#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010727.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_2010727 _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 H22 N5 5+ ,3Cl- ,ZnCl4 2- ,H2O' _chemical_formula_sum 'C5 H24 Cl7 N5 O Zn' _chemical_formula_iupac '(C5 H22 N5 )Cl3 [ZnCl4] ,H2O' _chemical_formula_weight 483.81 _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 7.255(4) _cell_length_b 10.893(6) _cell_length_c 12.173(6) _cell_angle_alpha 107.49(4) _cell_angle_beta 91.52(4) _cell_angle_gamma 96.67(4) _cell_volume 909.4(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.767 _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 Zn1 .72370(3) .74869(2) .146366(17) .02069(9) Uani d . 1 . . Zn Cl1 .75753(6) .54574(4) .03299(4) .02541(11) Uani d . 1 . . Cl Cl2 .71882(8) .88982(5) .04346(4) .03432(13) Uani d . 1 . . Cl Cl3 .44423(5) .73238(4) .23242(4) .02390(11) Uani d . 1 . . Cl Cl4 .95299(5) .80924(4) .28949(4) .02242(11) Uani d . 1 . . Cl Cl5 .18610(5) .74079(4) -.12231(4) .02068(10) Uani d . 1 . . Cl Cl6 .28399(6) .89591(5) -.41628(4) .03189(13) Uani d . 1 . . Cl Cl7 .27096(6) .47144(5) -.40370(4) .02924(12) Uani d . 1 . . Cl N1 .6550(2) .82221(17) -.52099(13) .0219(3) Uani d . 1 . . N H11 .679(4) .864(3) -.569(2) .034(4) Uiso d . 1 . . H H12 .538(4) .823(3) -.505(2) .034(4) Uiso d . 1 . . H H13 .680(4) .744(3) -.551(2) .034(4) Uiso d . 1 . . H N2 .96015(19) .89237(15) -.24864(14) .0193(3) Uani d . 1 . . N H21 1.054(4) .926(3) -.276(2) .031(4) Uiso d . 1 . . H H22 1.003(3) .848(3) -.207(2) .031(4) Uiso d . 1 . . H H23 .908(4) .956(3) -.203(2) .031(4) Uiso d . 1 . . H N3 .53594(19) .83528(16) -.23390(14) .0207(3) Uani d . 1 . . N H31 .448(4) .799(3) -.198(2) .039(4) Uiso d . 1 . . H H32 .479(4) .862(3) -.281(3) .039(4) Uiso d . 1 . . H H33 .609(4) .910(3) -.176(3) .039(4) Uiso d . 1 . . H N4 .54253(19) .58922(15) -.18522(14) .0194(3) Uani d . 1 . . N H41 .571(4) .541(3) -.149(3) .041(4) Uiso d . 1 . . H H42 .464(4) .545(3) -.244(3) .041(4) Uiso d . 1 . . H H43 .483(4) .650(3) -.135(3) .041(4) Uiso d . 1 . . H N5 .9176(2) .47758(16) -.22821(15) .0224(3) Uani d . 1 . . N H51 .987(5) .424(4) -.273(3) .054(5) Uiso d . 1 . . H H52 .851(5) .439(4) -.198(3) .054(5) Uiso d . 1 . . H H53 .998(5) .527(4) -.176(3) .054(5) Uiso d . 1 . . H C1 .7748(2) .89445(17) -.41572(14) .0189(3) Uani d G 1 . . C H1A .7114 .9636 -.3688 .025 Uiso calc R 1 . . H H1B .8887 .9340 -.4379 .025 Uiso calc R 1 . . H C2 .8240(2) .80764(16) -.34304(14) .0156(3) Uani d G 1 . . C H2 .8903 .7401 -.3918 .019 Uiso calc R 1 . . H C3 .6566(2) .73795(16) -.29870(14) .0154(3) Uani d . 