#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101134.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_4101134
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                78.989(9)
_cell_angle_beta                 79.253(9)
_cell_angle_gamma                70.956(8)
_cell_formula_units_Z            1
_cell_length_a                   7.0174(17)
_cell_length_b                   7.2752(18)
_cell_length_c                   12.901(4)
_cell_measurement_temperature    253(2)
_cell_volume                     605.6(3)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.778
_cod_database_code               4101134
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 -0.5000 0.0000 0.0000 0.03543(12) Uani 1 2 d S . .
S1 S -0.50790(9) -0.40698(9) 0.13913(5) 0.04501(16) Uani 1 1 d . . .
S2 S -0.91321(9) -0.32004(8) 0.13761(4) 0.03998(15) Uani 1 1 d . . .
S3 S -0.81689(7) 0.12030(7) 0.06429(4) 0.03026(13) Uani 1 1 d . . .
S4 S -0.39802(7) 0.03432(7) 0.14332(4) 0.02998(13) Uani 1 1 d . . .
C1 C -0.6476(3) -0.3395(3) 0.25807(15) 0.0284(4) Uani 1 1 d . . .
C2 C -0.8560(3) -0.2957(3) 0.25656(14) 0.0294(4) Uani 1 1 d . . .
C3 C -0.9945(3) -0.2388(3) 0.34659(17) 0.0398(5) Uani 1 1 d . . .
C4 C -0.9189(4) -0.2309(4) 0.43483(16) 0.0419(5) Uani 1 1 d . . .
C5 C -0.7103(4) -0.2748(3) 0.43653(16) 0.0372(5) Uani 1 1 d . . .
C6 C -0.5730(3) -0.3283(3) 0.34927(17) 0.0350(4) Uani 1 1 d . . .
C7 C -0.8049(3) 0.1661(3) 0.18891(14) 0.0256(4) Uani 1 1 d . . .
C8 C -0.6218(3) 0.1266(3) 0.22426(14) 0.0253(4) Uani 1 1 d . . .
C9 C -0.9943(3) 0.2538(3) 0.25005(14) 0.0304(4) Uani 1 1 d . . .
C10 C -0.6126(3) 0.1640(3) 0.32824(15) 0.0293(4) Uani 1 1 d . . .
N1 N -0.6868(3) -0.4049(2) 0.07784(14) 0.0386(4) Uani 1 1 d . . .
N2 N -1.1478(3) 0.3292(3) 0.29551(15) 0.0488(5) Uani 1 1 d . . .
N3 N -0.6103(3) 0.1967(3) 0.41101(14) 0.0441(4) Uani 1 1 d . . .
H1 H -1.138(4) -0.206(4) 0.346(2) 0.054 Uiso 1 1 d . . .
H2 H -1.013(4) -0.194(4) 0.496(2) 0.053 Uiso 1 1 d . . .
H3 H -0.665(4) -0.267(4) 0.494(2) 0.054 Uiso 1 1 d . . .
H4 H -0.433(4) -0.362(4) 0.348(2) 0.052 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 S3 2.1721(7) . ?
Co1 S3 2.1721(7) 2_455 ?
Co1 S4 2.1862(7) 2_455 ?
Co1 S4 2.1863(7) . ?
S1 N1 1.598(2) . ?
S1 C1 1.7230(19) . ?
S2 N1 1.608(2) . ?
S2 C2 1.711(2) . ?
S3 C7 1.7251(19) . ?
S4 C8 1.7248(18) . ?
C1 C2 1.394(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.360(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.366(3) . ?
C7 C8 1.367(3) . ?
C7 C9 1.430(2) . ?
C8 C10 1.435(3) . ?
C9 N2 1.143(3) . ?
C10 N3 1.142(3) . ?
