#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$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
loop_
_publ_author_name
'Elnagar, Hassan Y.'
'Ranken, Paul F.'
'Fronczek, Frank R.'
_publ_section_title
;
A pentaerythritol-derived spiro-diphosphonate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              905
_journal_page_last               906
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H14 O6 P2'
_chemical_formula_sum            'C7 H14 O6 P2'
_chemical_formula_weight         256.1
_chemical_melting_point          520.5(15)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.517(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4560(14)
_cell_length_b                   5.5761(9)
_cell_length_c                   11.9512(12)
_cell_measurement_temperature    100
_cell_volume                     1093.2(4)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.556
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '519-522 K' was changed to
'520.5(15)' - the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011076
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
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_
_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) Uani ? ? P
O1 .35845(5) .14492(8) .30174(7) .0182(3) Uani ? ? O
O2 .45337(4) .45944(13) .38308(6) .0132(3) Uani ? ? O
O3 .38079(5) .18275(15) .51608(7) .0196(3) Uani ? ? O
C1 .5 .1653(2) .25 .0121(5) Uani ? ? C
C2 .42830(7) .0022(2) .27299(9) .0170(4) Uani ? ? C
C3 .52303(6) .3186(2) .35399(8) .0130(4) Uani ? ? C
C4 .29603(7) .5333(2) .39320(13) .0230(5) Uani ? ? 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_
_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) ?