#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101096.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_4101096
loop_
_publ_author_name
'Morris, Russell'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057933l
_journal_year                    2006
_chemical_formula_moiety         'Al19.20 Co12.80 O128 P32'
_chemical_formula_sum            'Al19.2 Co12.8 O128 P32'
_chemical_formula_weight         4311.44
_chemical_name_common            SIZ-7
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.0940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.2959(4)
_cell_length_b                   14.3715(5)
_cell_length_c                   28.5990(10)
_cell_measurement_temperature    150
_cell_volume                     4231.0(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Al19.20 Co12.80 O128 P32'
_cod_database_code               4101096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.14313(6) 0.14156(4) 0.36813(2) 0.02533(16) Uani 0.75 1 d P . .
Al1 Al 0.14313(6) 0.14156(4) 0.36813(2) 0.02533(16) Uani 0.25 1 d P . .
Co2 Co 0.63670(6) 0.02467(5) 0.30798(2) 0.01746(16) Uani 0.35 1 d P . .
Al2 Al 0.63670(6) 0.02467(5) 0.30798(2) 0.01746(16) Uani 0.65 1 d P . .
Co3 Co -0.14425(6) -0.00331(5) 0.44150(2) 0.01753(16) Uani 0.35 1 d P . .
Al3 Al -0.14425(6) -0.00331(5) 0.44150(2) 0.01753(16) Uani 0.65 1 d P . .
Co4 Co 0.35305(8) -0.12646(5) 0.38162(3) 0.01640(17) Uani 0.15 1 d P . .
Al4 Al 0.35305(8) -0.12646(5) 0.38162(3) 0.01640(17) Uani 0.85 1 d P . .
P5 P 0.33433(9) 0.02713(7) 0.30251(3) 0.02214(19) Uani 1 1 d . . .
P6 P 0.16042(9) -0.01420(7) 0.44591(3) 0.0239(2) Uani 1 1 d . . .
P7 P -0.16274(9) 0.15241(6) 0.36553(3) 0.0231(2) Uani 1 1 d . . .
P8 P 0.65500(9) -0.13356(6) 0.38365(3) 0.0240(2) Uani 1 1 d . . .
O1 O 0.4690(3) 0.0665(2) 0.31158(10) 0.0335(6) Uani 1 1 d . . .
O2 O 0.5176(3) -0.1176(3) 0.40153(12) 0.0434(8) Uani 1 1 d . . .
O3 O 0.0218(3) -0.0449(2) 0.43524(12) 0.0414(7) Uani 1 1 d . . .
O4 O 0.3160(3) -0.0628(2) 0.32936(12) 0.0393(7) Uani 1 1 d . . .
O5 O 0.1875(3) 0.0794(2) 0.42384(12) 0.0407(7) Uani 1 1 d . . .
O6 O -0.0299(3) 0.1314(3) 0.34604(12) 0.0417(7) Uani 1 1 d . . .
O7 O 0.6861(4) 0.0029(4) 0.24868(12) 0.0680(14) Uani 1 1 d . . .
O8 O 0.2521(4) -0.0874(3) 0.42755(15) 0.0598(11) Uani 1 1 d . . .
O9 O -0.1769(4) 0.1074(3) 0.41293(12) 0.0453(8) Uani 1 1 d . . .
O10 O 0.6666(3) -0.0868(3) 0.33650(11) 0.0442(8) Uani 1 1 d . . .
O11 O 0.2317(4) 0.0967(3) 0.31535(16) 0.0617(12) Uani 1 1 d . . .
O12 O 0.3146(4) -0.2438(2) 0.3693(2) 0.0687(13) Uani 1 1 d . . .
O13 O -0.1861(4) 0.0096(4) 0.50182(12) 0.0654(13) Uani 1 1 d . . .
O14 O 0.1847(5) 0.2654(2) 0.3793(2) 0.0777(16) Uani 1 1 d . . .
O15 O 0.7328(4) 0.1175(3) 0.33236(18) 0.0709(14) Uani 1 1 d . . .
O16 O -0.2492(4) -0.0936(3) 0.41838(16) 0.0707(14) 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 O14 1.857(4) . ?
Co1 O5 1.876(3) . ?
Co1 O6 1.885(3) . ?
Co1 O11 1.892(4) . ?
Co2 O15 1.795(4) . ?
Co2 O7 1.807(4) . ?
Co2 O10 1.822(4) . ?
Co2 O1 1.833(3) . ?
Co3 O13 1.796(4) . ?
Co3 O16 1.806(4) . ?
Co3 O9 1.817(4) . ?
Co3 O3 1.823(3) . ?
Co4 O12 1.767(4) . ?
Co4 O8 1.781(4) . ?
Co4 O2 1.782(4) . ?
Co4 O4 1.787(3) . ?
P5 O11 1.505(3) . ?
P5 O1 1.515(3) . ?
P5 O7 1.515(3) 2_655 ?
P5 O4 1.516(3) . ?
P6 O5 1.514(3) . ?
P6 O8 1.514(4) . ?
P6 O13 1.515(3) 5_556 ?
P6 O3 1.519(3) . ?
P7 O15 1.506(4) 1_455 ?
P7 O9 1.512(3) . ?
P7 O12 1.513(4) 3_455 ?
P7 O6 1.517(3) . ?
P8 O14 1.490(4) 3_545 ?
P8 O16 1.500(4) 1_655 ?
P8 O10 1.513(3) . ?
P8 O2 1.530(3) . ?
O7 P5 1.515(4) 2_655 ?
O12 P7 1.513(4) 3_545 ?
O13 P6 1.515(3) 5_556 ?
O14 P8 1.490(4) 3_455 ?
O15 P7 1.506(4) 1_655 ?
O16 P8 1.500(4) 1_455 ?
