#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008389.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_2008389
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  536
_journal_page_last  538
_publ_section_title
;
5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5 potassium salt
monohydrate
;
loop_
_publ_author_name
  'Shinya Matsumoto'
  'Kaname Yumura'
  'Hiroyuki Otani'
  'Jin Mizuguchi'
_chemical_formula_moiety  '[K(C26H27N2O6)].H2O'
_chemical_formula_sum  'C26 H29 K N2 O7'
_chemical_formula_weight  520.62
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a  9.245(2)
_cell_length_b  16.226(2)
_cell_length_c  8.828(2)
_cell_angle_alpha  92.410(10)
_cell_angle_beta  98.17(2)
_cell_angle_gamma  78.080(10)
_cell_volume  1282.3(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.348
_exptl_crystal_density_meas  1.320
_diffrn_ambient_temperature  296.2
_refine_ls_R_factor_obs  0.0556
_refine_ls_wR_factor_obs  0.0605
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
_atom_site_refinement_flags
_atom_site_occupancy
  K1 0.12850(8) 0.18149(5) 0.59313(8) 0.0558(2) Uani d . . 1.00
  O1 0.4164(2) 0.11530(10)
  0.6152(2) 0.0483(6) Uani d . . 1.00
  O2 0.2548(2) 0.13850(10)
  0.9047(2) 0.0504(6) Uani d . . 1.00
  O3 -0.0089(2) 0.0822(2) 0.7645(3) 0.0559(6) Uani d . . 1.00
  O4 -0.1410(3) 0.1453(2) 0.4740(3) 0.0635(7) Uani d . . 1.00
  O5 0.0252(2) 0.2144(2) 0.2810(3) 0.0569(7) Uani d . . 1.00
  O6 0.2880(2) 0.26970(10)
  0.4142(2) 0.0468(6) Uani d . . 1.00
  O7 0.4314(4) 0.0512(2) 0.3179(3) 0.0793(9) Uani d . . 1.00
  N1 0.9812(4) 0.6401(2) 1.3659(4) 0.0810(10)
  Uani d . . 1.00
  N2 0.6704(4) 0.5307(2) 1.5893(3) 0.0730(10)
  Uani d . . 1.00
  C1 0.4711(3) 0.1820(2) 0.8549(3) 0.0407(7) Uani d . . 1.00
  C2 0.4587(3) 0.1779(2) 0.6915(3) 0.0400(7) Uani d . . 1.00
  C3 0.4889(3) 0.2483(2) 0.6176(3) 0.0405(7) Uani d . . 1.00
  C4 0.5461(3) 0.3100(2) 0.7019(3) 0.0425(7) Uani d . . 1.00
  C5 0.5703(3) 0.3105(2) 0.8626(3) 0.0416(7) Uani d . . 1.00
  C6 0.5248(3) 0.2467(2) 0.9354(3) 0.0430(7) Uani d . . 1.00
  C7 0.6366(4) 0.4546(2) 1.2058(3) 0.0481(8) Uani d . . 1.00
  C8 0.5903(3) 0.4021(2) 1.0962(3) 0.0461(8) Uani d . . 1.00
  C9 0.6365(3) 0.3764(2) 0.9493(3) 0.0423(7) Uani d . . 1.00
  C10 0.7345(4) 0.4127(2) 0.8852(3) 0.0489(8) Uani d . . 1.00
  C11 0.8024(4) 0.4804(2) 0.9404(4) 0.0533(9) Uani d . . 1.00
  C12 0.8098(4) 0.5202(2) 1.0784(4) 0.0524(9) Uani d . . 1.00
  C13 0.7475(3) 0.5053(2) 1.2115(3) 0.0458(8) Uani d . . 1.00
