(4) .272(2) .028(2) .050(3) Uiso d . 1 . . H H43 .379(4) .373(2) .012(2) .050(3) Uiso d . 1 . . H N5 .1816(3) .00329(14) .18196(14) .0359(3) Uani d . 1 . . N H51 .049(4) .017(2) .213(2) .048(3) Uiso d . 1 . . H H52 .207(4) -.082(2) .214(2) .048(3) Uiso d . 1 . . H H53 .197(4) .023(2) .098(2) .048(3) Uiso d . 1 . . H C1 .3612(3) .33606(15) .46157(13) .0298(3) Uani d G 1 . . C H1A .5152 .3424 .4333 .039 Uiso calc R 1 . . H H1B .3028 .4259 .4433 .039 Uiso calc R 1 . . H C2 .2689(2) .26218(13) .38854(12) .0238(3) Uani d . 1 . . C H2 .3009 .1671 .4238 .029 Uiso calc R 1 . . H C3 .3751(2) .30780(13) .24639(12) .0229(3) Uani d . 1 . . C H3 .5276 .2851 .2419 .027 Uiso calc R 1 . . H C4 .2857(2) .23092(13) .17172(13) .0241(3) Uani d . 1 . . C H4 .1317 .2486 .1772 .029 Uiso calc R 1 . . H C5 .3229(3) .08066(13) .22218(14) .0301(3) Uani d . 1 . . C H5A .4710 .0607 .1922 .039 Uiso calc R 1 . . H H5B .2983 .0530 .3143 .039 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 Cl1 .0344(2) .03620(19) .0352(2) .00120(15) -.00455(15) -.01267(15) Cl2 .0477(3) .0444(2) .0267(2) -.00096(18) -.00543(16) -.01344(16) Cl3 .0367(3) .0358(2) .0400(2) -.00715(15) -.00870(16) -.00670(15) Cl4 .0329(4) .0435(4) .0739(5) .0006(2) -.0174(3) -.0119(3) Cl4" .033(2) .0291(19) .068(3) .0062(14) -.022(2) -.0117(18) O1 .0558(11) .0802(11) .0626(10) .0134(8) -.0027(8) -.0109(8) N1 .0390(10) .0420(8) .0220(6) -.0061(6) -.0075(6) -.0054(5) N2 .0272(8) .0419(7) .0285(7) -.0054(6) -.0015(5) -.0148(6) N3 .0345(9) .0241(6) .0269(6) -.0043(5) -.0056(5) -.0038(5) N4 .0406(9) .0358(7) .0244(6) -.0069(6) -.0031(6) -.0100(5) N5 .0505(11) .0286(6) .0288(7) -.0087(6) -.0066(6) -.0080(5) C1 .0332(10) .0330(7) .0215(7) -.0088(6) -.0058(6) -.0039(5) C2 .0244(8) .0230(6) .0229(6) -.0008(5) -.0046(5) -.0056(5) C3 .0216(8) .0235(6) .0226(6) .0002(5) -.0048(5) -.0056(5) C4 .0231(8) .0262(6) .0222(6) -.0001(5) -.0042(5) -.0065(5) C5 .0352(10) .0259(7) .0314(7) .0019(6) -.0106(6) -.0099(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 O1 H1W . .7463 ? O1 H2W . .7500 ? N1 C1 . 1.496(2) y N1 H11 . .77(3) ? N1 H12 . .85(3) ? N1 H13 . .91(3) ? N2 C2 . 1.489(2) y N2 H21 . .89(2) ? N2 H22 . .86(2) ? N2 H23 . .92(2) ? N3 C3 . 1.459(2) y N3 H31 . .80(2) ? N3 H32 . .87(3) ? N4 C4 . 1.499(2) y N4 H41 . .87(2) ? N4 H42 . .87(3) ? N4 H43 . .88(2) ? N5 C5 . 1.481(2) y N5 H51 . .87(2) ? N5 H52 . .87(2) ? N5 H53 . .89(2) ? C1 C2 . 1.520(2) y C1 H1A . .9700 ? C1 H1B . .9700 ? C2 C3 . 1.545(2) y C2 H2 . .9800 ? C3 C4 . 1.548(2) y C3 H3 . .9800 ? C4 C5 . 1.528(2) y C4 H4 . .9800 ? C5 H5A . .9700 ? C5 H5B . .9700 ? _cod_database_code 2010726