#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011628.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_2011628
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e591
_journal_page_last  e591
_publ_section_title
;
Tetraammonium benzene-1,2,4,5-tetracarboxylate tetrahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Bergstrom, Christina L.'
  'Luck, Rudy L.'
  'Luehrs, Dean C.'
_chemical_formula_moiety  '4N H4 1+, C10 H2 O8 4-, 4H2 O'
_chemical_formula_sum  'C10 H26 N4 O12'
_chemical_formula_iupac  '4N H4 1+, C10 H2 O8 4-, 4H2 O'
_chemical_formula_weight  394.34
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.5590(11)
_cell_length_b  23.134(5)
_cell_length_c  6.7460(12)
_cell_angle_alpha  90
_cell_angle_beta  119.071(15)
_cell_angle_gamma  90
_cell_volume  894.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.464
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
  O11  .1805(3)  -.10106(6)  .6727(3)  .0395(4) Uani d . 1 . . O
  O12  .1771(3)  -.01462(6)  .8135(3)  .0387(4) Uani d . 1 . . O
  O51  .3712(3)  .14777(6)  .2808(2)  .0344(4) Uani d . 1 . . O
  O52  .6432(3)  .15297(6)  .6420(2)  .0330(4) Uani d . 1 . . O
  C1  .2344(3)  -.04832(8)  .7041(3)  .0259(5) Uani d . 1 . . C
  C2  .3765(3)  -.02398(8)  .6019(3)  .0215(4) Uani d . 1 . . C
  C3  .3915(3)  .03554(8)  .5839(3)  .0231(4) Uani d . 1 . . C
  C4  .5125(3)  .06009(8)  .4836(3)  .0200(4) Uani d . 1 . . C
  C5  .5114(3)  .12524(8)  .4662(3)  .0227(4) Uani d . 1 . . C
  O1  .5406(3)  .27092(8)  .5390(3)  .0502(5) Uani d . 1 . . O
  O2  .1003(4)  .18573(10)  .6593(4)  .0594(6) Uani d . 1 . . O
  N1  .6007(5)  .19466(10) 1.0217(4)  .0459(6) Uani d . 1 . . N
  N2  .0121(4)  .07855(8)  .9648(3)  .0294(4) Uani d . 1 . . N
  H31  .315(4)  .0601(8)  .640(3)  .020(5) Uiso d . 1 . . H
  H1  .580(6)  .2337(15)  .570(6)  .080(10) Uiso d . 1 . . H
  H2  .658(6)  .2897(13)  .650(5)  .062(9) Uiso d . 1 . . H
  H3  .022(7)  .1593(16)  .565(7)  .088(13) Uiso d . 1 . . H
  H4  .025(9)  .1927(19)  .740(9)  .140(19) Uiso d . 1 . . H
  H11  .584(7)  .2334(18) 1.072(7)  .106(13) Uiso d . 1 . . H
  H12  .655(8)  .1623(17) 1.134(7)  .118(14) Uiso d . 1 . . H
  H13  .711(8)  .2032(18)  .997(8)  .114(16) Uiso d . 1 . . H
  H14  .469(9)  .1830(17)  .890(8)  .118(16) Uiso d . 1 . . H
  H21  .137(5)  .1018(10) 1.072(4)  .044(7) Uiso d . 1 . . H
  H22  -.102(4)  .1022(10)  .856(4)  .034(6) Uiso d . 1 . . H
  H23  .059(5)  .0531(12)  .893(4)  .053(8) Uiso d . 1 . . H
  H24  -.053(5)  .0573(12) 1.046(5)  .067(9) Uiso 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
  O11  .0467(10)  .0235(8)  .0631(11)  -.0049(7)  .0383(9)  .0010(7)
  O12  .0506(10)  .0340(9)  .0513(10)  -.0017(7)  .0404(9)  -.0038(7)
  O51  .0349(9)  .0227(7)  .0334(8)  .0018(6)  .0071(7)  .0048(6)
  O52  .0391(9)  .0227(7)  .0299(8)  -.0049(6)  .0109(7)  -.0039(6)
  C1  .0243(10)  .0251(11)  .0299(11)  .0024(8)  .0144(9)  .0035(8)
  C2  .0206(9)  .0218(9)  .0214(9)  -.0004(8)  .0096(8)  .0004(8)
  C3  .0232(10)  .0207(10)  .0272(10)  .0023(8)  .0138(9)  -.0017(8)
  C4  .0176(9)  .0202(9)  .0201(9)  .0010(8)  .0074(8)  .0000(8)
  C5  .0217(10)  .0202(10)  .0288(11)  .0003(8)  .0142(9)  .0000(8)
  O1  .0424(11)  .0285(9)  .0587(12)  -.0029(8)  .0080(10)  -.0004(8)
  O2  .0516(12)  .0563(13)  .0663(14)  -.0114(10)  .0253(12)  .0026(11)
  N1  .0584(15)  .0396(12)  .0478(14)  .0013(11)  .0321(13)  .0027(11)
  N2  .0322(10)  .0274(10)  .0298(10)  -.0007(9)  .0159(9)  -.0011(9)
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
  O11 C1 . 1.259(2) ?
  O12 C1 . 1.251(2) ?
  O51 C5 . 1.251(2) ?
  O52 C5 . 1.252(2) ?
  C1 C2 . 1.511(3) ?
  C2 C3 . 1.390(3) ?
  C2 C4 3_656 1.404(3) ?
  C3 C4 . 1.390(3) ?
  C3 H31 .  .95(2) ?
  C4 C2 3_656 1.404(3) ?
  C4 C5 . 1.511(3) ?
  O1 H1 .  .89(3) ?
  O1 H2 .  .88(3) ?
  O2 H3 .  .85(4) ?
  O2 H4 .  .91(5) ?
  N1 H11 .  .98(4) ?
  N1 H12 . 1.00(4) ?
  N1 H13 .  .84(5) ?
  N1 H14 .  .93(5) ?
  N2 H21 .  .95(3) ?
  N2 H22 .  .93(3) ?
  N2 H23 .  .91(3) ?
  N2 H24 .  .98(3) ?
_cod_database_code 2011628