data_2006414
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1043
_journal_page_last  1045
_publ_section_title
;
Tris(8-hydroxyquinolinato)iron(III) Ethanol Solvate
;
loop_
_publ_author_name
 'Pech, Lucija'
 'Bankovsky, Yurii A.'
 'Kemme, Andrejs'
 'Lejejs, Janis'
_chemical_formula_moiety  'C27 H18 Fe N3 O3 , C2 H6 O'
_chemical_formula_sum  'C29 H24 Fe N3 O4'
_chemical_formula_structural  'Fe (C9 H6 N O)3 , C2 H6 O'
_chemical_formula_iupac  '[Fe (C9 H6 N O)3] , C2 H6 O'
_chemical_formula_weight  534.3
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  11.189(2)
_cell_length_b  13.416(3)
_cell_length_c  19.409(4)
_cell_angle_alpha  90.00(2)
_cell_angle_beta  120.73(2)
_cell_angle_gamma  90.00(2)
_cell_volume  2504.4(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.407
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .062
_refine_ls_wR_factor_obs   .141
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Fe  .68889(11)  .01660(7)  .75417(6)  .0350(4) Uani d . 1 . Fe
 O1  .4879(5)  .0044(4)  .7190(3)  .0423(13) Uani d . 1 . O
 N1  .5950(6)  .0688(4)  .6342(3)  .039(2) Uani d . 1 . N
 C11  .6539(9)  .1003(6)  .5934(5)  .053(2) Uani d . 1 . C
 H11  .7499(9)  .0957(6)  .6168(5)  .064 Uiso calc R 1 . H
 C12  .5759(12)  .1395(7)  .5170(5)  .067(3) Uani d . 1 . C
 H12  .6201(12)  .1615(7)  .4902(5)  .081 Uiso calc R 1 . H
 C13  .4378(12)  .1459(7)  .4814(5)  .066(3) Uani d . 1 . C
 H13  .3866(12)  .1718(7)  .4298(5)  .079 Uiso calc R 1 . H
 C14  .3694(9)  .1142(6)  .5210(5)  .051(2) Uani d . 1 . C
 C15  .2260(10)  .1161(7)  .4911(5)  .068(3) Uani d . 1 . C
 H15  .1670(10)  .1422(7)  .4403(5)  .081 Uiso calc R 1 . H
 C16  .1714(9)  .0805(7)  .5346(6)  .069(3) Uani d . 1 . C
 H16  .0756(9)  .0817(7)  .5127(6)  .083 Uiso calc R 1 . H
 C17  .2571(8)  .0415(6)  .6125(5)  .059(2) Uani d . 1 . C
 H17  .2173(8)  .0176(6)  .6412(5)  .071 Uiso calc R 1 . H
 C18  .3992(7)  .0389(5)  .6461(4)  .040(2) Uani d . 1 . C
 C19  .4560(8)  .0762(5)  .6005(4)  .041(2) Uani d . 1 . C
 O2  .8659(5)  -.0010(3)  .7581(3)  .0394(13) Uani d . 1 . O
 N2  .6849(6)  -.1420(4)  .7321(3)  .0329(15) Uani d . 1 . N
 C21  .5923(8)  -.2115(6)  .7174(4)  .040(2) Uani d . 1 . C
 H21  .5112(8)  -.1933(6)  .7163(4)  .048 Uiso calc R 1 . H
 C22  .6086(9)  -.3105(6)  .7034(5)  .054(2) Uani d . 1 . C
 H22  .5400(9)  -.3571(6)  .6933(5)  .064 Uiso calc R 1 . H
 C23  .7268(9)  -.3386(6)  .7045(5)  .055(2) Uani d . 1 . C
 H23  .7396(9)  -.4049(6)  .6960(5)  .067 Uiso calc R 1 . H
 C24  .8292(8)  -.2679(6)  .7186(4)  .041(2) Uani d . 1 . C
 C25  .9527(9)  -.2880(6)  .7190(5)  .051(2) Uani d . 1 . C
 H25  .9736(9)  -.3527(6)  .7113(5)  .061 Uiso calc R 1 . H
 C26 1.0420(9)  -.2117(7)  .7308(5)  .053(2) Uani d . 1 . C
 H26 1.1237(9)  -.2258(7)  .7312(5)  .063 Uiso calc R 1 . H
