#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008875.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_2008875
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1466
_journal_page_last  1470
_publ_section_title
;
Polymorphs of [(2S,3S)-\a-Me-N,N'-bis(salicylidene)butane-2,3-diaminato]
bis(pyridine)cobalt(III) tetrafluoroborate hydrate
;
loop_
_publ_author_name
  'Shoichi Sato'
  'Takashi Fukuda'
  'Kazuaki Ishii'
  'Yoshiharu Nakano'
  'Yuki Fujii'
_chemical_formula_moiety  'C30 H35 Co1 N4 O3.5 B1 F4'
_chemical_formula_sum            'C30 H35 B Co F4 N4 O3.5'
_[local]_cod_chemical_formula_sum_orig 'C30 H35 B1 Co1 F4 N4 O3.5'
_chemical_formula_iupac  '[Co (C20 H22 N2 O2) (C5 H5 N)2] (B F4), 1.5H2 O'
_chemical_formula_weight  653.2
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,2/3+z
  -x+y,-x,1/3+z
  -x,-y,1/2+z
  y,-x+y,1/6+z
  x-y,x,5/6+z
  y,x,2/3-z
  -x,-x+y,1/3-z
  x-y,-y,-z
  -y,-x,1/6-z
  x,x-y,5/6-z
  -x+y,y,1/2-z
_cell_length_a  10.422(6)
_cell_length_b  10.422(6)
_cell_length_c  101.433(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  9541.(8)
_cell_formula_units_Z  12
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.36
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_type_symbol
  Co1 0.42170(9) 0.11633(9) 0.455990(7) 0.0434(2) Uani d . 1.00 Co
  F1 0.1319(5) 0.3851(5) 0.48725(6) 0.153(2) Uani d . 1.00 F
  F2 0.0106(5) 0.4558(5) 0.49992(5) 0.124(2) Uani d . 1.00 F
  F3 -0.1098(5) 0.2432(5) 0.48907(4) 0.112(2) Uani d . 1.00 F
  F4 0.0316(7) 0.2660(7) 0.50559(6) 0.216(3) Uani d . 1.00 F
  O1 0.2938(4) -0.0531(4) 0.44641(3) 0.0490(10)
  Uani d . 1.00 O
  O2 0.5685(4) 0.1010(4) 0.44678(3) 0.0520(10)
  Uani d . 1.00 O
  O3W 0.6820(10)
  0.2258(10) 0.56046(8) 0.227(4) Uiso d . 1.00 O
  O4W -0.1878(9) 0.1878 0.5833 0.180(10)
  Uiso d . 0.300(10)
  O
  O5W -0.0248(10) 0.0248 0.5833 0.097(9) Uiso d . 0.190(10)
  O
  N1 0.2672(5) 0.1223(5) 0.46548(4) 0.0460(10)
  Uani d . 1.00 N
  N2 0.5587(5) 0.2921(5) 0.46530(4) 0.0520(10)
  Uani d . 1.00 N
  N3 0.4298(5) -0.0189(5) 0.46945(4) 0.0520(10)
  Uani d . 1.00 N
  N4 0.4189(5) 0.2405(4) 0.44118(4) 0.0420(10)
  Uani d . 1.00 N
  C1 0.1490(7) -0.1178(6) 0.44580(5) 0.052(2) Uani d . 1.00 C
  C2 0.0769(7) -0.2332(8) 0.43694(6) 0.073(2) Uani d . 1.00 C
  C3 -0.0738(9) -0.3071(10) 0.43499(8) 0.109(3) Uani d . 1.00 C
  C4 -0.1589(8) -0.2640(10)
  0.44230(8) 0.109(3) Uani d . 1.00 C
  C5 -0.0938(7) -0.1528(9) 0.45132(6) 0.080(2) Uani d . 1.00 C
