data_2202214
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m271
_journal_page_last  m272
_publ_section_title
;
Tris(8-quinolinolato-\k^2^N,O)chromium(III) ethanol solvate
;
loop_
_publ_author_name
  'Dai-Xi Li'
  'Duan-Jun Xu'
  'Yuan-Zhi Xu'
_chemical_formula_moiety  'C27 H18 Cr1 N3 O3, C2 H6 O'
_chemical_formula_sum  'C29 H24 Cr1 N3 O4'
_chemical_formula_iupac  '[Cr (C9 H6 N1 O1)3], C2 H6 O'
_chemical_formula_weight  530.51
_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'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.2683(11)
_cell_length_b  13.2572(11)
_cell_length_c  16.8041(18)
_cell_angle_alpha  90.00
_cell_angle_beta  94.783(6)
_cell_angle_gamma  90.00
_cell_volume  2501.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.409
_diffrn_ambient_temperature  298(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
  Cr 0.06841(5) -0.01785(4) 0.25614(3) 0.0387(2) Uani d . 1 . . Cr
  O11 -0.1047(2) -0.00813(19) 0.26518(15) 0.0460(6) Uani d . 1 . . O
  O21 0.0771(2) -0.15728(19) 0.29316(15) 0.0496(6) Uani d . 1 . . O
  O31 0.2358(2) -0.01254(19) 0.22972(14) 0.0465(6) Uani d . 1 . . O
  N11 0.0461(2) 0.1328(2) 0.22680(17) 0.0412(7) Uani d . 1 . . N
  N21 0.1125(3) 0.0116(2) 0.37607(17) 0.0413(7) Uani d . 1 . . N
  N31 0.0427(3) -0.0669(2) 0.14009(17) 0.0438(7) Uani d . 1 . . N
  C10 -0.1127(4) 0.2590(3) 0.2115(2) 0.0511(10) Uani d . 1 . . C
  C12 0.1243(3) 0.2019(3) 0.2089(2) 0.0531(10) Uani d . 1 . . C
  H12 0.2038 0.1837 0.2076 0.064 Uiso calc R 1 . . H
  C13 0.0902(4) 0.3019(3) 0.1918(3) 0.0635(12) Uani d . 1 . . C
  H13 0.1468 0.3491 0.1793 0.076 Uiso calc R 1 . . H
  C14 -0.0255(4) 0.3296(3) 0.1935(3) 0.0625(11) Uani d . 1 . . C
  H14 -0.0476 0.3962 0.1827 0.075 Uiso calc R 1 . . H
  C15 -0.2363(4) 0.2789(3) 0.2140(3) 0.0614(11) Uani d . 1 . . C
  H15 -0.2654 0.3440 0.2053 0.074 Uiso calc R 1 . . H
  C16 -0.3117(4) 0.2026(4) 0.2292(3) 0.0632(12) Uani d . 1 . . C
  H16 -0.3928 0.2160 0.2283 0.076 Uiso calc R 1 . . H
  C17 -0.2710(3) 0.1040(3) 0.2463(2) 0.0559(10) Uani d . 1 . . C
  H17 -0.3256 0.0541 0.2569 0.067 Uiso calc R 1 . . H
  C18 -0.1497(3) 0.0795(3) 0.2476(2) 0.0443(9) Uani d . 1 . . C
  C19 -0.0724(3) 0.1603(3) 0.2284(2) 0.0407(8) Uani d . 1 . . C
  C20 0.1518(3) -0.0819(3) 0.5007(2) 0.0512(10) Uani d . 1 . . C
  C22 0.1283(3) 0.0965(3) 0.4162(2) 0.0499(9) Uani d . 1 . . C
  H22 0.1209 0.1572 0.3885 0.060 Uiso calc R 1 . . H
  C23 0.1558(4) 0.0993(3) 0.4989(2) 0.0571(11) Uani d . 1 . . C
  H23 0.1658 0.1608 0.5252 0.069 Uiso calc R 1 . . H
  C24 0.1677(4) 0.0116(3) 0.5404(2) 0.0576(11) Uani d . 1 . . C
  H24 0.1865 0.0131 0.5954 0.069 Uiso calc R 1 . . H
  C25 0.1595(4) -0.1789(4) 0.5374(3) 0.0620(11) Uani d . 1 . . C
  H25 0.1787 -0.1845 0.5921 0.074 Uiso calc R 1 . . H
  C26 0.1388(4) -0.2627(4) 0.4927(3) 0.0630(12) Uani d . 1 . . C
