data_2006301
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  967
_journal_page_last  969
_publ_section_title
;
Interwoven Hydrogen-Bonding Networks in Benzene-1,3,5-triacetic Acid
;
loop_
_publ_author_name
 'Fitzgerald, Lawrence J.'
 'Gerkin, Roger E.'
_chemical_name_common  'benzene-1,3,5-triacetic acid'
_chemical_formula_moiety  'C12 H12 O6 '
_chemical_formula_sum  'C12 H12 O6'
_chemical_formula_weight  252.22
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '1/2 -x, 1/2 +y, 1/2 -z'
 '-x,-y,-z'
 '1/2 +x, 1/2 -y, 1/2 +z'
_cell_length_a  9.994(2)
_cell_length_b  4.798(2)
_cell_length_c  24.160(3)
_cell_angle_alpha  90
_cell_angle_beta  92.94(2)
_cell_angle_gamma  90
_cell_volume  1156.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.448
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs   .057
_refine_ls_wR_factor_obs   .093
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 O1  .5032(2)  .3549(4)  .63989(8)  .0671(6) Uij ? ?
 O2  .5712(2)  .0761(4)  .70813(7)  .0632(6) Uij ? ?
 O3 1.3429(2)  -.2052(4)  .70769(7)  .0596(6) Uij ? ?
 O4 1.2691(2)  .0876(4)  .64175(7)  .0636(6) Uij ? ?
 O5  .6604(2)  -.5168(4)  .46373(7)  .0623(6) Uij ? ?
 O6  .5870(2)  -.2644(4)  .53245(8)  .0732(7) Uij ? ?
 C1  .8177(2)  .1902(4)  .64227(9)  .0362(6) Uij ? ?
 C2  .9288(2)  .0684(5)  .66888(10)  .0398(7) Uij ? ?
 C3 1.0048(2)  -.1289(5)  .64270(10)  .0427(7) Uij ? ?
 C4  .9663(2)  -.2040(5)  .58900(10)
   .0456(7) Uij ? ?
 C5  .8555(2)  -.0878(5)  .56086(9)  .0412(6) Uij ? ?
 C6  .7832(2)  .1126(5)  .58812(9)  .0392(7) Uij ? ?
 C7  .7292(2)  .3914(6)  .67180(10)
  .0446(7) Uij ? ?
 C8 1.1217(3)  -.2659(7)  .6733(2)  .0575(9) Uij ? ?
 C9  .8095(3)  -.1846(7)  .50370(10)
   .0549(9) Uij ? ?
 C10  .5929(2)  .2637(5)  .67521(9)  .0422(7) Uij ? ?
 C11 1.2517(2)  -.1090(5)  .67270(10)  .0414(7) Uij ? ?
 C12  .6745(3)  -.3251(5)  .50149(10)  .0461(7) Uij ? ?
 H2  .951(2)  .113(4)  .7075(8)  .040(6) Uiso ? ?
 H4 1.013(2)  -.341(5)  .5709(9)  .052(7) Uiso ? ?
 H6  .703(2)  .191(4)  .5700(8)  .044(6) Uiso ? ?
 H7A  .723(2)  .568(5)  .6517(9)  .053(7) Uiso ? ?
 H7B  .765(2)  .428(5)  .7101(9)  .057(7) Uiso ? ?
 H8A 1.106(3)  -.296(6)  .7130(10)
 .090(10)
  Uiso ? ?
 H8B 1.141(3)  -.433(7)  .6580(10)
 .080(10)
  Uiso ? ?
 H9A  .874(3)  -.319(6)  .4890(10)
 .081(9) Uiso ? ?
 H9B  .800(3)  -.026(6)  .4780(10)
 .080(10)
  Uiso ? ?
 H10  .410(4)  .252(7)  .6410(10)
   .140(10)
 Uiso ? ?
 H11 1.431(3)  -.102(8)  .7040(10)
 .130(10)
  Uiso ? ?