  C6 0.0614(6) -0.0788(6) 0.45379(5) 0.052(2) Uani d . 1.00 C
  C7 0.1263(7) 0.0373(7) 0.46407(5) 0.057(2) Uani d . 1.00 C
  C8 0.0160(8) 0.0507(8) 0.47300(8) 0.097(3) Uani d . 1.00 C
  C9 0.7130(6) 0.1860(7) 0.44820(5) 0.055(2) Uani d . 1.00 C
  C10 0.7965(8) 0.1419(8) 0.44040(6) 0.075(2) Uani d . 1.00 C
  C11 0.9478(9) 0.2240(10)
  0.44099(8) 0.108(4) Uani d . 1.00 C
  C12 1.0180(8) 0.3420(10)
  0.44954(9) 0.108(3) Uani d . 1.00 C
  C13 0.9385(8) 0.3844(8) 0.45702(7) 0.090(3) Uani d . 1.00 C
  C14 0.7838(6) 0.3097(7) 0.45678(5) 0.060(2) Uani d . 1.00 C
  C15 0.7058(7) 0.3617(7) 0.46494(6) 0.062(2) Uani d . 1.00 C
  C16 0.7931(8) 0.4970(8) 0.47317(7) 0.094(3) Uani d . 1.00 C
  C17 0.3257(7) 0.2327(7) 0.47635(5) 0.059(2) Uani d . 1.00 C
  C18 0.4787(7) 0.3546(7) 0.47255(5) 0.062(2) Uani d . 1.00 C
  C19 0.3272(9) 0.1579(8) 0.48943(5) 0.090(2) Uani d . 1.00 C
  C20 0.4711(7) 0.4731(7) 0.46481(6) 0.070(2) Uani d . 1.00 C
  C21 0.5571(7) 0.0071(7) 0.47519(5) 0.062(2) Uani d . 1.00 C
  C22 0.5626(8) -0.0902(8) 0.48370(6) 0.074(2) Uani d . 1.00 C
  C23 0.4398(9) -0.2222(8) 0.48631(6) 0.079(3) Uani d . 1.00 C
  C24 0.3093(8) -0.2481(7) 0.48097(5) 0.068(2) Uani d . 1.00 C
  C25 0.3076(7) -0.1464(6) 0.47256(5) 0.058(2) Uani d . 1.00 C
  C26 0.2928(6) 0.2185(6) 0.43578(5) 0.052(2) Uani d . 1.00 C
  C27 0.2876(7) 0.2914(8) 0.42458(6) 0.072(2) Uani d . 1.00 C
  C28 0.4182(8) 0.3956(6) 0.41888(5) 0.064(2) Uani d . 1.00 C
  C29 0.5470(6) 0.4191(7) 0.42445(5) 0.061(2) Uani d . 1.00 C
  C30 0.5436(6) 0.3425(6) 0.43540(5) 0.057(2) Uani d . 1.00 C
  B1 0.0149(10) 0.3350(10)
  0.49569(8) 0.074(3) Uani d . 1.00 B
  H2 0.1339 -0.2634 0.4319 0.0883 Uiso calc C2 1.00 H
  H3 -0.1185 -0.3852 0.4288 0.1313 Uiso calc C3 1.00 H
  H4 -0.2628 -0.3116 0.4409 0.1275 Uiso calc C4 1.00 H
  H5 -0.1533 -0.1233 0.4560 0.0954 Uiso calc C5 1.00 H
  H10 0.7480 0.0572 0.4349 0.0926 Uiso calc C10 1.00 H
  H11 1.0040 0.1959 0.4354 0.1305 Uiso calc C11 1.00 H
  H12 1.1230 0.3928 0.4501 0.1320 Uiso calc C12 1.00 H
  H13 0.9901 0.4691 0.4626 0.1083 Uiso calc C13 1.00 H
  H17 0.2633 0.2741 0.4774 0.0721 Uiso calc C17 1.00 H
  H18 0.5320 0.3986 0.4804 0.0749 Uiso calc C18 1.00 H
  H21 0.6462 0.0963 0.4732 0.0747 Uiso calc C21 1.00 H
  H22 0.6534 -0.0659 0.4879 0.0904 Uiso calc C22 1.00 H
  H23 0.4456 -0.2934 0.4918 0.0925 Uiso calc C23 1.00 H
  H24 0.2198 -0.3365 0.4831 0.0814 Uiso calc C24 1.00 H
  H25 0.2160 -0.1673 0.4688 0.0687 Uiso calc C25 1.00 H