 C27 1.0156(8)  -.1137(6)  .7423(4)  .043(2) Uani d . 1 . C
 H27 1.0775(8)  -.0636(6)  .7480(4)  .052 Uiso calc R 1 . H
 C28  .8979(7)  -.0906(5)  .7452(4)  .033(2) Uani d . 1 . C
 C29  .8034(7)  -.1696(5)  .7321(4)  .029(2) Uani d . 1 . C
 O3  .7211(5)  .1512(3)  .7959(3)  .0419(13) Uani d . 1 . O
 N3  .7633(6)  -.0128(5)  .8798(3)  .0368(15) Uani d . 1 . N
 C31  .7878(8)  -.0955(6)  .9208(5)  .044(2) Uani d . 1 . C
 H31  .7685(8)  -.1556(6)  .8933(5)  .053 Uiso calc R 1 . H
 C32  .8413(8)  -.0984(7) 1.0034(5)  .052(2) Uani d . 1 . C
 H32  .8545(8)  -.1588(7) 1.0299(5)  .063 Uiso calc R 1 . H
 C33  .8737(8)  -.0099(7) 1.0444(5)  .058(2) Uani d . 1 . C
 H33  .9115(8)  -.0102(7) 1.0996(5)  .070 Uiso calc R 1 . H
 C34  .8507(8)  .0807(6) 1.0040(4)  .042(2) Uani d . 1 . C
 C35  .8812(9)  .1760(7) 1.0403(5)  .057(2) Uani d . 1 . C
 H35  .9169(9)  .1827(7) 1.0951(5)  .068 Uiso calc R 1 . H
 C36  .8577(9)  .2576(7)  .9938(6)  .059(2) Uani d . 1 . C
 H36  .8781(9)  .3199(7) 1.0182(6)  .071 Uiso calc R 1 . H
 C37  .8048(9)  .2533(6)  .9119(5)  .050(2) Uani d . 1 . C
 H37  .7915(9)  .3115(6)  .8828(5)  .060 Uiso calc R 1 . H
 C38  .7721(7)  .1628(6)  .8740(4)  .036(2) Uani d . 1 . C
 C39  .7960(7)  .0758(5)  .9210(4)  .033(2) Uani d . 1 . C
 O1E  .6606(7)  .0855(6)  .2194(4)  .085(2) Uani d . 1 . O
 H1E  .6077(7)  .055(6) .229(4) .102 Uiso calc R 1 . H
 C1E  .5826(11)  .1409(9)  .1483(7)  .091(4) Uani d . 1 . C
 H1E1  .6337(11)  .2009(9)  .1517(7)  .109 Uiso calc R 1 . H
 H1E2  .4958(11)  .1610(9)  .1440(7)  .109 Uiso calc R 1 . H
 C2E  .5526(15)  .0879(11)  .0780(7)  .140(6) Uani d . 1 . C
 H2E1  .501(8) .130(3) .0321(9)  .168 Uiso calc R 1 . H
 H2E2  .499(8) .030(4) .073(3) .168 Uiso calc R 1 . H
 H2E3  .6380(15)  .068(6) .082(3) .168 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
 Fe  .0356(6)  .0358(6)  .0361(6)  .0032(6)  .0200(5)  .0017(5)
 O1  .036(3)  .051(4)  .042(3)  .007(3)  .022(3)  .008(3)
 N1  .040(4)  .041(4)  .037(4)  .001(3)  .021(3)  -.001(3)
 C11  .053(5)  .068(6)  .039(5)  -.011(5)  .024(5)  -.002(4)
 C12  .084(8)  .070(7)  .050(6)  -.014(6)  .036(6)  .005(5)
 C13  .078(8)  .069(7)  .039(6)  .001(6)  .022(6)  .008(5)
 C14  .053(6)  .043(5)  .045(5)  .006(4)  .015(5)  -.004(4)
 C15  .059(7)  .071(7)  .041(6)  .016(5)  .003(5)  .007(5)
 C16  .029(5)  .077(7)  .071(7)  .006(5)  .004(5)  -.001(6)
 C17  .042(5)  .062(6)  .066(6)  .003(4)  .022(5)  -.003(5)
 C18  .031(5)  .033(5)  .043(5)  .002(4)  .009(4)  -.008(4)
 C19  .046(5)  .034(5)  .041(5)  -.001(4)  .021(4)  -.001(4)
 O2  .034(3)  .034(3)  .054(3)  -.001(2)  .025(3)  -.005(2)
 N2  .031(4)  .025(3)  .044(4)  -.002(3)  .020(3)  .000(3)
 C21  .041(5)  .040(5)  .044(5)  -.010(4)  .024(4)  -.004(4)
 C22  .054(6)  .037(5)  .067(6)  -.016(4)  .029(5)  .002(4)
