#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101028.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_4101028
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja055725n
_journal_year                    2006
_chemical_formula_sum            'C12 H12 Co N8 O2'
_chemical_formula_weight         359.23
_chemical_name_common            Co-N3-Dpg-Square
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.347(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1733(4)
_cell_length_b                   6.7391(3)
_cell_length_c                   9.7645(3)
_cell_measurement_temperature    293(2)
_cell_volume                     684.80(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.742
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.02644(18) Uani 1 2 d S . .
O1 O -0.1114(2) 0.3118(3) -0.4825(2) 0.0508(6) Uani 1 1 d . . .
N1 N 0.32864(19) 0.1571(3) -0.14187(19) 0.0301(4) Uani 1 1 d . . .
N2 N 0.5287(2) 0.2312(3) 0.1594(2) 0.0481(6) Uani 1 1 d . . .
N3 N 0.6130(2) 0.3407(4) 0.4048(2) 0.0433(6) Uani 1 1 d . . .
N4 N 0.5687(2) 0.2840(3) 0.2807(2) 0.0370(5) Uani 1 1 d . . .
H1 H 0.361(3) 0.402(4) -0.046(3) 0.044 Uiso 1 1 d . . .
H2 H 0.257(3) -0.048(4) -0.269(3) 0.044 Uiso 1 1 d . . .
H3 H 0.178(3) 0.569(5) -0.196(3) 0.044 Uiso 1 1 d . . .
H4 H 0.085(3) 0.090(4) -0.425(3) 0.044 Uiso 1 1 d . . .
H6 H -0.040(2) 0.580(4) -0.386(3) 0.036(7) Uiso 1 1 d . . .
C1 C 0.3041(3) 0.3453(4) -0.1206(3) 0.0419(6) Uani 1 1 d . . .
C2 C 0.2422(3) 0.0710(5) -0.2591(3) 0.0460(7) Uani 1 1 d . . .
C3 C 0.1977(3) 0.4488(4) -0.2096(3) 0.0454(7) Uani 1 1 d . . .
C4 C 0.1356(3) 0.1630(4) -0.3541(3) 0.0508(8) Uani 1 1 d . . .
C5 C 0.1092(2) 0.3556(4) -0.3311(2) 0.0364(6) Uani 1 1 d . . .
C6 C -0.0128(3) 0.4569(4) -0.4331(3) 0.0419(7) Uani 1 1 d . . .
H1A H -0.178(3) 0.355(5) -0.512(3) 0.050(10) 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 N3 2.1128(19) 4_565 ?
Co1 N3 2.1128(19) 2_645 ?
Co1 N2 2.143(2) 3_655 ?
Co1 N2 2.143(2) . ?
Co1 N1 2.1850(19) 3_655 ?
Co1 N1 2.1850(19) . ?
O1 C6 1.420(4) . ?
N1 C1 1.330(3) . ?
N1 C2 1.332(3) . ?
N2 N4 1.158(3) . ?
N3 N4 1.193(3) . ?
N3 Co1 2.1128(19) 2_655 ?
C1 C3 1.379(4) . ?
C2 C4 1.364(4) . ?
C3 C5 1.387(4) . ?
C4 C5 1.367(4) . ?
C5 C6 1.525(4) . ?
C6 C6 1.549(5) 3_564 ?