  C14 0.7887(4) 0.5456(2) 1.3488(4) 0.0490(8) Uani d . . 1.00
  C15 0.8950(4) 0.5984(2) 1.3597(4) 0.0600(10)
  Uani d . . 1.00
  C16 0.7241(4) 0.5375(2) 1.4831(4) 0.0554(9) Uani d . . 1.00
  C17 0.4148(4) 0.1183(2) 0.9348(3) 0.0459(8) Uani d . . 1.00
  C18 0.1869(4) 0.0807(2) 0.9713(4) 0.0585(10) Uani d . . 1.00
  C19 0.0229(4) 0.1029(3) 0.9211(4) 0.0610(10)
  Uani d . . 1.00
  C20 -0.1656(4) 0.0948(3) 0.7129(5) 0.0650(10)
  Uani d . . 1.00
  C21 -0.1894(4) 0.0809(3) 0.5451(5) 0.0630(10)
  Uani d . . 1.00
  C22 -0.1705(4) 0.1444(3) 0.3126(4) 0.0670(10)
  Uani d . . 1.00
  C23 -0.1323(4) 0.2209(3) 0.2541(4) 0.0680(10)
  Uani d . . 1.00
  C24 0.0703(4) 0.2860(2) 0.2300(4) 0.0620(10)
  Uani d . . 1.00
  C25 0.2384(4) 0.2713(2) 0.2549(3) 0.0547(9) Uani d . . 1.00
  C26 0.4486(3) 0.2542(2) 0.4474(3) 0.0446(8) Uani d . . 1.00
  H4 0.5707 0.3543 0.6494 0.0514 Uiso calc . . 1.00
  H6 0.5316 0.2480 1.0435 0.0513 Uiso calc . . 1.00
  H7 0.5877 0.4588 1.2943 0.0581 Uiso calc . . 1.00
  H7Ob 0.4697 0.0050 0.3343 0.0837 Uiso calc . . 1.00
  H7Oa 0.4029 0.0786 0.4089 0.0837 Uiso calc . . 1.00
  H8 0.5123 0.3769 1.1201 0.0549 Uiso calc . . 1.00
  H10 0.7606 0.3889 0.7903 0.0579 Uiso calc . . 1.00
  H11 0.8519 0.5020 0.8679 0.0643 Uiso calc . . 1.00
  H12 0.8639 0.5641 1.0879 0.0643 Uiso calc . . 1.00
  H17a 0.4485 0.1198 1.0426 0.0552 Uiso calc . . 1.00
  H17b 0.4527 0.0628 0.8972 0.0552 Uiso calc . . 1.00
  H18a 0.2240 0.0244 0.9369 0.0699 Uiso calc . . 1.00
  H18b 0.2080 0.0825 1.0802 0.0699 Uiso calc . . 1.00
  H19a -0.0121 0.1630 0.9365 0.0724 Uiso calc . . 1.00
  H19b -0.0297 0.0746 0.9819 0.0724 Uiso calc . . 1.00
  H20a -0.2099 0.0573 0.7649 0.0783 Uiso calc . . 1.00
  H20b -0.2133 0.1516 0.7381 0.0783 Uiso calc . . 1.00
  H21a -0.2918 0.0813 0.5074 0.0760 Uiso calc . . 1.00
  H21b -0.1318 0.0267 0.5186 0.0760 Uiso calc . . 1.00
  H22a -0.1105 0.0946 0.2725 0.0787 Uiso calc . . 1.00
  H22b -0.2731 0.1421 0.2804 0.0787 Uiso calc . . 1.00
  H23a -0.1806 0.2700 0.3087 0.0831 Uiso calc . . 1.00
  H23b -0.1685 0.2283 0.1484 0.0831 Uiso calc . . 1.00
  H24a 0.0307 0.2967 0.1250 0.0743 Uiso calc . . 1.00
  H24b 0.0293 0.3357 0.2884 0.0743 Uiso calc . . 1.00
  H25a 0.2717 0.3153 0.2084 0.0660 Uiso calc . . 1.00
  H25b 0.2779 0.2190 0.2075 0.0660 Uiso calc . . 1.00
  H26a 0.4926 0.2026 0.3994 0.0536 Uiso calc . . 1.00
  H26b 0.4865 0.2989 0.4098 0.0536 Uiso calc . . 1.00
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
  K1 0.0512(4) 0.0679(4) 0.0500(4) -0.0189(3) 0.0005(3) 0.0084(3)
