#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:50:20 +0100 (lun 21 de mar de 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101029.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_4101029
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja055725n
_journal_year                    2006
_chemical_formula_sum            'C14 H18 Co N8 O3 S'
_chemical_formula_weight         437.35
_chemical_name_common            Co-N3-Bpg-Honeycomb
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6544(2)
_cell_length_b                   13.4568(4)
_cell_length_c                   13.4163(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1848.52(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.572
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4101029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
S1 S 0.45439(13) 0.5000 1.25229(10) 0.0477(3) Uani 0.80 2 d SP . .
S1A S 0.3079(5) 0.5000 1.2644(4) 0.0537(12) Uani 0.20 2 d SP . .
Co1 Co 0.0000 0.62405(3) 0.5000 0.02499(18) Uani 1 2 d S . .
O1 O 0.3823(4) 0.6639(4) 1.0278(3) 0.0549(15) Uani 0.431(4) 1 d P . .
H1B H 0.3865 0.6133 1.0626 0.082 Uiso 0.431(4) 1 calc PR . .
O2 O 0.1882(4) 0.6454(2) 1.0545(2) 0.0468(10) Uani 0.569(4) 1 d P . .
H2B H 0.2314 0.5979 1.0834 0.070 Uiso 0.569(4) 1 calc PR . .
O3 O 0.3729(5) 0.5000 1.1393(4) 0.0741(14) Uani 0.80 2 d SP . .
O3A O 0.279(3) 0.5000 1.1518(15) 0.092(7) Uani 0.20 2 d SP . .
N1 N -0.1196(3) 0.5000 0.5192(2) 0.0314(6) Uani 1 2 d S . .
N2 N -0.2344(3) 0.5000 0.4967(2) 0.0308(6) Uani 1 2 d S . .
N3 N -0.3467(3) 0.5000 0.4745(3) 0.0603(10) Uani 1 2 d S . .
N4 N 0.1392(2) 0.72928(18) 0.47698(17) 0.0445(5) Uani 1 1 d . . .
N5 N 0.2500 0.7500 0.5000 0.0316(6) Uani 1 2 d S . .
N6 N 0.09079(18) 0.63014(14) 0.66622(13) 0.0292(4) Uani 1 1 d . . .
C1 C 0.0171(2) 0.63366(19) 0.73246(19) 0.0379(6) Uani 1 1 d . . .
H1A H -0.0724 0.6240 0.7060 0.046 Uiso 1 1 calc R . .
C2 C 0.2196(2) 0.64080(18) 0.70872(17) 0.0344(6) Uani 1 1 d . . .
H2A H 0.2743 0.6354 0.6656 0.041 Uiso 1 1 calc R . .
C3 C 0.0654(2) 0.6506(2) 0.83665(18) 0.0407(6) Uani 1 1 d . . .
H3A H 0.0094 0.6514 0.8789 0.049 Uiso 1 1 calc R . .
C4 C 0.2755(2) 0.6592(2) 0.81228(17) 0.0367(6) Uani 1 1 d . . .
H4A H 0.3655 0.6668 0.8374 0.044 Uiso 1 1 calc R . .
C5 C 0.1974(2) 0.66636(18) 0.87887(16) 0.0331(5) Uani 1 1 d . . .
C6 C 0.2553(3) 0.6939(2) 0.99298(17) 0.0383(6) Uani 1 1 d . . .
C7 C 0.3991(4) 0.6019(2) 1.3108(3) 0.0678(10) Uani 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
S1 O3 1.525(5) . ?
S1 S1A 1.613(6) . ?
S1 C7 1.761(3) . ?
S1 C7 1.761(3) 6_565 ?
S1 O3A 1.98(2) . ?
S1A O3A 1.46(2) . ?
S1A C7 1.697(4) . ?
S1A C7 1.697(4) 6_565 ?
S1A O3 1.985(8) . ?
Co1 N4 2.134(2) . ?
Co1 N4 2.134(2) 2_556 ?
Co1 N1 2.1583(17) . ?
Co1 N1 2.1583(17) 5_566 ?
Co1 N6 2.1730(17) . ?
Co1 N6 2.1731(17) 2_556 ?
O1 C6 1.364(5) . ?
O2 C6 1.394(4) . ?
O3 O3A 1.06(2) . ?
N1 N2 1.176(4) . ?
N1 Co1 2.1583(17) 5_566 ?
N2 N3 1.150(4) . ?
N4 N5 1.168(2) . ?
N5 N4 1.168(2) 7_566 ?
N6 C1 1.340(3) . ?
N6 C2 1.340(3) . ?
C1 C3 1.368(3) . ?
C2 C4 1.374(3) . ?
C3 C5 1.380(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.530(3) . ?
C6 C6 1.528(5) 7_567 ?
