#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101133.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_4101133
loop_
_publ_author_name
'Yoshikatsu Umezono'
'Wataru Fujita'
'Kunio Awaga'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057207i
_journal_year                    2006
_chemical_formula_structural     '(C6 H4 N S2)2 (C8 Co N4 S4)'
_chemical_formula_sum            'C20 H8 Co N6 S8'
_chemical_formula_weight         647.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.484(7)
_cell_angle_beta                 101.650(7)
_cell_angle_gamma                90.923(6)
_cell_formula_units_Z            2
_cell_length_a                   7.212(4)
_cell_length_b                   13.392(8)
_cell_length_c                   14.121(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1197.5(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.802
_cod_database_code               4101133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27918(5) 0.80457(3) 0.24933(3) 0.01190(10) Uani 1 1 d . . .
S1 S 0.57903(9) 0.87740(5) 0.20936(5) 0.01298(14) Uani 1 1 d . . .
S2 S 0.72679(9) 1.05961(5) 0.40046(5) 0.01375(14) Uani 1 1 d . . .
S3 S 0.79179(10) 0.56970(5) 0.12795(5) 0.01653(14) Uani 1 1 d . . .
S4 S 0.91223(9) 0.71986(5) 0.33855(5) 0.01541(14) Uani 1 1 d . . .
S5 S 0.27540(9) 0.96823(5) 0.37922(5) 0.01161(13) Uani 1 1 d . . .
S6 S 0.08857(9) 0.84388(5) 0.13247(5) 0.01309(13) Uani 1 1 d . . .
S7 S 0.42005(9) 0.75135(5) 0.37106(5) 0.01255(13) Uani 1 1 d . . .
S8 S 0.25205(9) 0.63467(5) 0.12114(5) 0.01411(14) Uani 1 1 d . . .
N1 N 0.7263(3) 0.92695(17) 0.32622(18) 0.0142(4) Uani 1 1 d . . .
N2 N 0.8017(3) 0.69521(18) 0.21874(18) 0.0152(4) Uani 1 1 d . . .
N3 N 0.1147(3) 1.24317(18) 0.43108(18) 0.0181(5) Uani 1 1 d . . .
N4 N -0.1091(3) 1.09087(19) 0.10714(19) 0.0197(5) Uani 1 1 d . . .
N5 N 0.5928(3) 0.49726(19) 0.39280(18) 0.0191(5) Uani 1 1 d . . .
N6 N 0.3872(4) 0.35278(19) 0.06776(19) 0.0230(5) Uani 1 1 d . . .
C1 C 0.5286(3) 1.0028(2) 0.2051(2) 0.0116(5) Uani 1 1 d . . .
C2 C 0.6045(4) 1.0955(2) 0.3032(2) 0.0128(5) Uani 1 1 d . . .
C3 C 0.5761(4) 1.2033(2) 0.3152(2) 0.0166(5) Uani 1 1 d . . .
C4 C 0.4769(4) 1.2147(2) 0.2269(2) 0.0185(5) Uani 1 1 d . . .
C5 C 0.4031(4) 1.1210(2) 0.1277(2) 0.0171(5) Uani 1 1 d . . .
C7 C 0.9030(4) 0.5101(2) 0.2069(2) 0.0135(5) Uani 1 1 d . . .
C6 C 0.4259(4) 1.0140(2) 0.1160(2) 0.0152(5) Uani 1 1 d . . .
C8 C 0.9667(4) 0.5881(2) 0.3155(2) 0.0131(5) Uani 1 1 d . . .
C9 C 1.0629(4) 0.5559(2) 0.3928(2) 0.0148(5) Uani 1 1 d . . .
C10 C 1.0917(4) 0.4463(2) 0.3593(2) 0.0181(5) Uani 1 1 d . . .
C11 C 1.0255(4) 0.3673(2) 0.2507(2) 0.0195(6) Uani 1 1 d . . .
C12 C 0.9319(4) 0.3973(2) 0.1733(2) 0.0198(6) Uani 1 1 d . . .
C13 C 0.1514(3) 1.0376(2) 0.3129(2) 0.0119(5) Uani 1 1 d . . .
C14 C 0.0714(3) 0.9834(2) 0.2043(2) 0.0114(5) Uani 1 1 d . . .
C15 C 0.1328(4) 1.1521(2) 0.3769(2) 0.0129(5) Uani 1 1 d . . .
C16 C -0.0300(4) 1.0415(2) 0.1491(2) 0.0139(5) Uani 1 1 d . . .
C17 C 0.4307(4) 0.6106(2) 0.2966(2) 0.0130(5) Uani 1 1 d . . .
C18 C 0.3581(4) 0.5595(2) 0.1872(2) 0.0132(5) Uani 1 1 d . . .
C19 C 0.5194(4) 0.5484(2) 0.3509(2) 0.0138(5) Uani 1 1 d . . .
C20 C 0.3725(4) 0.4437(2) 0.1218(2) 0.0155(5) Uani 1 1 d . . .
H1 H 0.622(4) 1.265(3) 0.379(3) 0.019 Uiso 1 1 d . . .
H2 H 0.459(4) 1.290(3) 0.232(2) 0.019 Uiso 1 1 d . . .
H3 H 0.342(4) 1.132(3) 0.072(3) 0.019 Uiso 1 1 d . . .
H4 H 0.369(4) 0.954(3) 0.053(3) 0.019 Uiso 1 1 d . . .
H5 H 1.102(4) 0.604(3) 0.463(3) 0.018 Uiso 1 1 d . . .
H6 H 1.147(4) 0.423(3) 0.405(2) 0.018 Uiso 1 1 d . . .
H7 H 1.039(4) 0.296(3) 0.231(2) 0.019 Uiso 1 1 d . . .
H8 H 0.868(4) 0.347(3) 0.102(3) 0.019 Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S5 2.1751(12) . ?
Co1 S6 2.1781(11) . ?
Co1 S8 2.1886(12) . ?
Co1 S7 2.2061(12) . ?
Co1 S1 2.6163(13) . ?
S1 N1 1.618(2) . ?
S1 C1 1.748(3) . ?
S2 N1 1.628(2) . ?
S2 C2 1.728(3) . ?
S3 N2 1.606(2) . ?
S3 C7 1.717(3) . ?
S4 N2 1.604(2) . ?
S4 C8 1.718(3) . ?
S5 C13 1.725(3) . ?
S6 C14 1.721(3) . ?
S7 C17 1.731(3) . ?
S8 C18 1.737(3) . ?
N3 C15 1.154(3) . ?
N4 C16 1.151(3) . ?
N5 C19 1.155(3) . ?
N6 C20 1.146(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.397(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.377(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.386(4) . ?
C7 C8 1.406(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.403(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.411(4) . ?
C11 C12 1.378(4) . ?
C13 C14 1.372(4) . ?
C13 C15 1.432(3) . ?
C14 C16 1.435(3) . ?
C17 C18 1.371(4) . ?
C17 C19 1.435(3) . ?
C18 C20 1.441(3) . ?
