#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012410.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_2012410
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o14
_journal_page_last  o15
_publ_section_title
;
Bis[2-(2-hydroxyphenoxy)ethyl]ether methanol solvate (1/1)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "Thu\'ery, Pierre"
  'Nierlich, Martine'
  'Masci, Bernardo'
_chemical_formula_moiety  'C16 H18 O5, C H4 O'
_chemical_formula_sum  'C17 H22 O6'
_chemical_formula_weight  322.35
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.8638(7)
_cell_length_b  9.6264(5)
_cell_length_c  15.9399(9)
_cell_angle_alpha  90.00
_cell_angle_beta  94.270(3)
_cell_angle_gamma  90.00
_cell_volume  1662.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.288
_diffrn_ambient_temperature  100(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  .49490(13)  .21467(15)  -.00582(9)  .0362(4) Uani d . 1 . . O
  H1  .4672  .2636  .0372  .043 Uiso d R 1 . . H
  O2  .62048(11)  .35906(13)  .11635(8)  .0272(3) Uani d . 1 . . O
  O3  .49235(12)  .44762(13)  .24994(8)  .0270(3) Uani d . 1 . . O
  O4  .24949(11)  .36477(13)  .27016(8)  .0270(3) Uani d . 1 . . O
  O5  .14137(12)  .20741(14)  .14692(8)  .0320(3) Uani d . 1 . . O
  H5  .2210  .2565  .1439  .038 Uiso d R 1 . . H
  C1  .61996(18)  .1992(2)  .00656(12)  .0279(4) Uani d . 1 . . C
  C2  .67928(18)  .1102(2)  -.04486(12)  .0332(5) Uani d . 1 . . C
  H2  .6336  .0623  -.0872  .040 Uiso calc R 1 . . H
  C3  .80598(19)  .0910(2)  -.03439(13)  .0332(5) Uani d . 1 . . C
  H3  .8450  .0308  -.0696  .040 Uiso calc R 1 . . H
  C4  .87403(19)  .16201(19)  .02877(12)  .0309(5) Uani d . 1 . . C
  H4  .9590  .1490  .0362  .037 Uiso calc R 1 . . H
  C5  .81592(18)  .2529(2)  .08129(12)  .0276(4) Uani d . 1 . . C
  H5A  .8618  .3004  .1237  .033 Uiso calc R 1 . . H
  C6  .68984(17)  .27176(19)  .06988(11)  .0249(4) Uani d . 1 . . C
  C7  .68325(18)  .4313(2)  .18555(12)  .0287(4) Uani d . 1 . . C
  H7A  .7524  .4834  .1666  .034 Uiso calc R 1 . . H
  H7B  .7143  .3659  .2283  .034 Uiso calc R 1 . . H
  C8  .59168(18)  .5277(2)  .22049(13)  .0299(5) Uani d . 1 . . C
  H8A  .6313  .5812  .2665  .036 Uiso calc R 1 . . H
  H8B  .5600  .5919  .1772  .036 Uiso calc R 1 . . H
  C9  .40896(18)  .53039(19)  .29455(12)  .0293(5) Uani d . 1 . . C
  H9A  .3629  .5922  .2558  .035 Uiso calc R 1 . . H
  H9B  .4549  .5865  .3366  .035 Uiso calc R 1 . . H
  C10  .32203(17)  .4364(2)  .33606(12)  .0276(4) Uani d . 1 . . C
  H10A  .2689  .4901  .3701  .033 Uiso calc R 1 . . H
  H10B  .3678  .3703  .3721  .033 Uiso calc R 1 . . H
  C11  .16499(17)  .26858(18)  .29434(12)  .0253(4) Uani d . 1 . . C
  C12  .11061(17)  .18857(19)  .22800(12)  .0261(4) Uani d . 1 . . C
  C13  .02417(17)  .0889(2)  .24427(13)  .0315(5) Uani d . 1 . . C
  H13  -.0126  .0361  .2004  .038 Uiso calc R 1 . . H
  C14  -.00810(18)  .0672(2)  .32610(14)  .0340(5) Uani d . 1 . . C
  H14  -.0666  .0003  .3368  .041 Uiso calc R 1 . . H
  C15  .04669(19)  .1451(2)  .39130(13)  .0336(5) Uani d . 1 . . C
  H15  .0255  .1296  .4460  .040 Uiso calc R 1 . . H
