#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000032.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_8000032
_publ_section_title
;
 Changing Mixed-valence State of Hexacobalt Cluster by Substituting
 Central Metal Ion and by Electrochemical Reduction -- Different
 Mixed-valence States of [M{Co(prolinato)2}6]4+ (M \\db  Ba2+ and La3+)
;
_chemical_formula_sum 'C64 H108 Cl4 Co6 La N13 O40'
loop_
_publ_author_name
 'Takashi Komiyama'
 'Satoshi Igarashi'
 'Yoshimasa Hoshino'
 'Yasuhiko Yukawa'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            300
_cell_measurement_temperature  296.2
_diffrn_ambient_temperature    296.2
_cell_length_a       21.338(1)
_cell_length_b       21.338(1)
_cell_length_c       21.338(1)
_cell_angle_alpha    90
_cell_angle_beta     90
_cell_angle_gamma    90
_cell_volume          9715.41
_symmetry_space_group_name_H-M    'F 2 3'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 z,x,y
 y,z,x
 x,-y,-z
 z,-x,-y
 y,-z,-x
 -x,y,-z
 -z,x,-y
 -y,z,-x
 -x,-y,z
 -z,-x,y
 -y,-z,x
 x,1/2+y,1/2+z
 z,1/2+x,1/2+y
 y,1/2+z,1/2+x
 x,1/2-y,1/2-z
 z,1/2-x,1/2-y
 y,1/2-z,1/2-x
 -x,1/2+y,1/2-z
 -z,1/2+x,1/2-y
 -y,1/2+z,1/2-x
 -x,1/2-y,1/2+z
 -z,1/2-x,1/2+y
 -y,1/2-z,1/2+x
 1/2+x,y,1/2+z
 1/2+z,x,1/2+y
 1/2+y,z,1/2+x
 1/2+x,-y,1/2-z
 1/2+z,-x,1/2-y
 1/2+y,-z,1/2-x
 1/2-x,y,1/2-z
 1/2-z,x,1/2-y
 1/2-y,z,1/2-x
 1/2-x,-y,1/2+z
 1/2-z,-x,1/2+y
 1/2-y,-z,1/2+x
 1/2+x,1/2+y,z
 1/2+z,1/2+x,y
 1/2+y,1/2+z,x
 1/2+x,1/2-y,-z
 1/2+z,1/2-x,-y
 1/2+y,1/2-z,-x
 1/2-x,1/2+y,-z
 1/2-z,1/2+x,-y
 1/2-y,1/2+z,-x
 1/2-x,1/2-y,z
 1/2-z,1/2-x,y
 1/2-y,1/2-z,x
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
La(1) ? 0.0000 0.0000 0.0000 1.00 0.04029(6) Uani d SP
Co(1) ? 0.17591(5) 0.0000 0.0000 1.00 0.0477(3) Uani d S
Cl(1) ? 0.3741 0.3741 0.3741 1.00 0.1323 Uani d SP
O(1) ? 0.1081(2) 0.0699(2) 0.0019(5) 1.00 0.046(1) Uani d .
O(2) ? 0.0972(2) 0.1736(2) 0.0006(6) 1.00 0.060(1) Uani d .
O(3) ? 0.3190 0.4056 0.3715 1.00 0.3360 Uani d .
O(4) ? 0.4136 0.4136 0.4136 1.00 0.3226 Uani d SP
N(1) ? 0.2372(3) 0.0767(3) 0.0060(7) 1.00 0.058(2) Uani d .
N(2) ? 0.2500 0.2500 0.2500 1.00 0.0675 Uani d SP
C(1) ? 0.1291(4) 0.1246(3) 0.0049(9) 1.00 0.048(2) Uani d .
C(2) ? 0.1989(4) 0.1352(4) -0.001(1) 1.00 0.087(3) Uani d .
C(3) ? 0.220(1) 0.166(1) -0.055(2) 1.00 0.26(1) Uani d .
