#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010180.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_2010180
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1807
_journal_page_last  1809
_publ_section_title
;
Bis(pyridiniopropionate) Hydrogen Bromide
;
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Chen, X.-M.'
  'Mak, T.C.W.'
_chemical_formula_moiety  'C16 H18 N2 O4,H1 Br1'
_chemical_formula_sum            'C16 H19 Br N2 O4'
_[local]_cod_chemical_formula_sum_orig 'C16 H19 Br1 N2 O4'
_chemical_formula_weight  383.2
_symmetry_cell_setting  monoclinic
_cell_length_a  32.108(6)
_cell_length_b  9.244(2)
_cell_length_c  12.043(3)
_cell_angle_alpha  90.
_cell_angle_beta  103.63(2)
_cell_angle_gamma  90.
_cell_volume  3474.0(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.465
_refine_ls_R_factor_obs  0.061
_refine_ls_wR_factor_obs  0.076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Br(1) .56560(2) .32825(6) 1.04460(5) .0544(2)
  O(12) .37950(10)
  .1116(4) .7692(4) .058(2)
  O(11) .35290(10)
  .3259(4) .7087(4) .0580(10)
  C(11) .3834(2) .2407(5) .7512(4) .042(2)
  C(12) .4273(2) .3118(5) .7801(5) .046(2)
  C(13) .4621(2) .2206(6) .8562(4) .048(2)
  N(1) .45270(10)
  .1947(4) .9697(4) .0420(10)
  C(14) .4557(2) .3040(5) 1.0434(5) .051(2)
  C(15) .4454(2) .2832(7) 1.1471(5) .062(2)
  C(16) .4317(2) .1477(7) 1.1717(5) .067(3)
  C(17) .4290(2) .0384(7) 1.0953(5) .072(3)
  C(18) .4405(2) .0607(6) .9940(5) .054(2)
  O(21) .28140(10)
  .2180(4) .6513(3) .0540(10)
  O(22) .25740(10)
  .4203(4) .7114(4) .067(2)
  C(21) .2518(2) .3002(5) .6700(4) .041(2)
  C(22) .2069(2) .2363(6) .6324(5) .050(2)
  C(23) .1732(2) .3149(6) .6808(5) .051(2)
  N(2) .17760(10)
  .2818(4) .8029(4) .0420(10)
  C(24) .1640(2) .1536(5) .8303(5) .054(2)
  C(25) .1663(2) .1194(7) .9425(6) .067(3)
  C(26) .1835(2) .2154(8) 1.0259(6) .072(3)
  C(27) .1982(2) .3469(8) .9970(6) .071(3)
  C(28) .1947(2) .3795(6) .8835(5) .058(2)
  H(1) .3176 .2813 .6730 .080
  H(12A) .4254 .4012 .8191 .080
  H(12B) .4354 .3343 .7103 .080
  H(13A) .4895 .2674 .8663 .080
  H(13B) .4636 .1292 .8194 .080
  H(14) .4659 .3963 1.0244 .080
  H(15) .4476 .3610 1.2010 .080
  H(16) .4240 .1307 1.2430 .080
  H(17) .4188 -.0550 1.1115 .080
  H(18) .4401 -.0170 .9409 .080
  H(22A) .2078 .1365 .6549 .080
  H(22B) .1983 .2397 .5505 .080
  H(23A) .1451 .2867 .6391 .080
  H(23B) .1760 .4174 .6718 .080
  H(24) .1522 .0862 .7706 .080
  H(25) .1557 .0279 .9617 .080
  H(26) .1856 .1924 1.1048 .080
  H(27) .2108 .4154 1.0552 .080
  H(28) .2044 .4713 .8620 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O(12) C(11) 1.225(6) yes
  C(11) C(12) 1.522(7) yes
  C(13) N(1) 1.488(7) yes
  N(1) C(18) 1.350(7) yes
  C(15) C(16) 1.383(9) yes
  C(17) C(18) 1.371(10) yes
  O(22) C(21) 1.213(6) yes
  C(22) C(23) 1.529(8) yes
  N(2) C(24) 1.331(7) yes
  C(24) C(25) 1.372(9) yes
  C(26) C(27) 1.378(10) yes
  O(11) C(11) 1.265(6) yes
  C(12) C(13) 1.522(7) yes
  N(1) C(14) 1.333(7) yes
  C(14) C(15) 1.379(9) yes
  C(16) C(17) 1.355(9) yes
  O(21) C(21) 1.276(6) yes
  C(21) C(22) 1.524(7) yes
  C(23) N(2) 1.475(7) yes
  N(2) C(28) 1.344(7) yes
  C(25) C(26) 1.357(9) yes
  C(27) C(28) 1.379(10) yes
_cod_database_code 2010180