  H26 0.2015 0.1481 0.4398 0.0630 Uiso calc C26 1.00 H
  H27 0.1954 0.2703 0.4209 0.0858 Uiso calc C27 1.00 H
  H28 0.4182 0.4493 0.4113 0.0774 Uiso calc C28 1.00 H
  H29 0.6389 0.4882 0.4206 0.0735 Uiso calc C29 1.00 H
  H30 0.6353 0.3633 0.4392 0.0674 Uiso calc C30 1.00 H
  H81 -0.0234 0.0872 0.4696 0.0796 Uiso d C8 1.00 H
  H82 -0.0502 -0.0233 0.4765 0.0796 Uiso d C8 1.00 H
  H83 0.0716 0.1152 0.4801 0.1072 Uiso calc C8 1.00 H
  H161 0.8553 0.4766 0.4788 0.0796 Uiso d C16 1.00 H
  H162 0.8503 0.5642 0.4669 0.0796 Uiso d C16 1.00 H
  H163 0.7356 0.5274 0.4772 0.0796 Uiso d C16 1.00 H
  H191 0.4128 0.1480 0.4895 0.1131 Uiso calc C19 1.00 H
  H192 0.3316 0.2197 0.4964 0.1131 Uiso calc C19 1.00 H
  H193 0.2383 0.0587 0.4905 0.0796 Uiso d C19 1.00 H
  H201 0.4513 0.5354 0.4702 0.0843 Uiso calc C20 1.00 H
  H202 0.4062 0.4334 0.4575 0.0796 Uiso d C20 1.00 H
  H203 0.5727 0.5317 0.4600 0.0796 Uiso d C20 1.00 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
_atom_site_aniso_type_symbol
  Co1 0.0473(5) 0.0461(5) 0.0353(3) 0.0221(5) 0.0003(4) 0.0003(4) Co
  F1 0.113(4) 0.095(4) 0.229(6) 0.035(3) 0.080(4) 0.000(4) F
  F2 0.116(4) 0.102(4) 0.138(4) 0.042(3) 0.001(3) -0.053(3) F
  F3 0.091(3) 0.114(3) 0.103(3) 0.030(3) -0.010(3) -0.037(3) F
  F4 0.210(7) 0.165(6) 0.215(6) 0.049(5) -0.080(6) 0.080(5) F
  O1 0.048(2) 0.050(2) 0.045(2) 0.020(2) 0.002(2) -0.005(2) O
  O2 0.050(2) 0.062(3) 0.047(2) 0.030(2) 0.000(2) -0.005(2) O
  N1 0.049(3) 0.048(3) 0.043(2) 0.024(2) 0.007(2) 0.004(2) N
  N2 0.061(3) 0.054(3) 0.044(2) 0.030(3) -0.004(2) -0.001(2) N
  N3 0.070(3) 0.046(3) 0.045(2) 0.031(3) 0.001(2) 0.003(2) N
  N4 0.044(3) 0.044(3) 0.035(2) 0.020(2) -0.002(2) 0.000(2) N
  C1 0.061(4) 0.049(3) 0.042(3) 0.024(3) 0.004(3) 0.011(2) C
  C2 0.062(5) 0.071(5) 0.064(3) 0.017(4) 0.001(3) -0.010(3) C
  C3 0.075(6) 0.112(7) 0.090(5) 0.010(5) -0.004(4) -0.027(5) C
  C4 0.053(5) 0.119(8) 0.101(6) 0.003(5) -0.021(4) -0.023(5) C
  C5 0.056(5) 0.099(6) 0.081(4) 0.035(5) 0.008(4) 0.005(4) C
  C6 0.038(3) 0.056(4) 0.049(3) 0.015(3) 0.002(2) 0.004(2) C
  C7 0.057(4) 0.064(4) 0.052(3) 0.032(4) 0.017(3) 0.007(3) C
  C8 0.066(5) 0.081(6) 0.128(6) 0.025(4) 0.052(5) -0.003(5) C
  C9 0.041(4) 0.071(4) 0.054(3) 0.030(3) -0.002(3) 0.007(3) C
  C10 0.064(5) 0.099(6) 0.074(4) 0.049(5) 0.009(3) -0.005(4) C
  C11 0.069(6) 0.156(9) 0.118(7) 0.070(6) 0.016(5) 0.008(6) C
  C12 0.056(5) 0.133(8) 0.119(7) 0.035(5) -0.010(5) -0.010(6) C
