data_8000031
_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 'C68 H120 Ba Cl4 Co6 N14 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       21.6417(4)
_cell_length_b       21.6417(4)
_cell_length_c       21.6417(4)
_cell_angle_alpha    90
_cell_angle_beta     90
_cell_angle_gamma    90
_cell_volume         10136.18
_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
Ba(1) ? 0.0000 0.0000 0.0000 1.00 0.03145(5) Uani d SP
Co(1) ? 0.17311(5) 0.0000 0.0000 1.00 0.0431(3) Uani d S
Cl(1) ? 0.3747 0.3747 0.3747 1.00 0.0931 Uani d SP
O(1) ? 0.1102(2) 0.0717(2) -0.0007(5) 1.00 0.044(1) Uani d .
O(2) ? 0.0979(2) 0.1738(2) 0.0024(6) 1.00 0.056(1) Uani d .
O(3) ? 0.3267 0.4048 0.3735 1.00 0.1997 Uani d .
O(4) ? 0.4070 0.4070 0.4070 1.00 0.2843 Uani d SP
N(1) ? 0.2358(3) 0.0766(3) 0.0039(7) 1.00 0.057(2) Uani d .
N(2) ? 0.2500 0.2500 0.2500 1.00 0.0880 Uani d SP
N(3) ? 0.5000 0.5000 0.5000 1.00 0.0593 Uani d SP
C(1) ? 0.1305(3) 0.1250(3) 0.0017(7) 1.00 0.050(2) Uani d .
C(2) ? 0.1998(4) 0.1358(4) 0.002(2) 1.00 0.089(3) Uani d .
C(3) ? 0.223(1) 0.167(1) -0.050(2) 1.00 0.32(2) Uani d .
C(4) ? 0.283(1) 0.146(1) -0.063(2) 1.00 0.19(1) Uani d .
C(5) ? 0.2807(7) 0.0822(8) -0.0445(9) 1.00 0.113(6) Uani d .
C(6) ? 0.2179 0.2179 0.2179 1.00 0.1421 Uani d SP
C(7) ? 0.5394 0.5394 0.5394 1.00 0.0865 Uani d SP
H(1) ? 0.2576 0.0734 0.0435 1.00 0.0672 Uiso calc .
H(2) ? 0.2103 0.1598 0.0418 1.00 0.0998 Uiso calc .
H(3) ? 0.1937 0.1584 -0.0842 1.00 0.3216 Uiso calc .
H(4) ? 0.2230 0.2107 -0.0450 1.00 0.3216 Uiso calc .
H(5) ? 0.2880 0.1472 -0.1088 1.00 0.2279 Uiso calc .
H(6) ? 0.3113 0.1677 -0.0442 1.00 0.2279 Uiso calc .
H(7) ? 0.3213 0.0694 -0.0310 1.00 0.1190 Uiso calc .
H(8) ? 0.2698 0.0540 -0.0784 1.00 0.1190 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
Ba(1) 0.0314(3) 0.0314 0.0314 0.0000 0.0000 0.0000
Co(1) 0.0319(5) 0.0468(6) 0.0506(6) 0.003(2) 0.0000 0.0000
Cl(1) 0.0931 0.0931 0.0931 -0.0060 -0.0060 -0.0060
O(1) 0.037(2) 0.040(2) 0.055(2) -0.002(6) 0.012(5) -0.003(2)
O(2) 0.050(2) 0.042(2) 0.075(3) -0.010(7) -0.001(6) -0.004(2)
O(3) 0.1700 0.2254 0.2038 0.0247 0.0147 0.0705
O(4) 0.2843 0.2843 0.2843 -0.0741 -0.0741 -0.0741
N(1) 0.034(2) 0.065(4) 0.073(5) -0.003(8) 0.006(6) -0.010(2)
N(2) 0.0880 0.0880 0.0880 0.0000 0.0000 0.0000
N(3) 0.0593 0.0593 0.0593 0.0000 0.0000 0.0000
C(1) 0.040(3) 0.048(3) 0.063(4) -0.026(8) 0.000(8) -0.008(3)
C(2) 0.049(4) 0.055(4) 0.16(1) -0.02(1) 0.00(2) -0.021(4)
C(3) 0.10(1) 0.20(2) 0.66(8) 0.31(4) 0.13(3) 0.04(2)
C(4) 0.14(2) 0.11(1) 0.31(3) 0.10(2) 0.07(2) -0.01(1)
C(5) 0.075(8) 0.12(1) 0.15(1) -0.04(1) 0.045(9) -0.024(8)
C(6) 0.1421 0.1421 0.1421 0.0123 0.0123 0.0123
C(7) 0.0865 0.0865 0.0865 -0.0217 -0.0217 -0.0217
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Ba(1) O(1) 2.846(4)
Co(1) O(1) 2.063(4)
Co(1) O(1) 2.063(4)
Co(1) O(2) 2.120(5)
Co(1) O(2) 2.120(5)
Co(1) N(1) 2.144(6)
Co(1) N(1) 2.144(6)
Cl(1) O(3) 1.227
Cl(1) O(3) 1.227
Cl(1) O(3) 1.227
Cl(1) O(4) 1.214
O(1) C(1) 1.236(8)
O(2) C(1) 1.269(8)
N(1) C(2) 1.50(1)
N(1) C(5) 1.43(2)
N(1) H(1) 0.980
N(2) C(6) 1.205
N(2) C(6) 1.205
N(2) C(6) 1.205
N(2) C(6) 1.205
N(3) C(7) 1.478
N(3) C(7) 1.478
N(3) C(7) 1.478
N(3) C(7) 1.478
C(1) C(2) 1.517(9)
C(2) C(3) 1.40(4)
C(2) H(2) 1.034
C(3) C(4) 1.41(3)
C(3) H(3) 0.987
C(3) H(4) 0.962
C(4) C(5) 1.43(3)
C(4) H(5) 1.002
C(4) H(6) 0.871
C(5) H(7) 0.967
C(5) H(8) 0.984