1 . . C H3 .5814 .6807 -.3669 .018 Uiso calc R 1 . . H C4 .7136(2) .65090(15) -.22602(13) .0151(3) Uani d . 1 . . C H4 .7949 .7042 -.1590 .018 Uiso calc R 1 . . H C5 .8171(2) .54225(18) -.29961(15) .0210(3) Uani d . 1 . . C H5A .7284 .4778 -.3542 .027 Uiso calc R 1 . . H H5B .9059 .5787 -.3433 .027 Uiso calc R 1 . . H O1 .7471(2) 1.07171(15) -.12735(13) .0298(3) Uani d D 1 . . O H1W .722(5) 1.125(3) -.151(3) .061(10) Uiso d D 1 . . H H2W .771(4) 1.107(3) -.064(2) .053(9) 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 Zn1 .02359(12) .01990(13) .02018(13) .00183(8) -.00034(8) .00903(10) Cl1 .0319(2) .0226(2) .0216(2) .00666(17) -.00143(16) .00567(18) Cl2 .0506(3) .0292(3) .0297(2) .0053(2) .0002(2) .0189(2) Cl3 .01950(18) .0262(2) .0271(2) .00038(15) -.00032(15) .01085(19) Cl4 .02072(18) .0217(2) .0238(2) .00103(15) -.00142(15) .00628(18) Cl5 .01859(17) .0202(2) .0238(2) .00257(14) .00064(14) .00756(17) Cl6 .0235(2) .0486(3) .0348(2) .0145(2) .00772(17) .0255(2) Cl7 .0325(2) .0283(2) .0245(2) .00433(18) -.00123(17) .0046(2) N1 .0225(7) .0286(8) .0160(7) .0040(6) .0001(5) .0089(7) N2 .0155(6) .0213(7) .0231(7) -.0006(5) -.0028(5) .0111(7) N3 .0167(6) .0257(8) .0256(7) .0067(6) .0042(6) .0151(7) N4 .0180(6) .0206(7) .0251(7) .0030(5) .0028(6) .0147(7) N5 .0210(6) .0188(7) .0307(8) .0048(6) .0012(6) .0116(7) C1 .0209(7) .0205(8) .0180(8) .0004(6) -.0015(6) .0111(7) C2 .0153(6) .0162(7) .0167(7) .0008(5) .0011(5) .0076(6) C3 .0150(6) .0165(7) .0163(7) .0000(6) -.0010(5) .0082(6) C4 .0142(6) .0172(7) .0157(7) .0013(6) .0002(5) .0081(6) C5 .0238(7) .0224(8) .0190(7) .0088(7) .0016(6) .0075(7) O1 .0439(8) .0253(7) .0215(7) .0097(6) .0026(6) .0069(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 Zn1 Cl2 . 2.2587(11) y Zn1 Cl4 . 2.2668(14) y Zn1 Cl1 . 2.2721(14) y Zn1 Cl3 . 2.3197(13) y N1 C1 . 1.481(2) y N1 H11 . .85(3) ? N1 H12 . .88(3) ? N1 H13 . .86(3) ? N2 C2 . 1.496(2) y N2 H21 . .85(3) ? N2 H22 . .88(3) ? N2 H23 . .88(3) ? N3 C3 . 1.504(2) y N3 H31 . .90(3) ? N3 H32 . .83(3) ? N3 H33 . .99(3) ? N4 C4 . 1.509(2) y N4 H41 . .82(3) ? N4 H42 . .88(3) ? N4 H43 . .92(3) ? N5 C5 . 1.496(2) y N5 H51 . .89(4) ? N5 H52 . .78(4) ? N5 H53 . .85(4) ? C1 C2 . 1.539(2) y C1 H1A . .9700 ? C1 H1B . .9700 ? C2 C3 . 1.552(2) y C2 H2 . .9800 ? C3 C4 . 1.559(2) y C3 H3 . .9800 ? C4 C5 . 1.540(2) y C4 H4 . .9800 ? C5 H5A . .9700 ? C5 H5B . .9700 ? O1 H1W . .76(2) ? O1 H2W . .75(2) ? _cod_database_code 2010727