#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011076.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_2011076
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  905
_journal_page_last  906
_publ_section_title
;
A pentaerythritol-derived spiro-diphosphonate
;
loop_
_publ_author_name
  'Elnagar, Hassan Y.'
  'Ranken, Paul F.'
  'Fronczek, Frank R.'
_chemical_formula_moiety  'C7 H14 O6 P2'
_chemical_formula_sum  'C7 H14 O6 P2'
_chemical_formula_weight  256.1
_chemical_melting_point  '519-522 K'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  -x,+y,1/2-z
  -x,-y,-z
  +x,-y,1/2+z
  1/2+x,1/2+y,+z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  16.4560(14)
_cell_length_b  5.5761(9)
_cell_length_c  11.9512(12)
_cell_angle_alpha  90
_cell_angle_beta  94.517(7)
_cell_angle_gamma  90
_cell_volume  1093.2(4)
_cell_formula_units_z  4
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.556
_diffrn_ambient_temperature  100
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_calc_attached_atom
_atom_site_type_symbol
  P  .37384(2)  .31415(5)  .40865(2)  .01415(5) Uij ? ? P
  O1  .35845(5)  .14492(8)  .30174(7)  .0182(3) Uij ? ? O
  O2  .45337(4)  .45944(13)  .38308(6)  .0132(3) Uij ? ? O
  O3  .38079(5)  .18275(15)  .51608(7)  .0196(3) Uij ? ? O
  C1  .5  .1653(2)  .25  .0121(5) Uij ? ? C
  C2  .42830(7)  .0022(2)  .27299(9)  .0170(4) Uij ? ? C
  C3  .52303(6)  .3186(2)  .35399(8)  .0130(4) Uij ? ? C
  C4  .29603(7)  .5333(2)  .39320(13)  .0230(5) Uij ? ? C
  H2a  .4082(9)  -.091(3)  .2078(14)  .035(4) Uiso ? ? H
  H2b  .4416(8)  -.115(2)  .3365(11)  .020(4) Uiso ? ? H
  H3a  .5634(8)  .428(3)  .3415(11)  .019(4) Uiso ? ? H
  H3b  .5409(9)  .212(3)  .4193(12)  .023(4) Uiso ? ? H
  H4a  .2968(9)  .603(3)  .3176(13)  .047(5) Uiso ? ? H
  H4b  .3078(9)  .656(3)  .4459(13)  .032(4) Uiso ? ? H
  H4c  .2459(9)  .477(3)  .4122(12)  .032(4) Uiso ? ? H
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
_atom_site_aniso_type_symbol
  P  .01555(10)  .01359(10)  .01307(10)  -.00223(8)  -.00033(9)  .00213(9) P
  O1  .0204(3)  .0184(3)  .0162(3)  -.0078(3)  -.0009(3)  -.0011(3) O
  O2  .0138(3)  .0103(3)  .0161(3)  -.0009(2)  .0014(2)  -.0017(2) O
  O3  .0236(3)  .0220(4)  .0145(3)  -.0015(3)  .0016(3)  .0054(3) O
  C1  .0191(5)  .0082(5)  .0113(5)  .0000  -.0005(4)  .0000 C
  C2  .0308(5)  .0103(4)  .0155(4)  -.0059(4)  .0002(4)  -.0004(3) C
  C3  .0153(4)  .0111(3)  .0131(4)  .0008(3)  -.0009(3)  -.0016(3) C
  C4  .0167(4)  .0242(5)  .0301(5)  .0022(4)  .0018(4)  .0061(5) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P O1 . . 1.5924(8) yes
  P O2 . . 1.5892(7) yes
  P O3 . . 1.4749(8) yes
  P C4 . . 1.7691(12) yes
  O1 C2 . . 1.4611(14) yes
  O2 C3 . . 1.4539(12) yes
  C1 C2 . . 1.5315(13) yes
  C1 C3 . . 1.5315(13) yes
  C2 H2a . .  .974(16) ?
  C2 H2b . . 1.010(13) ?
  C3 H3a . .  .921(13) ?
  C3 H3b . . 1.005(14) ?
  C4 H4a . .  .987(16) ?
  C4 H4b . .  .941(14) ?
  C4 H4c . .  .927(14) ?