  C13 0.059(5) 0.099(6) 0.095(5) 0.027(5) -0.008(4) 0.000(5) C
  C14 0.047(4) 0.074(4) 0.057(3) 0.028(4) -0.007(3) 0.008(3) C
  C15 0.058(4) 0.065(4) 0.056(3) 0.025(4) -0.018(3) -0.002(3) C
  C16 0.075(5) 0.080(5) 0.105(5) 0.023(4) -0.043(4) -0.032(4) c
  C17 0.072(5) 0.063(4) 0.048(3) 0.038(4) 0.006(3) -0.002(3) C
  C18 0.076(5) 0.060(4) 0.044(3) 0.029(3) -0.007(3) -0.012(3) C
  C19 0.127(7) 0.087(5) 0.045(3) 0.045(5) 0.017(4) 0.008(3) c
  C20 0.102(5) 0.057(4) 0.067(4) 0.052(4) 0.004(4) -0.005(3) C
  C21 0.078(5) 0.071(4) 0.049(3) 0.047(4) 0.000(3) 0.012(3) C
  C22 0.086(5) 0.078(5) 0.061(3) 0.044(4) -0.015(4) 0.007(3) C
  C23 0.119(7) 0.082(6) 0.063(3) 0.069(5) 0.003(4) 0.019(4) C
  C24 0.086(5) 0.056(4) 0.055(3) 0.031(4) 0.011(3) 0.016(3) C
  C25 0.082(5) 0.051(4) 0.045(2) 0.037(4) -0.002(3) 0.005(2) C
  C26 0.052(4) 0.061(4) 0.045(3) 0.029(3) 0.011(3) 0.014(3) C
  C27 0.068(4) 0.083(5) 0.069(4) 0.041(4) -0.001(3) 0.026(4) C
  C28 0.082(5) 0.050(4) 0.053(3) 0.028(4) -0.001(3) 0.014(3) c
  C29 0.051(4) 0.059(4) 0.055(3) 0.014(3) 0.005(3) 0.018(3) C
  C30 0.046(4) 0.060(4) 0.049(3) 0.015(3) -0.003(2) 0.013(3) C
  B1 0.065(6) 0.073(6) 0.074(5) 0.026(5) 0.006(4) -0.010(4) B
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
  Co1 O1 . . 1.867(3) yes
  Co1 O2 . . 1.866(4) yes
  Co1 N1 . . 1.904(4) yes
  Co1 N2 . . 1.916(5) yes
  Co1 N3 . . 1.994(4) yes
  Co1 N4 . . 1.993(4) yes
  F1 B1 . . 1.362(8) no
  F2 B1 . . 1.353(9) no
  F3 B1 . . 1.346(9) no
  F4 B1 . . 1.296(10) no
  O1 C1 . . 1.311(6) no
  O2 C9 . . 1.319(6) no
  N1 C7 . . 1.289(7) no
  N1 C17 . . 1.487(6) no
  N2 C15 . . 1.330(7) no
  N2 C18 . . 1.485(7) no
  N3 C21 . . 1.346(7) no
  N3 C25 . . 1.340(7) no
  N4 C26 . . 1.334(6) no
  N4 C30 . . 1.335(6) no
  C1 C2 . . 1.384(7) no
  C1 C6 . . 1.424(7) no
  C2 C3 . . 1.374(9) no
  C3 C4 . . 1.390(10)
  no
  C4 C5 . . 1.362(9) no
  C5 C6 . . 1.424(8) no
  C6 C7 . . 1.480(7) no
  C7 C8 . . 1.523(8) no
  C9 C10 . . 1.413(7) no
  C9 C14 . . 1.419(8) no
  C10 C11 . . 1.368(9) no
  C11 C12 . . 1.380(10)
  no
  C12 C13 . . 1.350(10)
  no
  C13 C14 . . 1.397(9) no
  C14 C15 . . 1.442(8) no
  C15 C16 . . 1.494(8) no
  C17 C18 . . 1.509(8) no
  C17 C19 . . 1.543(7) no
  C18 C20 . . 1.499(8) no
  C21 C22 . . 1.355(7) no
  C22 C23 . . 1.357(9) no
  C23 C24 . . 1.360(9) no
  C24 C25 . . 1.368(7) no
  C26 C27 . . 1.382(6) no
  C27 C28 . . 1.374(8) no
  C28 C29 . . 1.361(8) no
  C29 C30 . . 1.358(7) no
_cod_database_code 2008875