#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100774.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_7100774
loop_
_publ_author_name
'Shilun Qiu'
'Qianrong Fang'
'Jinyu Sun'
'Ge Tian'
'Yan Wei'
'Ming Xue'
'Xiaoyu Yang'
'Guangshan Zhu'
_publ_section_title
;
A novel chiral layered Co(II) coordination polymer
with helical chains from achiral materials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417184e
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C7 H9 Co N O7'
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.363(2)
_cell_length_b                   9.422(3)
_cell_length_c                   13.976(4)
_cell_measurement_temperature    293(2)
_cell_volume                     969.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.905
_cod_database_code               7100774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
C1 C 0.4792(6) 0.7310(5) 0.6754(3) 0.0241(11) Uani 1 1 d . . .
H1 H 0.4558 0.8056 0.7172 0.029 Uiso 1 1 calc R . .
C2 C 0.6510(7) 0.7209(5) 0.6349(3) 0.0242(11) Uani 1 1 d . . .
C3 C 0.6834(7) 0.6098(6) 0.5716(3) 0.0288(11) Uani 1 1 d . . .
H3 H 0.7977 0.5986 0.5442 0.035 Uiso 1 1 calc R . .
C4 C 0.5441(7) 0.5154(5) 0.5493(4) 0.0283(12) Uani 1 1 d . . .
H4 H 0.5623 0.4426 0.5054 0.034 Uiso 1 1 calc R . .
C5 C 0.3797(7) 0.5325(5) 0.5937(3) 0.0231(11) Uani 1 1 d . . .
C7 C 0.2209(7) 0.4325(5) 0.5782(3) 0.0243(12) Uani 1 1 d . . .
C6 C 0.7978(7) 0.8225(5) 0.6636(3) 0.0217(12) Uani 1 1 d . . .
N1 N 0.3455(6) 0.6382(4) 0.6571(3) 0.0234(9) Uani 1 1 d . . .
O6 O -0.1377(5) 0.5214(4) 0.7926(3) 0.0362(9) Uani 1 1 d . . .
O5 O 0.1585(5) 0.7462(3) 0.8439(2) 0.0321(9) Uani 1 1 d . . .
O4 O 0.7505(5) 0.9470(3) 0.6833(3) 0.0284(8) Uani 1 1 d . . .
O1 O 0.0794(5) 0.4584(3) 0.6257(2) 0.0277(8) Uani 1 1 d . . .
O2 O 0.2379(5) 0.3320(3) 0.5205(2) 0.0339(9) Uani 1 1 d . . .
O3 O 0.9599(5) 0.7793(3) 0.6658(2) 0.0274(8) Uani 1 1 d . . .
O7 O 0.4317(6) 0.0848(5) 0.6105(3) 0.0577(12) Uani 1 1 d . . .
Co1 Co 0.09791(8) 0.60542(6) 0.73554(4) 0.0218(2) 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
C1 N1 1.341(6) . ?
C1 C2 1.389(7) . ?
C2 C3 1.391(7) . ?
C2 C6 1.498(7) . ?
C3 C4 1.393(7) . ?
C4 C5 1.370(7) . ?
C5 N1 1.357(6) . ?
C5 C7 1.517(7) . ?
C7 O2 1.249(6) . ?
C7 O1 1.260(6) . ?
C6 O4 1.255(5) . ?
C6 O3 1.261(6) . ?
N1 Co1 2.149(4) . ?
O6 Co1 2.067(3) . ?
O5 Co1 2.062(3) . ?
O4 Co1 2.182(3) 3_656 ?
O1 Co1 2.072(3) . ?
O3 Co1 2.160(3) 1_655 ?
Co1 O3 2.160(3) 1_455 ?
Co1 O4 2.182(3) 3_646 ?