  H26 0.1439 -0.3252 0.5178 0.076 Uiso calc R 1 . . H
  C27 0.1098(3) -0.2593(3) 0.4094(3) 0.0542(10) Uani d . 1 . . C
  H27 0.0957 -0.3188 0.3808 0.065 Uiso calc R 1 . . H
  C28 0.1022(3) -0.1674(3) 0.3702(2) 0.0442(9) Uani d . 1 . . C
  C29 0.1237(3) -0.0785(3) 0.4173(2) 0.0407(8) Uani d . 1 . . C
  C30 0.1548(4) -0.1113(3) 0.0270(2) 0.0598(11) Uani d . 1 . . C
  C32 -0.0564(4) -0.0946(3) 0.0987(2) 0.0580(11) Uani d . 1 . . C
  H32 -0.1283 -0.0883 0.1217 0.070 Uiso calc R 1 . . H
  C33 -0.0565(5) -0.1331(4) 0.0210(3) 0.0720(13) Uani d . 1 . . C
  H33 -0.1274 -0.1542 -0.0062 0.086 Uiso calc R 1 . . H
  C34 0.0462(5) -0.1396(4) -0.0139(3) 0.0705(13) Uani d . 1 . . C
  H34 0.0453 -0.1632 -0.0661 0.085 Uiso calc R 1 . . H
  C35 0.2678(5) -0.1146(4) -0.0028(3) 0.0722(13) Uani d . 1 . . C
  H35 0.2755 -0.1377 -0.0543 0.087 Uiso calc R 1 . . H
  C36 0.3654(5) -0.0839(4) 0.0436(3) 0.0759(15) Uani d . 1 . . C
  H36 0.4390 -0.0855 0.0224 0.091 Uiso calc R 1 . . H
  C37 0.3600(4) -0.0495(3) 0.1230(3) 0.0628(12) Uani d . 1 . . C
  H37 0.4294 -0.0305 0.1531 0.075 Uiso calc R 1 . . H
  C38 0.2516(3) -0.0442(3) 0.1559(2) 0.0479(9) Uani d . 1 . . C
  C39 0.1486(3) -0.0749(3) 0.1065(2) 0.0447(9) Uani d . 1 . . C
  O1 0.4443(4) 0.0801(4) 0.2883(3) 0.1187(16) Uani d . 1 . . O
  C1 0.4784(10) 0.0899(8) 0.4279(6) 0.190(5) Uani d . 1 . . C
  H1A 0.4724 0.1335 0.4730 0.284 Uiso calc R 1 . . H
  H1B 0.5602 0.0711 0.4246 0.284 Uiso calc R 1 . . H
  H1C 0.4315 0.0304 0.4341 0.284 Uiso calc R 1 . . H
  C2 0.4346(7) 0.1426(6) 0.3549(5) 0.128(3) Uani d . 1 . . C
  H2A 0.3520 0.1616 0.3581 0.153 Uiso calc R 1 . . H
  H2B 0.4806 0.2037 0.3492 0.153 Uiso calc R 1 . . H
  H1 0.3769 0.0487 0.2777 0.080 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
  Cr 0.0394(3) 0.0414(4) 0.0352(3) 0.0015(2) 0.0024(2) -0.0009(2)
  O11 0.0432(13) 0.0444(15) 0.0514(15) -0.0050(11) 0.0093(11) 0.0043(12)
  O21 0.0604(16) 0.0438(15) 0.0439(15) -0.0010(12) 0.0011(12) -0.0030(12)
  O31 0.0403(13) 0.0575(16) 0.0417(15) 0.0053(11) 0.0023(11) -0.0064(12)
  N11 0.0432(16) 0.0458(18) 0.0343(15) -0.0015(14) 0.0023(12) 0.0005(13)
  N21 0.0401(16) 0.0473(18) 0.0367(16) 0.0002(13) 0.0050(12) -0.0017(13)
  N31 0.0489(18) 0.0455(18) 0.0366(16) 0.0004(14) 0.0007(14) 0.0001(13)
  C10 0.060(2) 0.048(2) 0.045(2) 0.0069(19) 0.0015(18) -0.0009(18)
  C12 0.046(2) 0.061(3) 0.052(2) -0.0109(19) 0.0050(17) -0.003(2)
  C13 0.074(3) 0.046(3) 0.071(3) -0.014(2) 0.009(2) 0.002(2)
  C14 0.081(3) 0.041(2) 0.065(3) 0.004(2) 0.006(2) -0.001(2)
  C15 0.069(3) 0.056(3) 0.059(3) 0.023(2) 0.006(2) 0.001(2)
  C16 0.045(2) 0.081(3) 0.063(3) 0.021(2) 0.0012(19) 0.001(2)
  C17 0.042(2) 0.076(3) 0.050(2) -0.001(2) 0.0078(17) 0.003(2)
  C18 0.0406(19) 0.057(3) 0.0359(19) -0.0038(17) 0.0075(15) -0.0014(17)
  C19 0.0433(19) 0.046(2) 0.0328(18) 0.0040(16) 0.0029(15) -0.0022(15)
  C20 0.041(2) 0.069(3) 0.044(2) 0.0023(18) 0.0053(16) 0.0053(19)
