#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006377.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_2006377
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1000
_journal_page_last  1003
_publ_section_title
;
Mercury(II) Diphosphate,  Hg~2~P~2~O~7~
;
loop_
_publ_author_name
 'Weil, Matthias'
 'Glaum, Robert'
_chemical_name_common  'mercury(II)-pyrophosphate'
_chemical_formula_moiety  'Hg~2~P~2~O~7~'
_chemical_formula_sum  'Hg2 O7 P2'
_chemical_formula_structural  'Hg~2~P~2~O~7~'
_chemical_formula_weight  575.12
_chemical_melting_point  660(10)
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  6.7060(10)
_cell_length_b  6.8060(10)
_cell_length_c  6.9970(10)
_cell_angle_alpha  100.73(2)
_cell_angle_beta  113.33(2)
_cell_angle_gamma  80.53(2)
_cell_volume  286.65(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.668
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0266
_refine_ls_wR_factor_obs   .0602
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Hg1  .30047(5)  .32278(5)  .36805(5)  .01696(12) Uani d . 1 . Hg
 Hg2  .10318(5)  .17062(5)  .75372(5)  .01336(12) Uani d . 1 . Hg
 P1  .3618(3)  .8703(3)  .1729(3)  .0106(4) Uani d . 1 . P
 P2  .2175(3)  .6585(3)  .7409(3)  .0103(4) Uani d . 1 . P
 O1  .3872(10)  .7496(10)  .9615(10)  .0163(12) Uani d . 1 . O
 O2  .0630(10)  .8313(9)  .6371(9)  .0144(12) Uani d . 1 . O
 O3  .5950(10)  .8792(10)  .3291(9)  .0157(12) Uani d . 1 . O
 O4  .3713(10)  .5578(9)  .6300(9)  .0139(12) Uani d . 1 . O
 O5  .2534(11)  .0848(9)  .1162(10)  .0162(12) Uani d . 1 . O
 O6  .0882(10)  .5150(10)  .7734(11)  .0174(12) Uani d . 1 . O
 O7  .2250(11)  .7582(10)  .2334(11)  .0182(13) Uani d . 1 . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Hg1  .0158(2)  .0185(2)  .0160(2)  -.00529(12)  .00773(14)  -.00622(13)
 Hg2  .0134(2)  .0121(2)  .0157(2)  -.00077(10)  .00654(12)  .00264(11)
 P1  .0081(9)  .0136(9)  .0098(9)  -.0001(7)  .0034(7)  .0015(7)
 P2  .0098(9)  .0105(9)  .0098(8)  -.0013(7)  .0034(7)  -.0002(7)
 O1  .011(3)  .022(3)  .016(3)  -.004(2)  .007(2)  -.005(2)
 O2  .015(3)  .014(3)  .008(2)  .000(2)  .000(2)  .000(2)
 O3  .018(3)  .016(3)  .010(3)  -.003(2)  .002(2)  .001(2)
 O4  .012(3)  .017(3)  .010(3)  -.001(2)  .004(2)  -.004(2)
 O5  .018(3)  .012(3)  .014(3)  .002(2)  .005(2)  -.003(2)
 O6  .015(3)  .014(3)  .024(3)  -.005(2)  .009(3)  .000(2)
 O7  .017(3)  .017(3)  .027(3)  -.001(2)  .012(3)  .009(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Hg1 O5 . 2.120(6) Y
 Hg1 O4 . 2.148(6) Y
 Hg1 O4 2_666 2.463(6) Y
 Hg1 O6 2_566 2.532(7) Y
 Hg1 O3 2_666 2.542(6) Y
 Hg1 O2 2_566 2.793(7) Y
 Hg1 P1 1_545 3.159(2) Y
 Hg1 O7 . 3.177(7) Y
 Hg1 P2 2_566 3.233(2) ?
 Hg1 P2 . 3.294(2) ?
 Hg1 O7 2_666 3.343(7) ?
 Hg1 O3 1_545 3.354(6) ?
 Hg1 P1 2_666 3.465(2) ?
 Hg1 Hg1 2_666 3.5975(11) Y
 Hg1 O6 . 3.603(7) ?
 Hg1 O1 2_666 3.607(6) ?
 Hg1 P2 2_666 3.629(2) ?
 Hg1 Hg2 . 3.7979(7) Y
 Hg1 O7 1_545 3.850(7) ?
 Hg1 Hg2 1_554 3.9482(9) ?
 Hg2 O7 2_566 2.208(6) Y
 Hg2 O3 2_666 2.276(7) Y
 Hg2 O6 . 2.310(7) Y
 Hg2 O2 1_545 2.324(6) Y
 Hg2 O5 1_556 2.475(7) Y
 Hg2 O2 2_566 2.509(6) Y
 Hg2 O1 2_667 3.280(6) Y
 Hg2 P1 2_666 3.388(2) Y
 Hg2 O1 1_545 3.393(7) ?
 Hg2 P1 2_566 3.416(2) ?
 Hg2 P2 1_545 3.436(2) ?
 Hg2 P2 . 3.553(2) ?
 Hg2 P2 2_566 3.569(2) ?
 Hg2 P1 1_546 3.581(2) ?
 Hg2 O5 2_556 3.640(7) ?
 Hg2 O4 2_566 3.728(6) ?
 Hg2 Hg2 2_556 3.7431(12) Y
 Hg2 O4 . 3.817(7) ?
 Hg2 Hg1 1_556 3.9482(9) ?
 P1 O7 . 1.504(7) Y
 P1 O3 . 1.515(7) Y
 P1 O5 1_565 1.566(7) Y
 P1 O1 1_554 1.611(6) Y
 P1 P2 1_554 2.945(3) Y
 P1 Hg1 1_565 3.159(2) ?
 P2 O6 . 1.508(7) Y
 P2 O2 . 1.518(6) Y
 P2 O4 . 1.530(6) Y
 P2 O1 . 1.596(6) Y
 P2 P1 1_556 2.945(3) ?
 P2 Hg1 2_566 3.233(2) ?
 O1 P1 1_556 1.611(6) ?
 O1 Hg2 2_667 3.280(6) ?
 O1 Hg2 1_565 3.393(7) ?
 O1 Hg1 2_666 3.607(6) ?
 O2 Hg2 1_565 2.324(6) ?
 O2 Hg2 2_566 2.509(6) ?
 O2 Hg1 2_566 2.793(7) ?
 O2 Hg1 2_666 4.237(7) ?
 O3 Hg2 2_666 2.276(7) ?
 O3 Hg1 2_666 2.542(6) ?
 O3 Hg1 1_565 3.354(6) ?
 O3 Hg2 1_665 4.048(6) ?
 O4 Hg1 2_666 2.463(6) ?
 O4 Hg2 2_566 3.728(6) ?
 O5 P1 1_545 1.566(7) ?
 O5 Hg2 1_554 2.475(7) ?
 O5 Hg2 2_556 3.640(7) ?
 O5 Hg2 2_656 4.181(6) ?
 O6 Hg1 2_566 2.532(7) ?
 O6 Hg2 2_567 4.123(7) ?
 O6 Hg1 1_556 4.216(7) ?
 O6 Hg2 2_566 4.256(7) ?
 O7 Hg2 2_566 2.208(6) ?
 O7 Hg1 2_666 3.343(7) ?
 O7 Hg1 1_565 3.850(7) ?