#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100627.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_7100627
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Ming-Liang Tong'
'Wei-Xiong Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
An Organically Sandwiched Cobalt Hydroxide Possessing a
Distorted Kagom/'e Lattice: Evidence for coexistence of
Spin Frustration and Long range ordering
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511612k
_journal_year                    2006
_chemical_formula_sum            'C16 H22 Co3 O10'
_chemical_formula_weight         551.13
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6274(9)
_cell_length_b                   10.0360(7)
_cell_length_c                   28.5576(19)
_cell_measurement_temperature    293(2)
_cell_volume                     3905.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.875
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100627
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'
'-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
Co1 Co 0.53086(5) 0.23131(7) 0.28203(2) 0.0211(2) Uani 1 1 d . . .
Co2 Co 0.38877(5) 0.02044(7) 0.24810(2) 0.0168(2) Uani 1 1 d . . .
Co3 Co 0.25991(5) 0.27575(7) 0.25481(2) 0.0183(2) Uani 1 1 d . . .
O1 O 0.4974(2) 0.0471(3) 0.29954(13) 0.0209(8) Uani 1 1 d . . .
O2 O 0.4795(3) -0.1332(4) 0.34354(15) 0.0453(12) Uani 1 1 d U . .
O3 O 0.7029(3) 0.1644(4) 0.30309(13) 0.0261(8) Uani 1 1 d . . .
O4 O 0.7730(3) -0.0355(4) 0.29473(14) 0.0294(9) Uani 1 1 d . . .
O5 O 0.5045(3) 0.5273(4) 0.30472(14) 0.0286(9) Uani 1 1 d . . .
O6 O 0.5127(3) 0.3324(4) 0.33990(13) 0.0281(9) Uani 1 1 d . . .
O7 O 0.2926(3) 0.3963(3) 0.31053(13) 0.0244(8) Uani 1 1 d . . .
O8 O 0.2184(2) 0.5896(3) 0.29474(12) 0.0212(8) Uani 1 1 d . . .
O9 O 0.4024(2) 0.2316(3) 0.24188(12) 0.0189(8) Uani 1 1 d . . .
H9B H 0.4183 0.2548 0.2094 0.023 Uiso 1 1 calc R . .
O10 O 0.6161(2) 0.3179(4) 0.23677(12) 0.0184(7) Uani 1 1 d . . .
H10A H 0.5946 0.3001 0.2046 0.022 Uiso 1 1 calc R . .
C1 C 0.5773(4) 0.0424(5) 0.37525(17) 0.0214(11) Uani 1 1 d . . .
H1A H 0.5713 0.1395 0.3730 0.026 Uiso 1 1 calc R . .
C2 C 0.6835(4) 0.0029(6) 0.36442(19) 0.0288(13) Uani 1 1 d . . .
H2A H 0.6884 -0.0945 0.3660 0.035 Uiso 1 1 calc R . .
C3 C 0.7527(5) 0.0621(9) 0.4011(2) 0.057(2) Uani 1 1 d U . .
H3A H 0.7518 0.1585 0.3986 0.069 Uiso 1 1 calc R . .
H3B H 0.8191 0.0321 0.3950 0.069 Uiso 1 1 calc R . .
C4 C 0.7228(6) 0.0211(10) 0.4507(3) 0.070(2) Uani 1 1 d U . .
H4A H 0.7310 -0.0743 0.4543 0.084 Uiso 1 1 calc R . .
H4B H 0.7655 0.0649 0.4732 0.084 Uiso 1 1 calc R . .
C5 C 0.6176(5) 0.0581(9) 0.4608(2) 0.056(2) Uani 1 1 d U . .
H5A H 0.6111 0.1543 0.4608 0.067 Uiso 1 1 calc R . .
H5B H 0.5995 0.0257 0.4916 0.067 Uiso 1 1 calc R . .
C6 C 0.5492(5) -0.0007(7) 0.4247(2) 0.0391(15) Uani 1 1 d U . .
H6A H 0.4826 0.0277 0.4312 0.047 Uiso 1 1 calc R . .
H6B H 0.5513 -0.0971 0.4267 0.047 Uiso 1 1 calc R . .
C7 C 0.5120(4) -0.0213(6) 0.33798(19) 0.0242(12) Uani 1 1 d . . .
