#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202357.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_2202357
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1324
_journal_page_last  o1326
_publ_section_title
;
5-Formyl-2-furanboronic acid at 100 K
;
_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
  'Ejsmont, Krzysztof'
  'Zaleski, Jacek'
  "Sporzy\'nski, Andrzej"
  'Lewandowski, Micha\/l'
_chemical_formula_moiety  'C5 H5 B O4'
_chemical_formula_sum  'C5 H5 B O4'
_chemical_formula_weight  139.90
_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  3.7550(8)
_cell_length_b  7.758(2)
_cell_length_c  20.694(4)
_cell_angle_alpha  90.00
_cell_angle_beta  91.31(3)
_cell_angle_gamma  90.00
_cell_volume  602.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  100.0(2)
_exptl_crystal_density_diffrn  1.542
_diffrn_ambient_temperature  100.0(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
  O1 0.4972(4) 0.36605(18) 0.16766(6) 0.0377(5) Uani d . 1 . . O
  C2 0.3680(6) 0.3652(3) 0.10461(10) 0.0370(6) Uani d . 1 . . C
  C3 0.2287(6) 0.5230(3) 0.09057(11) 0.0435(6) Uani d . 1 . . C
  C4 0.2760(6) 0.6270(3) 0.14538(11) 0.0439(6) Uani d . 1 . . C
  C5 0.4390(6) 0.5284(3) 0.19130(10) 0.0368(5) Uani d . 1 . . C
  B6 0.4052(7) 0.2001(3) 0.06251(12) 0.0404(6) Uani d . 1 . . B
  O7 0.2772(5) 0.2141(2) 0.00177(7) 0.0545(6) Uani d . 1 . . O
  O8 0.5605(5) 0.0522(2) 0.08392(8) 0.0516(6) Uani d . 1 . . O
  C9 0.5554(6) 0.5719(3) 0.25553(11) 0.0442(6) Uani d . 1 . . C
  O10 0.7116(5) 0.4754(2) 0.29327(7) 0.0550(5) Uani d . 1 . . O
  H9 0.502(6) 0.697(4) 0.2692(11) 0.058(7) Uiso d . 1 . . H
  H3 0.128(5) 0.556(3) 0.0477(11) 0.046(6) Uiso d . 1 . . H
  H4 0.209(7) 0.745(4) 0.1508(13) 0.070(8) Uiso d . 1 . . H
  H7 0.325(9) 0.114(5) -0.0258(16) 0.094(11) Uiso d . 1 . . H
  H8 0.617(7) 0.048(4) 0.1224(14) 0.065(8) 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
  O1 0.0528(9) 0.0329(8) 0.0270(8) 0.0032(7) -0.0068(6) -0.0006(6)
  C2 0.0429(12) 0.0398(12) 0.0280(11) -0.0003(10) -0.0049(9) -0.0004(9)
  C3 0.0530(14) 0.0414(13) 0.0357(13) 0.0039(11) -0.0082(10) 0.0020(10)
  C4 0.0522(14) 0.0354(12) 0.0439(13) 0.0038(11) -0.0056(11) 0.0002(10)
  C5 0.0446(12) 0.0320(12) 0.0338(12) -0.0012(9) -0.0002(9) -0.0044(9)
  B6 0.0509(15) 0.0411(14) 0.0289(13) 0.0032(12) -0.0022(10) 0.0002(10)
  O7 0.0849(13) 0.0459(10) 0.0319(9) 0.0161(9) -0.0150(8) -0.0052(7)
  O8 0.0854(13) 0.0411(10) 0.0276(9) 0.0128(9) -0.0132(8) -0.0028(7)
  C9 0.0568(15) 0.0404(13) 0.0353(13) -0.0046(11) -0.0015(11) -0.0054(10)
  O10 0.0816(13) 0.0501(11) 0.0326(9) -0.0018(9) -0.0123(8) 0.0002(7)
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
  O1 C5 . 1.371(2) y
  O1 C2 . 1.382(2) y
  C2 C3 . 1.360(3) y
  C2 B6 . 1.557(3) y
  C3 C4 . 1.400(3) y
  C3 H3 . 0.99(2) ?
  C4 C5 . 1.355(3) y
  C4 H4 . 0.95(3) ?
  C5 C9 . 1.430(3) y
  B6 O7 . 1.340(3) y
  B6 O8 . 1.357(3) y
  O7 H7 . 0.98(4) ?
  O8 H8 . 0.82(3) ?
  C9 O10 . 1.222(3) y
  C9 H9 . 1.03(3) ?
_cod_database_code 2202357