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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100792
loop_
_publ_author_name
'Souhassou, M.'
'Lecomte, C.'
'Blessing, R. H.'
_publ_section_title
;
 Crystal chemistry of Mg~2~P~2~O~7~.<i>n</i>H~2~O, <i>n</i> = 0, 2 and
 6: magnesium-oxygen coordination and pyrophosphate ligation and
 conformation
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              370
_journal_page_last               376
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Mg2 P2 O7,6(H2 O1)'
_chemical_formula_sum            'H12 Mg2 O13 P2'
_chemical_formula_weight         330.66
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.360(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.189(2)
_cell_length_b                   18.309(8)
_cell_length_c                   7.665(5)
_cell_volume                     1008.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.609
_exptl_crystal_density_diffrn    2.18
_exptl_crystal_F_000             680
_[local]_cod_data_source_file    cr0338.cif
_[local]_cod_data_source_block   cr0338a
_cod_original_cell_volume        1008.1
_cod_database_code               2100792
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 .0 .0 .0
Mg2 .5 .0 .5
Mg3 .1946(3) .25541(10) .5264(3)
P1 .2007(2) .09659(8) -.3012(2)
P2 .1693(2) .10375(8) .3232(2)
O1 .0213(5) .07342(19) .1990(5)
O2 .1799(5) .18668(19) .3132(5)
O3 .2753(5) .17353(19) -.3052(5)
O4 .0903(5) .0842(2) .5126(5)
O5 .3583(5) .0686(2) .3147(5)
O6 .0575(5) .0855(2) -.1680(5)
O7 .3560(5) .0403(2) -.2929(5)
O(w)1 .2907(6) -.0223(3) .0255(6)
O(w)2 .1261(6) .3383(2) .3458(5)
O(w)3 .2006(7) .3346(3) .7227(6)
O(w)4 .4715(6) .2831(3) .4976(6)
O(w)5 .2982(6) -.0792(3) .4558(6)
O(w)6 -.0899(6) .2424(3) .5646(7)
H11 .329(8) -.004(3) -.067(8)
H12 .341(9) .000(3) .096(8)
H21 .126(8) .389(4) .381(8)
H22 -.002(9) .335(3) .289(8)
H31 .114(9) .359(4) .780(9)
H32 .295(9) .362(4) .758(9)
H41 .516(10) .284(4) .583(9)
H42 .511(8) .320(3) .409(8)
H51 .308(8) -.114(3) .353(8)
H52 .201(9) -.071(4) .460(9)
H61 -.153(9) .249(4) .472(9)
H62 -.155(9) .250(3) .664(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mg1 O1 2.033(4)
Mg1 O6 2.077(4)
Mg1 O(w)1 2.131(4)
Mg3 O3 2.046(4)
Mg3 O2 2.061(4)
Mg3 O(w)4 2.074(4)
P1 O4 1.621(4)
P1 O6 1.493(4)
P1 O3 1.507(4)
P1 O7 1.518(4)
Mg2 O7 2.066(4)
Mg2 O(w)5 2.068(4)
Mg2 O5 2.124(4)
Mg3 O(w)3 2.087(5)
Mg3 O(w)6 2.092(5)
Mg3 O(w)2 2.098(4)
P2 O4 1.620(4)
P2 O1 1.504(4)
P2 O5 1.507(4)
P2 O2 1.520(4)
_journal_paper_doi 10.1107/S0108768191014313