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#$Date: 2018-01-24 13:54:44 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/00/2000082.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_2000082
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
'Durif, A.'
_publ_section_title
;
 Crystal chemistry of cyclo-hexaphosphates. IX. Structure of
 tetraammonium dimanganese cyclo-hexaphosphate oxalate hexahydrate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              965
_journal_page_last               968
_journal_paper_doi               10.1107/s0108270189010371
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C2 H28 Mn2 N4 O28 P6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.92(5)
_cell_angle_beta                 105.88(5)
_cell_angle_gamma                100.08(5)
_cell_formula_units_Z            1
_cell_length_a                   9.747(3)
_cell_length_b                   9.751(3)
_cell_length_c                   7.689(3)
_cell_volume                     673.084
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    2.101
_refine_ls_R_factor_gt           0.03
_refine_ls_wR_factor_gt          0.03
_cod_database_code               2000082
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn -0.15792(5) 0.11847(4) -0.29113(6)
P1 P -0.17081(7) -0.40931(7) -0.37697(9)
P2 P -0.36707(8) -0.21426(7) -0.3699(1)
P3 P -0.37492(8) -0.64337(7) -0.3171(1)
O1 O -0.0394(2) -0.4170(2) -0.2285(3)
O2 O -0.1536(2) -0.3809(2) -0.5538(3)
O3 O -0.2425(2) -0.2936(2) -0.2831(3)
O4 O -0.2940(2) -0.5541(2) -0.4315(3)
O5 O -0.2971(3) -0.0871(2) -0.4239(3)
O6 O -0.4541(2) -0.1985(3) -0.2417(3)
O7 O -0.4581(2) -0.3315(2) -0.5592(3)
O8 O -0.3591(3) -0.5562(3) -0.1318(3)
O9 O -0.3339(2) -0.7831(2) -0.3301(4)
O10 O 0.0348(2) 0.0210(2) -0.2064(3)
O11 O -0.1451(2) 0.0844(2) -0.0101(3)
O12 O -0.0925(3) 0.1655(3) -0.5250(3)
O13 O 0.0020(3) 0.3261(2) -0.1387(3)
O14 O -0.4347(4) 0.9481(3) -0.8119(5)
N1 N -0.6980(3) 0.2850(3) -0.1202(4)
N2 N -0.2784(3) 0.2989(4) -0.8334(4)
C1 C 0.0524(3) -0.0192(3) -0.0564(4)
H1 H -0.649(5) 0.216(5) -0.112(7)
H2 H -0.702(5) 0.321(5) -0.207(7)
H3 H -0.788(6) 0.240(6) -0.125(8)
H4 H -0.655(5) 0.364(5) -0.018(6)
H5 H -0.253(6) 0.229(6) -0.873(8)
H6 H -0.294(6) 0.355(6) -0.899(8)
H7 H -0.354(5) 0.266(5) -0.796(6)
H8 H -0.195(5) 0.363(5) -0.738(7)
H9 H -0.010(5) 0.233(5) -0.490(6)
H10 H -0.075(5) 0.104(5) -0.602(6)
H11 H -0.001(5) 0.346(5) -0.057(7)
H12 H -0.015(4) 0.391(4) -0.179(6)
H13 H -0.469(6) 1.031(6) -0.794(8)
H14 H -0.376(6) 0.957(6) -0.686(8)
O7A* O -0.5419(2) -0.6685(2) -0.4408(3)
O9* O -0.3339(2) 0.2169(2) -0.3301(4)
P3A* P -0.62508(8) -0.35663(7) -0.6829(1)
C1A C -0.0524(3) 0.0192(3) 0.0564(4)
O11A O 0.1451(2) -0.0844(2) 0.0101(3)
P2A* P -0.63293(8) -0.78574(7) -0.6301(1)
O4A* O -0.7060(2) -0.4459(2) -0.5685(3)
O8A* O -0.6409(3) -0.4438(3) -0.8682(3)
O9A* O -0.6661(2) -0.2169(2) -0.6699(4)
O10A O -0.0348(2) -0.0210(2) 0.2064(3)
Mn1A Mn 0.15792(5) -0.11847(4) 0.29113(6)
O3A* O -0.7575(2) -0.7064(2) -0.7169(3)
O5A* O -0.7029(3) -0.9129(2) -0.5761(3)
O6A* O -0.5459(2) -0.8015(3) -0.7583(3)
P1A* P -0.82919(7) -0.59069(7) -0.62303(9)
Mn1A* Mn -0.84208(5) -0.11847(4) -0.70887(6)
O5A O 0.2971(3) 0.0871(2) 0.4239(3)
O9A** O 0.3339(2) -0.2169(2) 0.3301(4)
O12A O 0.0925(3) -0.1655(3) 0.5250(3)
O13A O -0.0020(3) -0.3261(2) 0.1387(3)
Mn1A** Mn -0.84208(5) -1.11847(4) -0.70887(6)
O1A* O -0.9606(2) -0.5830(2) -0.7715(3)
O2A* O -0.8464(2) -0.6191(2) -0.4462(3)
H9A H 0.010(5) -0.233(5) 0.490(6)
H10A H 0.075(5) -0.104(5) 0.602(6)
H11A H 0.001(5) -0.346(5) 0.057(7)
H12A H 0.015(4) -0.391(4) 0.179(6)
Mn1* Mn -0.15792(5) -0.88153(4) -0.29113(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.35
N 0.68
O 0.68
P 1.05