  C22 0.052(2) 0.048(2) 0.050(2) -0.0017(18) 0.0098(18) -0.0066(18)
  C23 0.061(3) 0.067(3) 0.045(2) -0.007(2) 0.0088(19) -0.017(2)
  C24 0.058(2) 0.078(3) 0.038(2) -0.005(2) 0.0057(18) -0.006(2)
  C25 0.059(3) 0.078(3) 0.048(2) -0.001(2) 0.0006(19) 0.015(2)
  C26 0.058(2) 0.061(3) 0.070(3) 0.001(2) 0.007(2) 0.025(2)
  C27 0.052(2) 0.046(2) 0.066(3) 0.0005(18) 0.0067(19) 0.0065(19)
  C28 0.0362(18) 0.047(2) 0.049(2) -0.0004(16) 0.0035(16) 0.0013(17)
  C29 0.0329(17) 0.051(2) 0.0391(19) 0.0006(15) 0.0060(14) 0.0036(16)
  C30 0.090(3) 0.049(2) 0.042(2) 0.011(2) 0.018(2) 0.0030(18)
  C32 0.058(2) 0.063(3) 0.051(2) -0.007(2) -0.0047(19) -0.003(2)
  C33 0.078(3) 0.078(3) 0.056(3) -0.018(3) -0.011(2) -0.006(2)
  C34 0.100(4) 0.072(3) 0.037(2) -0.007(3) -0.007(2) -0.011(2)
  C35 0.094(4) 0.075(3) 0.051(3) 0.014(3) 0.025(3) -0.002(2)
  C36 0.075(3) 0.082(4) 0.077(3) 0.021(3) 0.044(3) 0.010(3)
  C37 0.052(2) 0.068(3) 0.070(3) 0.013(2) 0.016(2) 0.000(2)
  C38 0.050(2) 0.043(2) 0.052(2) 0.0094(17) 0.0120(18) 0.0046(17)
  C39 0.058(2) 0.037(2) 0.039(2) 0.0061(17) 0.0057(17) 0.0024(15)
  O1 0.079(3) 0.131(4) 0.147(4) -0.028(2) 0.013(2) -0.054(3)
  C1 0.281(14) 0.162(9) 0.124(8) 0.051(8) 0.005(8) 0.022(7)
  C2 0.125(6) 0.109(6) 0.153(7) -0.021(4) 0.038(5) -0.060(5)
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
  Cr O21 . 1.950(3) y
  Cr O11 . 1.974(3) y
  Cr O31 . 1.975(2) y
  Cr N31 . 2.053(3) y
  Cr N11 . 2.068(3) y
  Cr N21 . 2.072(3) y
  O11 C18 . 1.292(5) ?
  O21 C28 . 1.308(4) ?
  O31 C38 . 1.336(4) ?
  N11 C12 . 1.322(5) ?
  N11 C19 . 1.387(4) ?
  N21 C22 . 1.317(5) ?
  N21 C29 . 1.381(5) ?
  N31 C32 . 1.318(5) ?
  N31 C39 . 1.365(5) ?
  C10 C19 . 1.407(5) ?
  C10 C14 . 1.408(6) ?
  C10 C15 . 1.421(6) ?
  C12 C13 . 1.404(6) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.358(6) ?
  C13 H13 . 0.930 ?
  C14 H14 . 0.930 ?
  C15 C16 . 1.360(6) ?
  C15 H15 . 0.930 ?
  C16 C17 . 1.407(6) ?
  C16 H16 . 0.930 ?
  C17 C18 . 1.403(5) ?
  C17 H17 . 0.930 ?
  C18 C19 . 1.434(5) ?
  C20 C24 . 1.411(6) ?
  C20 C29 . 1.412(5) ?
  C20 C25 . 1.426(6) ?
  C22 C23 . 1.398(5) ?
  C22 H22 . 0.930 ?
  C23 C24 . 1.357(6) ?
  C23 H23 . 0.930 ?
  C24 H24 . 0.930 ?
  C25 C26 . 1.350(6) ?
  C25 H25 . 0.930 ?
  C26 C27 . 1.411(6) ?
  C26 H26 . 0.930 ?
  C27 C28 . 1.385(5) ?
  C27 H27 . 0.930 ?
  C28 C29 . 1.430(5) ?
  C30 C34 . 1.404(7) ?
  C30 C35 . 1.407(6) ?
  C30 C39 . 1.428(5) ?
  C32 C33 . 1.402(6) ?
  C32 H32 . 0.930 ?
  C33 C34 . 1.343(7) ?
  C33 H33 . 0.930 ?
  C34 H34 . 0.930 ?
  C35 C36 . 1.356(7) ?
  C35 H35 . 0.930 ?
  C36 C37 . 1.417(7) ?
  C36 H36 . 0.930 ?
  C37 C38 . 1.383(5) ?
  C37 H37 . 0.930 ?
  C38 C39 . 1.428(5) ?
  O1 C2 . 1.404(7) ?
  O1 H1 . 0.871 ?
  C1 C2 . 1.462(11) ?
  C1 H1A . 0.960 ?
  C1 H1B . 0.960 ?
  C1 H1C . 0.960 ?
  C2 H2A . 0.970 ?
  C2 H2B . 0.970 ?