#------------------------------------------------------------------------------
#$Date: 2018-01-24 16:28:01 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015120
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
'Schülke, U.'
_publ_section_title
;
 Preparation and crystal structure of guanidinium cyclododecaphosphate
 telluric acid hydrate: (C (N H2)3)12 P12 O36. 12Te (O H)6 . 24H2 O
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   11
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1997
_journal_page_last               2002
_journal_paper_doi               10.1002/zaac.19966221131
_journal_volume                  622
_journal_year                    1996
_chemical_formula_sum            'C12 H192 N36 O132 P12 Te12'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.854(9)
_cell_length_b                   15.854(9)
_cell_length_c                   51.26(2)
_cell_volume                     11158.011
_exptl_crystal_density_diffrn    2.152
_cod_duplicate_entry             1008859
_cod_depositor_comments
;
 Marking attached hydrogen atoms. Marking atoms 'N3' and 'N4' as belonging to
 disorder assembly A, disorder sites '1' and '2' respectively. Marking atoms
 'N7', 'N8' and 'N9' as belonging to disorder assembly B, disorder sites
 '1', '2' and '3' respectively. Correcting the summary chemical formula.

 Antanas Vaitkus,
 2018-01-24
;
_cod_original_cell_volume        11158.010
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Te2 P2 O22 N6 C2 H26'
_cod_database_code               9015120
_amcsd_formula_title             'H192 N36 O132 P12 Te12'
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 0.00006 0.33201 0.22684 1.00000 . . .
Te2 0.99969 0.33401 0.42689 1.00000 . . .
P1 0.42660 0.02240 0.31011 1.00000 . . .
P2 0.30010 0.10520 0.31901 1.00000 . . .
O1 0.43800 0.42210 0.46180 1.00000 . . .
O2 0.35530 0.44810 0.41990 1.00000 . . .
O3 0.42460 0.31550 0.42050 1.00000 . . .
O4 0.55810 0.58130 0.20580 1.00000 . . .
O5 0.09220 0.31630 0.20600 1.00000 . . .
O6 0.08390 0.64420 0.08540 1.00000 . . .
O7 0.55380 0.61800 0.11510 1.00000 . . .
O8 0.27220 0.05300 0.40590 1.00000 . . .
O9 0.05650 0.27380 0.11510 1.00000 . . .
O10 0.27790 0.22410 0.21570 1.00000 . . .
O11 0.60700 0.55060 0.40660 1.00000 . . .
O12 -0.06780 0.38450 0.07450 1.00000 . . .
O13 0.62920 0.06870 0.35020 1.00000 . . .
O14 0.55610 0.48900 0.29230 1.00000 . . .
O15 0.33070 0.40180 0.03190 1.00000 2 . .
O16 0.43570 0.50480 0.37470 1.00000 . . .
O17 0.13300 0.43080 0.00560 1.00000 . . .
O18 0.34040 0.21620 0.32810 1.00000 . . .
O19 0.14350 0.49930 0.16510 1.00000 . . .
O20 0.50520 0.35890 0.50160 1.00000 . . .
O21 0.47970 0.17130 0.49820 1.00000 . . .
O22 0.19110 0.32260 0.30430 1.00000 . . .
N1 0.23810 0.63000 0.23320 1.00000 . . .
N2 0.57300 0.29310 0.23000 1.00000 . . .
N3 0.37750 0.61450 0.03100 0.62000 2 A 1
N4 0.35700 0.59600 0.29840 0.38000 2 A 2
N5 0.05840 0.09730 0.22900 1.00000 . . .
N6 0.07000 0.09600 0.29750 1.00000 . . .
N7 -0.02000 0.07000 0.03870 0.41000 2 B 1
N8 0.57300 0.31300 0.30440 0.38000 2 B 2
N9 0.61400 0.24800 0.37670 0.21000 2 B 3
C1 0.00000 0.00000 0.43410 1.00000 . . .
C2 0.00000 0.00000 0.10150 1.00000 . . .
C3 0.00000 0.00000 0.36740 1.00000 . . .
C4 0.00000 0.00000 0.22950 1.00000 . . .
C5 0.00000 0.00000 0.29830 1.00000 . . .
C6 0.00000 0.00000 0.03460 1.00000 . . .
H1 0.39000 0.11000 0.19400 1.00000 . . .
H2 0.41000 0.29000 0.07000 1.00000 . . .
H3 0.40800 0.29100 0.40300 1.00000 . . .
H4 0.06000 0.46000 0.19100 1.00000 . . .
H5 0.26000 0.39000 0.47600 1.00000 . . .
H6 0.34000 0.42000 0.07100 1.00000 . . .
H7 0.03000 0.48000 0.11700 1.00000 . . .
H8 0.41000 0.45000 0.27500 1.00000 . . .
H9 0.47000 0.45000 0.21700 1.00000 . . .
H10 0.30000 0.18000 0.21800 1.00000 . . .
H11 0.31000 0.10000 0.06300 1.00000 . . .
H12 -0.02000 0.43000 0.05900 1.00000 . . .
H13 0.45000 0.68000 0.09800 1.00000 . . .
H14 0.57000 0.36000 0.76100 1.00000 . . .
H15 0.00000 0.13000 0.10300 1.00000 . . .
H16 0.13000 0.10000 0.10200 1.00000 . . .
H17 0.12700 0.12000 0.23200 1.00000 . . .
H18 0.02000 0.13000 0.23700 1.00000 . . .
H19 0.12000 0.48000 0.15100 1.00000 . . .
H20 0.15000 0.01000 0.49500 1.00000 . . .
H21 0.13900 0.49700 0.48400 1.00000 . . .
H22 0.18000 0.49500 0.50000 1.00000 . . .
H23 0.01000 0.21000 0.15000 1.00000 . . .
H24 0.54000 0.17000 0.49900 1.00000 . . .
H25 0.69000 0.87000 0.36300 1.00000 . . .
H26 0.63000 0.88000 0.31200 1.00000 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016725