  O1 0.0590(10)
  0.0450(10)
  0.0410(10)
  -0.0095(10) 0.0097(9) -0.0032(8)
  O2 0.0490(10)
  0.0560(10)
  0.0490(10)
  -0.0170(10)
  0.0052(9) 0.0125(10)
  O3 0.0410(10)
  0.0720(10)
  0.0550(10)
  -0.0120(10)
  0.0050(10) -0.0020(10)
  O4 0.0560(10)
  0.086(2) 0.0540(10)
  -0.0250(10)
  0.0080(10)
  -0.0020(10)
  O5 0.0420(10)
  0.0720(10)
  0.0540(10)
  -0.0080(10)
  0.0000(10) 0.0090(10)
  O6 0.0470(10)
  0.0610(10)
  0.0313(9) -0.0092(10) 0.0033(8) 0.0019(8)
  O7 0.122(3) 0.0590(10)
  0.0430(10)
  0.002(2) -0.0020(10)
  0.0010(10)
  N1 0.072(2) 0.090(2) 0.090(3) -0.034(2) 0.027(2) -0.035(2)
  N2 0.101(3) 0.076(2) 0.046(2) -0.022(2) 0.011(2) 0.0020(10)
  C1 0.0360(10)
  0.0460(10)
  0.0380(10)
  -0.0040(10)
  0.0060(10)
  0.0060(10)
  C2 0.0380(10)
  0.0420(10)
  0.0370(10)
  -0.0010(10)
  0.0060(10)
  0.0020(10)
  C3 0.0410(10)
  0.0450(10)
  0.0340(10)
  -0.0040(10)
  0.0070(10)
  0.0020(10)
  C4 0.0400(10)
  0.0480(10)
  0.0400(10)
  -0.0060(10)
  0.0070(10)
  0.0060(10)
  C5 0.0380(10)
  0.0460(10)
  0.0410(10)
  -0.0060(10)
  0.0050(10)
  0.0030(10)
  C6 0.0410(10)
  0.054(2) 0.0320(10)
  -0.0080(10)
  0.0040(10)
  0.0020(10)
  C7 0.053(2) 0.053(2) 0.0400(10)
  -0.0090(10)
  0.0130(10)
  -0.0010(10)
  C8 0.043(2) 0.053(2) 0.044(2) -0.0110(10)
  0.0080(10)
  0.0030(10)
  C9 0.0380(10)
  0.050(2) 0.0390(10)
  -0.0080(10)
  0.0040(10)
  0.0040(10)
  C10 0.048(2) 0.062(2) 0.0400(10)
  -0.0180(10)
  0.0090(10)
  -0.0020(10)
  C11 0.050(2) 0.071(2) 0.044(2) -0.021(2) 0.0090(10)
  0.0040(10)
  C12 0.050(2) 0.062(2) 0.050(2) -0.021(2) 0.0080(10)
  -0.0010(10)
  C13 0.044(2) 0.0460(10)
  0.046(2) -0.0070(10)
  0.0050(10)
  0.0010(10)
  C14 0.046(2) 0.050(2) 0.049(2) -0.0070(10)
  0.0050(10)
  -0.0030(10)
  C15 0.056(2) 0.065(2) 0.060(2) -0.014(2) 0.012(2) -0.018(2)
  C16 0.067(2) 0.054(2) 0.042(2) -0.009(2) 0.0000(10)
  0.0030(10)
  C17 0.052(2) 0.049(2) 0.0370(10)
  -0.0110(10)
  0.0030(10)
  0.0060(10)
  C18 0.068(2) 0.069(2) 0.047(2) -0.036(2) 0.0020(10)
  0.015(2)
  C19 0.062(2) 0.073(2) 0.056(2) -0.027(2) 0.017(2) 0.001(2)
  C20 0.041(2) 0.087(3) 0.070(2) -0.015(2) 0.010(2) 0.013(2)
  C21 0.041(2) 0.073(2) 0.078(2) -0.017(2) 0.001(2) 0.006(2)
  C22 0.041(2) 0.105(3) 0.055(2) -0.015(2) 0.0030(10)
  -0.003(2)
  C23 0.042(2) 0.102(3) 0.052(2) -0.002(2) -0.0030(10)
  0.008(2)
  C24 0.066(2) 0.068(2) 0.045(2) -0.009(2) -0.010(2) 0.013(2)
  C25 0.065(2) 0.070(2) 0.0320(10)
  -0.021(2) 0.0010(10)
  0.0060(10)
  C26 0.049(2) 0.050(2) 0.0360(10)