  C16  .13327(18)  .2464(2)  .37586(13)  .0310(5) Uani d . 1 . . C
  H16  .1696  .2990  .4199  .037 Uiso calc R 1 . . H
  O6  .35039(12)  .34310(13)  .10620(8)  .0294(3) Uani d . 1 . . O
  H6  .4092  .3686  .1574  .035 Uiso d R 1 . . H
  C17  .3205(2)  .4714(2)  .06243(14)  .0365(5) Uani d . 1 . . C
  H17A  .2772  .5317  .0981  .055 Uiso calc R 1 . . H
  H17B  .2692  .4521  .0121  .055 Uiso calc R 1 . . H
  H17C  .3951  .5158  .0480  .055 Uiso calc R 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  .0277(7)  .0470(9)  .0331(8)  .0022(7)  -.0028(6)  -.0137(7)
  O2  .0268(7)  .0281(7)  .0265(7)  -.0008(6)  .0000(6)  -.0054(6)
  O3  .0262(7)  .0256(7)  .0296(7)  -.0028(6)  .0047(5)  -.0045(6)
  O4  .0278(7)  .0266(7)  .0262(7)  -.0057(6)  .0001(5)  -.0017(6)
  O5  .0315(7)  .0357(8)  .0285(8)  -.0078(6)  .0004(6)  -.0019(6)
  C1  .0266(10)  .0298(10)  .0270(10)  -.0009(9)  -.0006(8)  .0004(8)
  C2  .0351(11)  .0345(11)  .0299(11)  -.0025(10)  .0014(9)  -.0076(9)
  C3  .0358(11)  .0341(11)  .0304(11)  .0027(10)  .0074(9)  -.0025(9)
  C4  .0287(10)  .0307(10)  .0336(11)  .0018(9)  .0046(8)  .0026(9)
  C5  .0279(10)  .0267(10)  .0280(10)  -.0024(9)  .0012(8)  .0014(8)
  C6  .0284(10)  .0235(9)  .0231(10)  .0011(9)  .0044(8)  .0013(8)
  C7  .0293(10)  .0295(10)  .0271(11)  -.0053(9)  .0003(8)  -.0049(8)
  C8  .0298(10)  .0275(10)  .0327(11)  -.0066(9)  .0051(9)  -.0046(8)
  C9  .0293(10)  .0245(10)  .0342(11)  .0000(9)  .0041(9)  -.0066(8)
  C10  .0264(10)  .0280(10)  .0280(11)  -.0013(9)  -.0001(8)  -.0071(8)
  C11  .0221(9)  .0208(9)  .0332(11)  .0028(8)  .0034(8)  .0013(8)
  C12  .0231(9)  .0257(9)  .0290(10)  .0018(8)  -.0005(8)  .0006(8)
  C13  .0244(11)  .0286(10)  .0408(12)  -.0021(9)  -.0016(9)  -.0030(9)
  C14  .0274(10)  .0289(11)  .0466(13)  -.0008(9)  .0082(9)  .0013(10)
  C15  .0332(11)  .0311(11)  .0377(12)  .0002(10)  .0100(9)  .0006(9)
  C16  .0316(11)  .0292(10)  .0326(11)  .0016(9)  .0050(9)  -.0045(9)
  O6  .0311(7)  .0317(7)  .0250(7)  -.0014(6)  -.0008(6)  .0027(6)
  C17  .0340(11)  .0398(12)  .0356(12)  .0055(10)  .0019(9)  .0088(10)
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 C1 . 1.366(2) ?
  O1 H1 .  .90 ?
  O2 C6 . 1.380(2) ?
  O2 C7 . 1.433(2) ?
  O3 C8 . 1.433(2) ?
  O3 C9 . 1.434(2) ?
  O4 C11 . 1.379(2) ?
  O4 C10 . 1.441(2) ?
  O5 C12 . 1.371(2) ?
  O5 H5 .  .99 ?
  C1 C2 . 1.378(3) ?
  C1 C6 . 1.403(3) ?
  C2 C3 . 1.386(3) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.384(3) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.394(3) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.380(3) ?
  C5 H5A .  .9300 ?
  C7 C8 . 1.498(3) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.497(3) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 C16 . 1.385(3) ?
  C11 C12 . 1.403(3) ?
  C12 C13 . 1.381(3) ?
  C13 C14 . 1.391(3) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.380(3) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.390(3) ?
  C15 H15 .  .9300 ?
  C16 H16 .  .9300 ?
  O6 C17 . 1.444(2) ?
  O6 H6 . 1.03 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?