C(4) ? 0.285(1) 0.1475(10) -0.064(1) 1.00 0.153(9) Uani d .
C(5) ? 0.2854(7) 0.0833(9) -0.0427(9) 1.00 0.122(6) Uani d .
C(6) ? 0.2134 0.2134 0.2134 1.00 0.2156 Uani d SP
H(1) ? 0.2580 0.0743 0.0447 1.00 0.0704 Uiso calc .
H(2) ? 0.2117 0.1610 0.0387 1.00 0.1003 Uiso calc .
H(3) ? 0.1976 0.1532 -0.0898 1.00 0.2525 Uiso calc .
H(4) ? 0.2176 0.2115 -0.0513 1.00 0.2525 Uiso calc .
H(5) ? 0.3007 0.1543 -0.1033 1.00 0.1827 Uiso calc .
H(6) ? 0.3127 0.1727 -0.0340 1.00 0.1827 Uiso calc .
H(7) ? 0.3253 0.0704 -0.0278 1.00 0.1265 Uiso calc .
H(8) ? 0.2752 0.0575 -0.0788 1.00 0.1265 Uiso calc .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La(1) 0.0403(4) 0.0403 0.0403 0.0000 0.0000 0.0000
Co(1) 0.0371(6) 0.0509(7) 0.0551(7) 0.001(2) 0.0000 0.0000
Cl(1) 0.1323 0.1323 0.1323 0.0183 0.0183 0.0183
O(1) 0.041(2) 0.045(2) 0.051(3) 0.014(6) -0.007(6) -0.001(2)
O(2) 0.056(3) 0.042(2) 0.081(4) 0.002(8) -0.019(8) -0.004(2)
O(3) 0.3160 0.3981 0.2939 0.1113 0.1556 0.2493
O(4) 0.3226 0.3226 0.3226 -0.0770 -0.0770 -0.0770
N(1) 0.039(3) 0.069(4) 0.067(6) -0.007(6) 0.002(5) -0.010(3)
N(2) 0.0675 0.0675 0.0675 0.0000 0.0000 0.0000
C(1) 0.052(3) 0.045(3) 0.046(5) 0.005(6) -0.002(7) -0.005(3)
C(2) 0.053(5) 0.053(4) 0.156(10) -0.01(1) 0.03(1) -0.009(4)
C(3) 0.11(1) 0.17(2) 0.51(5) 0.23(3) 0.13(2) 0.03(1)
C(4) 0.18(2) 0.12(1) 0.16(2) 0.03(1) 0.03(2) -0.05(1)
C(5) 0.090(10) 0.11(1) 0.16(1) -0.05(1) 0.055(10) -0.030(9)
C(6) 0.2156 0.2156 0.2156 0.0168 0.0168 0.0168
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
La(1) O(1) 2.746(4)
Co(1) O(1) 2.079(5)
Co(1) O(1) 2.079(5)
Co(1) O(2) 2.074(5)
Co(1) O(2) 2.074(5)
Co(1) N(1) 2.098(7)
Co(1) N(1) 2.098(7)
Cl(1) O(3) 1.356
Cl(1) O(3) 1.356
Cl(1) O(3) 1.356
Cl(1) O(4) 1.462
O(1) C(1) 1.252(9)
O(2) C(1) 1.251(9)
N(1) C(2) 1.50(1)
N(1) C(5) 1.47(2)
N(1) H(1) 0.940
N(2) C(6) 1.352
N(2) C(6) 1.352
N(2) C(6) 1.352
N(2) C(6) 1.352
C(1) C(2) 1.51(1)
C(2) C(3) 1.40(3)
C(2) H(2) 1.043
C(3) C(4) 1.46(3)
C(3) H(3) 0.924
C(3) H(4) 0.970
C(4) C(5) 1.44(3)
C(4) H(5) 0.916
C(4) H(6) 1.031
C(5) H(7) 0.951
C(5) H(8) 0.972