#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/08/4100871.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_4100871
loop_
_publ_author_name
'Wilson, Scott R.'
'Prussak-Wieckowska, Teresa'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C12 H29 Co3 K O24'
_chemical_formula_weight         773.24
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.9064(4)
_cell_length_b                   12.9064(4)
_cell_length_c                   30.2416(15)
_cell_measurement_temperature    293(2)
_cell_volume                     5037.5(3)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    2.039
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               4100871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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 0.0000 0.5000 0.057871(6) 0.02179(5) Uani 1 2 d S . .
Co2 Co -0.049481(11) 0.604659(11) 0.209675(4) 0.01676(3) Uani 1 1 d . . .
K1 K -0.16459(3) 0.7500 0.1250 0.02641(9) Uani 1 2 d S . .
C1 C -0.31751(8) 0.41711(9) 0.26335(3) 0.0204(3) Uani 1 1 d . . .
C2 C -0.26873(9) 0.35614(9) 0.22676(4) 0.0213(3) Uani 1 1 d . . .
H2A H -0.3230 0.3288 0.2079 0.026 Uiso 1 1 calc R . .
H2B H -0.2320 0.2977 0.2395 0.026 Uiso 1 1 calc R . .
C3 C -0.19231(8) 0.41968(8) 0.19799(3) 0.0176(3) Uani 1 1 d . . .
C4 C -0.16647(9) 0.35010(9) 0.15790(3) 0.0208(3) Uani 1 1 d . . .
H4A H -0.1445 0.2828 0.1687 0.025 Uiso 1 1 calc R . .
H4B H -0.2291 0.3399 0.1407 0.025 Uiso 1 1 calc R . .
C5 C -0.08368(8) 0.39241(8) 0.12808(3) 0.0186(3) Uani 1 1 d . . .
C6 C -0.24479(9) 0.51904(9) 0.18203(3) 0.0232(3) Uani 1 1 d . . .
O1W O -0.69327(15) 0.94722(15) 0.20386(7) 0.1172(6) Uani 1 1 d U . .
O1 O -0.26331(6) 0.46093(6) 0.29238(2) 0.0213(2) Uani 1 1 d . . .
O2 O -0.41680(6) 0.41947(7) 0.26460(3) 0.0312(2) Uani 1 1 d . . .
O2W O -0.47341(17) 0.88117(17) 0.21159(6) 0.1243(7) Uani 1 1 d U . .
O3W O -0.31153(15) 0.63118(15) 0.08322(6) 0.1208(6) Uani 1 1 d U . .
O3 O 0.00928(6) 0.39037(6) 0.14098(2) 0.02082(19) Uani 1 1 d . . .
O4 O -0.11053(6) 0.42896(6) 0.09111(2) 0.0232(2) Uani 1 1 d . . .
O4WA O -0.4425(2) 0.68829(19) 0.20258(8) 0.0906(5) Uani 0.6311(19) 1 d PU . .
O4WB O -0.4913(2) 0.5987(2) 0.18117(8) 0.0447(6) Uani 0.3689(19) 1 d PU . .
O5 O -0.19942(6) 0.60537(6) 0.18834(3) 0.0242(2) Uani 1 1 d . . .
O5WA O -0.5685(3) 0.8283(3) 0.14401(11) 0.1665(15) Uani 0.8268(19) 1 d P . .
O5WB O -0.5068(4) 0.8907(4) 0.11848(16) 0.0324(7) Uani 0.1732(19) 1 d PU . .
O6 O -0.33358(7) 0.51122(7) 0.16489(3) 0.0418(3) Uani 1 1 d . . .
O7 O -0.09973(5) 0.44520(6) 0.22133(2) 0.01845(18) 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 O4 1.9713(8) . ?
Co1 O4 1.9713(8) 2_565 ?
Co1 O2 1.9864(8) 7_554 ?
Co1 O2 1.9864(8) 8_464 ?
Co2 O5 2.0400(8) . ?
Co2 O1 2.0530(8) 11_455 ?
Co2 O7 2.0608(7) 2_565 ?
Co2 O7 2.0886(7) 11_455 ?
Co2 O3 2.1421(7) 2_565 ?
Co2 O7 2.1865(8) . ?
Co2 Co2 2.9883(3) 2_565 ?
Co2 K1 3.5047(2) . ?
K1 O5 2.7120(8) 14_464 ?
K1 O5 2.7120(8) . ?
K1 O3 2.7447(8) 2_565 ?
K1 O3 2.7447(8) 13_454 ?
K1 O3W 2.7469(19) . ?
K1 O3W 2.7469(19) 14_464 ?
K1 O1 2.9827(8) 8_464 ?
K1 O1 2.9827(8) 11_455 ?
K1 Co2 3.5047(2) 14_464 ?
C1 O1 1.2569(13) . ?
C1 O2 1.2824(13) . ?
C1 C2 1.4967(15) . ?
C2 C3 1.5500(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O7 1.4264(12) . ?
C3 C6 1.5284(16) . ?
C3 C4 1.5451(15) . ?
C4 C5 1.5011(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.2619(13) . ?
C5 O3 1.2620(13) . ?
C6 O6 1.2618(15) . ?
C6 O5 1.2731(14) . ?
O1 Co2 2.0530(8) 12 ?
O1 K1 2.9827(8) 12 ?
O2 Co1 1.9864(8) 15_454 ?
O3 Co2 2.1421(7) 2_565 ?
O3 K1 2.7447(8) 2_565 ?
O4WA O4WB 1.467(4) . ?
O4WB O5WB 1.521(5) 14_464 ?
O5WA O5WB 1.371(6) . ?
O5WB O4WB 1.521(5) 14_464 ?
O7 Co2 2.0608(7) 2_565 ?
O7 Co2 2.0886(7) 12 ?
