#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008710.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_1008710
loop_
_publ_author_name
'Schuelke, U'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Preparation and crystal structure of guanidinium cyclododecaphosphate
hexahydrate: (C (N H2)3)12 P12 O36 . 6(H2 O)
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1232
_journal_page_last               1236
_journal_paper_doi               10.1002/zaac.19956210721
_journal_volume                  621
_journal_year                    1995
_chemical_formula_structural     '(C (N H2)3)12 (P12 O36) (H2 O)6'
_chemical_formula_sum            'C12 H84 N36 O42 P12'
_chemical_name_systematic
;
Dodecaguanidinium cyclo-dodecaphosphate hexahydrate
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.904(7)
_cell_length_b                   15.904(7)
_cell_length_c                   16.67(2)
_cell_volume                     3651.6
_refine_ls_R_factor_all          0.05
_cod_original_formula_sum        'H84 N36 O42 P12'
_cod_database_code               1008710
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 6 c 0.60207(8) -0.00418(8) 0.5 1. 0 d
P2 P5+ 6 c 0.97813(8) 0.41509(8) 0.48548(9) 1. 0 d
P3 P5+ 6 c 0.91962(8) 0.26897(8) 0.6167(1) 1. 0 d
P4 P5+ 6 c 0.79627(9) 0.07155(8) 0.5618(1) 1. 0 d
O1 O2- 6 c 0.5657(3) -0.1040(3) 0.5298(3) 1. 0 d
O2 O2- 6 c 0.6033(3) 0.6211(3) 0.9129(3) 1. 0 d
O3 O2- 6 c 0.5033(3) 0.4682(2) 0.5311(2) 1. 0 d
O4 O2- 6 c 0.6254(2) 0.6960(2) 0.0496(3) 1. 0 d
O5 O2- 6 c 0.0721(3) 0.4619(3) 0.4420(3) 1. 0 d
O6 O2- 6 c 0.3519(3) 0.4648(3) 0.9409(3) 1. 0 d
O7 O2- 6 c 0.0106(2) 0.6413(2) 0.0601(3) 1. 0 d
O8 O2- 6 c 0.1572(3) 0.7168(3) 0.1530(3) 1. 0 d
O9 O2- 6 c 0.2673(3) 0.0149(3) 0.6697(3) 1. 0 d
O10 O2- 6 c 0.1847(2) 0.3129(2) 0.0499(2) 1. 0 d
O11 O2- 6 c 0.8127(3) 0.0212(3) 0.4951(3) 1. 0 d
O12 O2- 6 c 0.2416(3) 0.1975(3) 0.6455(3) 1. 0 d
O13 O2- 6 c 0.2081(4) 0.8128(3) 0.6450(4) 1. 0 d
O14 O2- 6 c 0.1458(6) 0.3430(5) 0.8452(6) 1. 2 d
C1 C4+ 2 b 0.6667 0.3333 0.4787(6) 1. 0 d
C2 C4+ 2 a 0. 0. 0.1463(6) 1. 0 d
C3 C4+ 2 b 0.6667 0.3333 0.9726(5) 1. 0 d
C4 C4+ 6 c 0.8507(4) 0.4723(4) 0.7520(3) 1. 0 d
C5 C4+ 6 c 0.4189(5) 0.5626(5) 0.7328(4) 1. 0 d
C6 C4+ 6 c 0.8586(5) 0.0572(5) 0.8580(5) 1. 0 d
N1 N3- 6 c 0.2625(3) 0.5773(3) 0.9795(4) 1. 0 d
N2 N3- 6 c 0.9699(3) 0.9061(3) 0.1459(4) 1. 0 d
N3 N3- 6 c 0.2964(3) 0.7250(3) 0.4738(4) 1. 0 d
N4 N3- 6 c 0.5535(4) 0.3669(4) 0.6785(3) 1. 0 d
N5 N3- 6 c 0.5369(4) 0.157(4) 0.7881(3) 1. 0 d
N6 N3- 6 c 0.8520(4) 0.5477(4) 0.7867(4) 1. 0 d
N7 N3- 6 c 0.4220(4) 0.5896(4) 0.6565(4) 1. 0 d
N8 N3- 6 c 0.3535(5) 0.4758(4) 0.7574(4) 1. 0 d
N9 N3- 6 c 0.6290(5) 0.1423(6) 0.2796(5) 1. 0 d
N10 N3- 6 c 0.1357(5) -0.0309(5) 0.4328(4) 1. 0 d
N11 N3- 6 c 0.2363(5) 0.0880(5) 0.8366(4) 1. 0 d
N12 N3- 6 c 0.2037(5) 0.0097(5) 0.3073(4) 1. 0 d
H1 H1+ 6 c 0.529(4) 0.260(4) 0.483(5) 1. 0 d
H2 H1+ 6 c 0.200(5) 0.563(4) 0.979(5) 1. 0 d
H3 H1+ 6 c 0.116(4) 0.128(4) 0.159(4) 1. 0 d
H4 H1+ 6 c 0.130(4) 0.039(4) 0.140(5) 1. 0 d
H5 H1+ 6 c 0.235(4) 0.694(4) 0.478(4) 1. 0 d
H6 H1+ 6 c 0.206(4) 0.547(4) 0.457(5) 1. 0 d
H7 H1+ 6 c 0.188(4) 0.607(4) 0.162(5) 1. 0 d
H8 H1+ 6 c 0.223(5) 0.523(4) 0.161(5) 1. 0 d
H9 H1+ 6 c 0.558(5) 0.117(5) 0.843(5) 1. 0 d
H10 H1+ 6 c 0.127(5) 0.641(5) 0.271(5) 1. 0 d
H11 H1+ 6 c 0.574(5) 0.692(5) 0.336(5) 1. 0 d
H12 H1+ 6 c 0.595(5) 0.754(5) 0.256(5) 1. 0 d
H13 H1+ 6 c 0.647(5) 0.175(5) 0.132(5) 1. 0 d
H14 H1+ 6 c 0.536(5) 0.155(5) 0.132(5) 1. 0 d
H15 H1+ 6 c 0.439(5) 0.131(5) 0.225(5) 1. 0 d
H16 H1+ 6 c 0.451(5) 0.106(5) 0.296(5) 1. 0 d
H17 H1+ 6 c 0.507(6) 0.394(7) 0.339(7) 1. 0 d
H18 H1+ 6 c 0.483(5) 0.309(5) 0.255(5) 1. 0 d
H19 H1+ 6 c 0.164(5) 0.029(5) 0.438(5) 1. 0 d
H20 H1+ 6 c 0.063(5) 0.157(5) 0.457(5) 1. 0 d
H21 H1+ 6 c 0.192(5) 0.234(5) 0.366(5) 1. 0 d
H22 H1+ 6 c 0.178(5) 0.225(5) 0.274(5) 1. 0 d
H23 H1+ 6 c 0.012(4) 0.211(5) 0.262(5) 1. 0 d
H24 H1+ 6 c 0.262(5) 0.094(5) 0.332(5) 1. 0 d
H25 H1+ 6 c 0.214(5) 0.869(5) 0.633(5) 1. 0 d
H26 H1+ 6 c 0.168(5) 0.787(5) 0.618(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
H1+ 1.000