 C23  .061(6)  .034(5)  .069(6)  -.003(5)  .031(5)  -.006(4)
 C24  .038(5)  .040(5)  .038(5)  .004(4)  .015(4)  .005(4)
 C25  .051(6)  .047(5)  .050(5)  .020(5)  .022(4)  -.008(4)
 C26  .034(5)  .079(7)  .047(5)  .017(5)  .023(4)  .002(5)
 C27  .030(5)  .055(6)  .053(5)  .003(4)  .027(4)  .000(4)
 C28  .034(5)  .037(5)  .025(4)  -.001(4)  .013(4)  -.004(3)
 C29  .028(4)  .033(4)  .022(4)  .011(4)  .009(3)  .006(3)
 O3  .052(3)  .034(3)  .037(3)  -.002(2)  .021(3)  .003(2)
 N3  .031(3)  .044(4)  .034(3)  -.001(3)  .015(3)  .008(3)
 C31  .036(5)  .049(5)  .045(5)  .001(4)  .019(4)  .006(4)
 C32  .049(6)  .055(6)  .051(6)  .002(5)  .024(5)  .018(5)
 C33  .049(5)  .073(7)  .036(4)  -.004(5)  .011(4)  .014(5)
 C34  .032(5)  .062(6)  .031(5)  .001(4)  .016(4)  .003(4)
 C35  .050(6)  .083(7)  .044(5)  -.015(5)  .029(5)  -.024(5)
 C36  .067(6)  .051(6)  .070(7)  -.019(5)  .042(6)  -.023(5)
 C37  .072(6)  .033(5)  .056(6)  -.009(4)  .040(5)  -.012(4)
 C38  .021(4)  .051(5)  .036(5)  -.001(4)  .015(4)  -.001(4)
 C39  .026(4)  .037(5)  .039(5)  -.001(4)  .019(4)  -.003(4)
 O1E  .071(5)  .094(6)  .095(5)  -.006(4)  .047(4)  .027(4)
 C1E  .070(8)  .103(9)  .102(9)  .009(7)  .045(7)  .034(8)
 C2E  .164(15)  .157(14)  .078(10)  .032(11)  .046(10)  .003(9)
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
 Fe O3 . 1.936(5) yes
 Fe O2 . 1.956(5) yes
 Fe O1 . 1.996(5) yes
 Fe N1 . 2.125(6) yes
 Fe N2 . 2.166(6) yes
 Fe N3 . 2.172(5) yes
 O1 C18 . 1.328(8) yes
 N1 C11 . 1.332(9) yes
 N1 C19 . 1.347(9) yes
 C11 C12 . 1.384(11) ?
 C11 H11 .  .93 ?
 C12 C13 . 1.335(12) ?
 C12 H12 .  .93 ?
 C13 C14 . 1.401(12) ?
 C13 H13 .  .93 ?
 C14 C15 . 1.399(12) ?
 C14 C19 . 1.431(10) ?
 C15 C16 . 1.357(12) ?
 C15 H15 .  .93 ?
 C16 C17 . 1.413(12) ?
 C16 H16 .  .93 ?
 C17 C18 . 1.377(10) ?
 C17 H17 .  .93 ?
 C18 C19 . 1.420(10) yes
 O2 C28 . 1.315(8) yes
 N2 C21 . 1.313(9) yes
 N2 C29 . 1.376(8) yes
 C21 C22 . 1.386(10) ?
 C21 H21 .  .93 ?
 C22 C23 . 1.365(11) ?
 C22 H22 .  .93 ?
 C23 C24 . 1.402(11) ?
 C23 H23 .  .93 ?
 C24 C25 . 1.404(11) ?
 C24 C29 . 1.403(10) ?
 C25 C26 . 1.366(11) ?
 C25 H25 .  .93 ?
 C26 C27 . 1.389(11) ?
 C26 H26 .  .93 ?
 C27 C28 . 1.382(9) ?
 C27 H27 .  .93 ?
 C28 C29 . 1.426(9) yes
 O3 C38 . 1.328(8) yes
 N3 C31 . 1.310(9) yes
 N3 C39 . 1.374(9) yes
 C31 C32 . 1.396(10) ?
 C31 H31 .  .93 ?
 C32 C33 . 1.372(12) ?
 C32 H32 .  .93 ?
 C33 C34 . 1.397(11) ?
 C33 H33 .  .93 ?
 C34 C39 . 1.402(9) ?
 C34 C35 . 1.415(11) ?
 C35 C36 . 1.356(11) ?
 C35 H35 .  .93 ?
 C36 C37 . 1.385(11) ?
 C36 H36 .  .93 ?
 C37 C38 . 1.368(10) ?
 C37 H37 .  .93 ?
 C38 C39 . 1.421(10) yes
 O1E C1E . 1.409(11) yes
 O1E H1E .  .82 ?
 C1E C2E . 1.418(14) yes
 C1E H1E1 .  .97 ?
 C1E H1E2 .  .97 ?
 C2E H2E1 .  .96 ?
 C2E H2E2 .  .96 ?
 C2E H2E3 .  .96 ?