#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200279.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_2200279 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o516 _journal_page_last o518 _publ_section_title ; (3-Methylbut-2-enyl)ammonium chloride ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kruszynski, Rafal' 'Czestkowski Wojciech' . _chemical_formula_moiety 'C5 H12 N 1+, Cl 1-' _chemical_formula_sum 'C5 H12 Cl N' _chemical_formula_iupac 'C5 H12 N 1+, Cl 1-' _chemical_formula_weight 121.61 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.1286(12) _cell_length_b 5.8874(7) _cell_length_c 8.8335(9) _cell_angle_alpha 90.00 _cell_angle_beta 94.321(8) _cell_angle_gamma 90.00 _cell_volume 732.69(13) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _exptl_crystal_density_diffrn 1.102 _diffrn_ambient_temperature 291.0(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 Cl1 .08877(4) .25531(7) .56750(6) .0435(3) Uani d . 1 . . Cl N1 -.08159(14) .2554(2) .7868(2) .0433(5) Uani d . 1 . . N H1A -.0306 .2573 .7333 .065 Uiso calc R 1 . . H H1B -.0798 .1327 .8458 .065 Uiso calc R 1 . . H H1C -.0821 .3795 .8442 .065 Uiso calc R 1 . . H C1 -.16857(19) .2496(3) .6816(3) .0496(6) Uani d . 1 . . C H1D -.1674 .1156 .6179 .060 Uiso calc R 1 . . H H1E -.1699 .3821 .6162 .060 Uiso calc R 1 . . H C2 -.25574(19) .2462(3) .7669(3) .0508(6) Uani d . 1 . . C H2 -.2637 .1208 .8287 .061 Uiso calc R 1 . . H C3 -.32232(17) .4016(4) .7638(3) .0621(7) Uani d . 1 . . C C4 -.3200(2) .6189(5) .6750(5) .0925(11) Uani d . 1 . . C H4A -.2612 .6290 .6277 .139 Uiso calc R 1 . . H H4B -.3255 .7456 .7421 .139 Uiso calc R 1 . . H H4C -.3720 .6209 .5984 .139 Uiso calc R 1 . . H C5 -.4071(2) .3760(8) .8573(5) .1029(12) Uani d . 1 . . C H5A -.4043 .2312 .9073 .154 Uiso calc R 1 . . H H5B -.4644 .3858 .7921 .154 Uiso calc R 1 . . H H5C -.4063 .4948 .9318 .154 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 .0506(4) .0305(4) .0504(4) .00036(17) .0112(3) .00028(17) N1 .0484(11) .0327(10) .0503(11) .0011(6) .0146(9) -.0007(6) C1 .0598(15) .0448(14) .0449(13) .0041(8) .0081(11) -.0012(8) C2 .0487(13) .0428(14) .0607(15) -.0058(8) .0028(11) .0030(9) C3 .0517(13) .0588(15) .0761(17) -.0045(11) .0064(12) -.0127(12) C4 .081(2) .0606(18) .137(3) .0132(15) .015(2) .0048(18) C5 .0607(19) .122(3) .130(3) -.0042(17) .0281(19) .003(2) 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 . 1.484(3) ? N1 H1A . .8900 ? N1 H1B . .8900 ? N1 H1C . .8900 ? C1 C2 . 1.492(4) ? C1 H1D . .9700 ? C1 H1E . .9700 ? C2 C3 . 1.311(4) ? C2 H2 . .9300 ? C3 C4 . 1.502(4) ? C3 C5 . 1.513(4) ? C4 H4A . .9600 ? C4 H4B . .9600 ? C4 H4C . .9600 ? C5 H5A . .9600 ? C5 H5B . .9600 ? C5 H5C . .9600 ? _cod_database_code 2200279