#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010291.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_2010291
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1952
_journal_page_last  1953
_publ_section_title
;
7-Hydroxy-4-methylcoumarin Monohydrate
;
loop_
_publ_author_name
  'Jasinski, Jerry P. '
  'Woudenberg, Richard C.'
_chemical_formula_moiety  'C10 H8 O3, H2 O'
_chemical_formula_sum  'C10 H10 O4'
_chemical_formula_weight  194.19
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  7.106(2)
_cell_length_b  11.335(2)
_cell_length_c  11.817(2)
_cell_angle_alpha  90
_cell_angle_beta  105.300(10)
_cell_angle_gamma  90
_cell_volume  918.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.405
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.045
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 0.8319(2) 0.16979(9) 0.50906(10) 0.0425 Uij ? ?
  O2 0.5273(3) 0.0770(2) 0.86030(10)
  0.0673 Uij ? ?
  O11 0.9597(3) 0.33960(10)
  0.57580(10)
  0.0663 Uij ? ?
  O13 0.5438(2) -0.18880(10)
  0.34400(10)
  0.0538 Uij ? ?
  C2 0.9316(3) 0.2374(2) 0.6005(2) 0.0459 Uij ? ?
  C3 0.9940(3) 0.1842(2) 0.7135(2) 0.0448 Uij ? ?
  C4 0.9563(3) 0.0707(2) 0.7328(2) 0.0394 Uij ? ?
  C5 0.7975(3) -0.1184(2) 0.6422(2) 0.0419 Uij ? ?
  C6 0.6975(3) -0.1787(2) 0.5453(2) 0.0438 Uij ? ?
  C7 0.6437(3) -0.1239(2) 0.4363(2) 0.0396 Uij ? ?
  C8 0.6915(3) -0.0070(2) 0.4257(2) 0.0374 Uij ? ?
  C9 0.7905(3) 0.05290(10)
  0.5247(2) 0.0343 Uij ? ?
  C10 0.8483(3) 0.00090(10)
  0.63550(10)
  0.0353 Uij ? ?
  C12 1.0253(4) 0.0161(2) 0.8518(2) 0.0564 Uij ? ?
  H2A 0.524(4) 0.005(3) 0.873(2) 0.089(9) Uij ? ?
  H2B 0.498(4) 0.110(3) 0.921(3) 0.100(10)
  Uij ? ?
  H3 1.070(3) 0.233(2) 0.774(2) 0.046(5) Uij ? ?
  H5 0.837(2) -0.157(2) 0.717(2) 0.051(5) Uij ? ?
  H6 0.664(3) -0.260(2) 0.549(2) 0.049(5) Uij ? ?
  H8 0.658(3) 0.032(2) 0.352(2) 0.047(5) Uij ? ?
  H12A 1.116(3) -0.049(2) 0.853(2) 0.081(8) Uij ? ?
  H12B 0.916(4) -0.011(2) 0.878(2) 0.084(8) Uij ? ?
  H12C 1.100(3) 0.073(2) 0.907(2) 0.072(7) Uij ? ?
  H13 0.522(3) -0.147(2) 0.279(2) 0.077(8) Uij ? ?
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 0.0624(9) 0.0292(6) 0.0370(7) -0.0034(6) 0.0149(6) 0.0032(5)
  O2 0.1130(10)
  0.0415(9) 0.0494(9) -0.0024(9) 0.0251(9) -0.0002(7)
  O11 0.1120(10)
  0.0327(7) 0.0562(9) -0.0145(8) 0.0253(9) -0.0024(6)
  O13 0.0709(10) 0.0395(8) 0.0464(8) -0.0110(7) 0.0074(7) -0.0040(6)
  C2 0.0650(10)
  0.0338(10) 0.0430(10)
  -0.0043(9) 0.0207(10) -0.0051(8)
  C3 0.0570(10)
  0.0410(10)
  0.0376(10) -0.0047(9) 0.0157(9) -0.0084(8)
  C4 0.0430(10)
  0.0420(10) 0.0356(9) 0.0028(8) 0.0146(8) -0.0007(8)
  C5 0.0480(10)
  0.0366(10) 0.0410(10)
  0.0037(9) 0.0119(9) 0.0110(8)
  C6 0.0520(10)
  0.0285(9) 0.0510(10)
  -0.0007(8) 0.0144(9) 0.0051(8)
  C7 0.0430(10)
  0.0337(9) 0.0428(10) 0.0002(8) 0.0125(8) -0.0027(8)
  C8 0.0470(10)
  0.0348(9) 0.0318(9) 0.0038(8) 0.0121(8) 0.0033(7)
  C9 0.0399(10) 0.0282(8) 0.0381(9) 0.0020(7) 0.0161(8) 0.0028(7)
  C10 0.0390(10)
  0.0341(9) 0.0342(9) 0.0041(8) 0.0129(8) 0.0036(7)
  C12 0.068(2) 0.0620(10)
  0.0360(10)
  0.0000(10)
  0.0080(10)
  0.0050(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 C2 . . 1.362(2) yes
  O1 C9 . . 1.380(2) yes
  O11 C2 . . 1.223(2) yes
  O13 C7 . . 1.352(2) yes
  C2 C3 . . 1.424(3) yes
  C3 C4 . . 1.346(2) yes
  C4 C10 . . 1.439(2) yes
  C4 C12 . . 1.496(3) yes
  C5 C6 . . 1.362(2) yes
  C5 C10 . . 1.407(2) yes
  C6 C7 . . 1.390(2) yes
  C7 C8 . . 1.382(2) yes
  C8 C9 . . 1.374(2) yes
  C9 C10 . . 1.395(2) yes