C8 C 0.7209(3) 0.0477(5) 0.31689(18) 0.0206(11) Uani 1 1 d . . .
C9 C 0.4166(4) 0.4986(5) 0.37659(18) 0.0237(11) Uani 1 1 d . . .
H9A H 0.3863 0.4202 0.3910 0.028 Uiso 1 1 calc R . .
C10 C 0.4720(4) 0.5727(7) 0.4146(2) 0.0368(15) Uani 1 1 d . . .
H10B H 0.5034 0.6507 0.4012 0.044 Uiso 1 1 calc R . .
H10C H 0.5229 0.5155 0.4273 0.044 Uiso 1 1 calc R . .
C11 C 0.4036(5) 0.6159(9) 0.4540(2) 0.054(2) Uani 1 1 d . . .
H11A H 0.4401 0.6683 0.4766 0.065 Uiso 1 1 calc R . .
H11B H 0.3784 0.5376 0.4699 0.065 Uiso 1 1 calc R . .
C12 C 0.3177(5) 0.6986(8) 0.4353(2) 0.054(2) Uani 1 1 d . . .
H12A H 0.2728 0.7179 0.4607 0.065 Uiso 1 1 calc R . .
H12B H 0.3424 0.7827 0.4234 0.065 Uiso 1 1 calc R . .
C13 C 0.2629(4) 0.6273(7) 0.3968(2) 0.0361(15) Uani 1 1 d . . .
H13A H 0.2123 0.6854 0.3843 0.043 Uiso 1 1 calc R . .
H13B H 0.2312 0.5486 0.4094 0.043 Uiso 1 1 calc R . .
C14 C 0.3336(4) 0.5863(5) 0.35705(17) 0.0209(11) Uani 1 1 d . . .
H14A H 0.3633 0.6676 0.3444 0.025 Uiso 1 1 calc R . .
C15 C 0.4826(3) 0.4498(5) 0.33722(18) 0.0195(11) Uani 1 1 d . . .
C16 C 0.2783(3) 0.5185(5) 0.31783(18) 0.0190(11) 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
Co1 O10 1.943(3) . ?
Co1 O6 1.955(4) . ?
Co1 O1 1.968(3) . ?
Co1 O9 2.093(3) . ?
Co2 O4 2.073(4) 6_556 ?
Co2 O10 2.080(4) 3_645 ?
Co2 O8 2.095(3) 8_655 ?
Co2 O5 2.096(4) 3_645 ?
Co2 O1 2.102(3) . ?
Co2 O9 2.135(3) . ?
Co3 O10 2.019(3) 6_556 ?
Co3 O9 2.025(3) . ?
Co3 O7 2.048(4) . ?
Co3 O3 2.142(4) 6_556 ?
Co3 O8 2.209(3) 8_655 ?
Co3 O4 2.406(4) 3_655 ?
O1 C7 1.310(6) . ?
O2 C7 1.218(7) . ?
O3 C8 1.260(6) . ?
O3 Co3 2.142(4) 6_656 ?
O4 C8 1.267(6) . ?
O4 Co2 2.073(4) 6_656 ?
O4 Co3 2.406(4) 3_645 ?
O5 C15 1.247(6) . ?
O5 Co2 2.096(4) 3_655 ?
O6 C15 1.251(6) . ?
O7 C16 1.259(6) . ?
O8 C16 1.269(6) . ?
O8 Co2 2.095(3) 8_665 ?
O8 Co3 2.209(3) 8_665 ?
O9 H9B 0.9800 . ?
O10 Co3 2.019(3) 6_656 ?
O10 Co2 2.080(4) 3_655 ?
O10 H10A 0.9800 . ?
C1 C6 1.524(8) . ?
C1 C7 1.527(7) . ?
C1 C2 1.533(7) . ?
C1 H1A 0.9800 . ?
C2 C8 1.518(7) . ?
C2 C3 1.530(9) . ?
C2 H2A 0.9800 . ?
C3 C4 1.531(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.509(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.511(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 C10 1.518(8) . ?
C9 C15 1.521(7) . ?
C9 C14 1.538(7) . ?
C9 H9A 0.9800 . ?
C10 C11 1.524(9) . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.532(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.509(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.545(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.512(7) . ?
C14 H14A 0.9800 . ?