  -0.0100(10)
  0.0100(10)
  0.0000(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
  K1 O1 1_555 1_555 2.639(2) no
  K1 O2 1_555 1_555 2.885(2) no
  K1 O3 1_555 1_555 2.845(3) no
  K1 O4 1_555 1_555 2.732(3) no
  K1 O5 1_555 1_555 2.820(2) no
  K1 O6 1_555 1_555 2.905(2) no
  K1 N1 1_555 2_667 2.889(4) no
  K1 C2 1_555 1_555 3.042(3) no
  O1 C2 1_555 1_555 1.293(3) yes
  O2 C17 1_555 1_555 1.436(4) no
  O2 C18 1_555 1_555 1.419(3) no
  O3 C19 1_555 1_555 1.413(4) no
  O3 C20 1_555 1_555 1.431(4) no
  O4 C21 1_555 1_555 1.420(4) no
  O4 C22 1_555 1_555 1.412(4) no
  O5 C23 1_555 1_555 1.425(4) no
  O5 C24 1_555 1_555 1.423(4) no
  O6 C25 1_555 1_555 1.416(3) no
  O6 C26 1_555 1_555 1.442(4) no
  O7 H7Ob 1_555 1_555 0.770 no
  O7 H7Oa 1_555 1_555 0.946 no
  N1 C15 1_555 1_555 1.141(5) yes
  N2 C16 1_555 1_555 1.141(5) yes
  C1 C2 1_555 1_555 1.431(4) yes
  C1 C6 1_555 1_555 1.380(4) yes
  C1 C17 1_555 1_555 1.491(4) no
  C2 C3 1_555 1_555 1.433(4) yes
  C3 C4 1_555 1_555 1.371(4) yes
  C3 C26 1_555 1_555 1.498(4) no
  C4 C5 1_555 1_555 1.405(4) yes
  C4 H4 1_555 1_555 0.953 no
  C5 C6 1_555 1_555 1.405(4) yes
  C5 C9 1_555 1_555 1.474(4) yes
  C6 H6 1_555 1_555 0.947 no
  C7 C8 1_555 1_555 1.345(4) yes
  C7 C13 1_555 1_555 1.436(4) yes
  C7 H7 1_555 1_555 0.950 no
  C8 C9 1_555 1_555 1.441(4) yes
  C8 H8 1_555 1_555 0.950 no
  C9 C10 1_555 1_555 1.372(4) yes
  C10 C11 1_555 1_555 1.411(4) yes
  C10 H10 1_555 1_555 0.949 no
  C11 C12 1_555 1_555 1.354(4) yes
  C11 H11 1_555 1_555 0.954 no
  C12 C13 1_555 1_555 1.429(4) yes
  C12 H12 1_555 1_555 0.946 no
  C13 C14 1_555 1_555 1.395(4) yes
  C14 C15 1_555 1_555 1.422(5) yes
  C14 C16 1_555 1_555 1.423(4) yes
  C17 H17a 1_555 1_555 0.960 no
  C17 H17b 1_555 1_555 0.961 no
  C18 C19 1_555 1_555 1.490(5) no
  C18 H18a 1_555 1_555 0.960 no
  C18 H18b 1_555 1_555 0.955 no
  C19 H19a 1_555 1_555 0.971 no
  C19 H19b 1_555 1_555 0.961 no
  C20 C21 1_555 1_555 1.481(6) no
  C20 H20a 1_555 1_555 0.963 no
  C20 H20b 1_555 1_555 0.967 no
  C21 H21a 1_555 1_555 0.956 no
  C21 H21b 1_555 1_555 0.968 no
  C22 C23 1_555 1_555 1.489(6) no
  C22 H22a 1_555 1_555 0.966 no
  C22 H22b 1_555 1_555 0.959 no
  C23 H23a 1_555 1_555 0.975 no
  C23 H23b 1_555 1_555 0.949 no
  C24 C25 1_555 1_555 1.508(5) no
  C24 H24a 1_555 1_555 0.956 no
  C24 H24b 1_555 1_555 0.976 no
  C25 H25a 1_555 1_555 0.961 no
  C25 H25b 1_555 1_555 0.956 no
  C26 H26a 1_555 1_555 0.961 no
  C26 H26b 1_555 1_555 0.958 no
_cod_database_code 2008389