 H12  .564(4)  -.604(8)  .4660(10)
 .130(10)
  Uiso ? ?
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
 O1  .0372(10)  .0770(10)
 .0860(10)
 -.0050(10)
  -.0123(9)  .0280(10)
 O2  .0417(10)  .0900(10)
 .0560(10)
 -.0110(10)
  -.0084(8)  .0230(10)
 O3  .0387(10)  .0730(10)
 .0650(10)
 .0006(10)  -.0111(8)  .0180(10)
 O4  .0345(9)  .0680(10)
   .0870(10)
   -.0095(9)  -.0097(9)  .0300(10)
 O5  .0590(10)
  .0690(10)
  .0590(10)
  -.0100(10)
   -.0013(9)  -.0230(10)
 O6  .0540(10)
  .089(2)  .0780(10)
  -.0210(10)
   .0130(10)
   -.0350(10)
 C1  .0290(10)
  .0340(10)
  .0450(10)
  -.0085(10)  .0005(9)  -.0030(10)
 C2  .0310(10)
  .0440(10)
  .0450(10)
  -.0110(10)
   -.0036(10)  .0020(10)
 C3  .0280(10)
  .0390(10)
  .061(2)  -.0080(10)
   -.0020(10)
 .0080(10)
 C4  .0310(10)
  .0400(10)
  .067(2)  -.0020(10)
   .0120(10)
   -.0060(10)
 C5  .0340(10)
  .0460(10)
  .0440(10)
  -.0080(10)
   .0062(10)  -.0030(10)
 C6  .0290(10)
  .0410(10)
  .0470(10)
  -.0040(10)
   -.0020(10)
 .0020(10)
 C7  .0360(10)
  .045(2)  .052(2)  -.0050(10)
   -.0010(10)
 -.0110(10)
 C8  .0330(10)
  .048(2)  .090(2)  -.0020(10)
   -.0070(10)
 .017(2)
 C9  .052(2)  .064(2)  .049(2)  -.010(2)  .0080(10)
   -.014(2)
 C10  .0330(10)
   .051(2)  .0420(10)
   .0040(10)
   .0010(10)
   -.0110(10)
 C11  .0290(10)
   .0430(10)
   .0520(10)
   .0040(10)
   .0020(10)
   .0000(10)
 C12  .0510(10)
   .050(2)  .0370(10)
   -.0030(10)
 -.0040(10)
  -.0030(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 O1 C10 ? ? 1.282(3) yes
 O1 H10 ? ? 1.06(4) no
 O2 C10 ? ? 1.228(3) yes
 O3 C11 ? ? 1.296(2) yes
 O3 H11 ? ? 1.02(3) no
 O4 C11 ? ? 1.222(3) yes
 O5 C12 ? ? 1.298(3) yes
 O5 H12 ? ? 1.05(4) no
 O6 C12 ? ? 1.216(3) yes
 C1 C2 ? ? 1.384(3) no
 C1 C6 ? ? 1.387(3) no
 C1 C7 ? ? 1.513(3) yes
 C2 C3 ? ? 1.386(3) no
 C2 H2 ? ?  .97(2) no
 C3 C4 ? ? 1.382(3) no
 C3 C8 ? ? 1.502(3) yes
 C4 C5 ? ? 1.386(3) no
 C4 H4 ? ?  .93(2) no
 C5 C6 ? ? 1.389(3) no
 C5 C9 ? ? 1.507(3) yes
 C6 H6 ? ?  .96(2) no
 C7 C10 ? ? 1.499(3) yes
 C7 H7A ? ?  .98(2) no
 C7 H7B ? ?  .99(2) no
 C8 C11 ? ? 1.502(3) yes
 C8 H8A ? ?  .99(3) no
 C8 H8B ? ?  .91(3) no
 C9 C12 ? ? 1.506(3) yes
 C9 H9A ? ?  .99(3) no
 C9 H9B ? ?  .99(3) no