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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001773.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_2001773
loop_
_publ_author_name
'Lis, T.'
_publ_section_title
;
 Structure of phosphoglycolate (PG) in different ionization states.
 Structure of phosphoglycolic acid (H₃PG) and its salts: KH₂PG,
 NaH₂PG, K₃H₃(PG)₂, Na₂HPG.0.5H₂O, Na₅H(PG)₂.4H₂O and
 Na₃PG.4H₂O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              696
_journal_page_last               705
_journal_paper_doi               10.1107/S0108270192010758
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C2 H3 O6 P1,2Na,0.5(H2 O1)'
_chemical_formula_sum            'C2 H4 Na2 O7 P'
_chemical_formula_weight         209.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.520(6)
_cell_length_b                   13.442(6)
_cell_length_c                   8.996(5)
_cell_volume                     1272.1(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.54
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      2.13
_exptl_crystal_F_000             840
_cod_data_source_file            mu1010.cif
_cod_data_source_block           mu1010_structure_5_of_8
_cod_original_formula_sum        'C2 H4 Na2 O7 P1'
_cod_database_code               2001773
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na(1) .60024(15) .24661(10) .59949(15) .0257(4)
Na(2) .22691(13) .37428(11) .77215(15) .0236(4)
Na(3) .84764(13) .12210(11) .83234(14) .0212(4)
Na(4) 0 .5 .3651(2) .0290(6)
Na(5) .5 .5 .5661(2) .0239(5)
P(A) .90133(9) .35362(7) -.33139(9) .0153(2)
P(B) .67809(9) .39205(7) .29199(9) .0155(2)
O(1A) .9804(2) .3699(2) -.4655(2) .0226(7)
O(2A) 1.0007(2) .36088(19) -.1952(2) .0217(7)
O(3A) .8256(2) .25928(16) -.3189(3) .0197(6)
O(4A) .8085(3) .44324(18) -.3012(3) .0222(6)
O(5A) 1.1656(2) .3625(2) .0284(3) .0298(8)
O(6A) 1.0128(2) .35284(19) .2014(3) .0237(6)
O(1B) .5973(2) .37135(19) .4223(2) .0224(6)
O(2B) .5807(2) .38789(19) .1528(2) .0198(6)
O(3B) .7496(2) .48781(17) .2887(3) .0229(6)
O(4B) .7725(3) .30305(18) .2594(3) .0197(6)
O(5B) .4184(2) .3844(2) -.0795(3) .0218(6)
O(6B) .5754(2) .39349(19) -.2444(2) .0186(6)
O(7) .8087(3) .1093(3) .4665(3) .0278(7)
C(1A) 1.0531(3) .3590(3) .0678(4) .0148(8)
C(2A) .9498(4) .3620(4) -.0471(4) .0220(10)
C(1B) .5326(3) .3889(3) -.1134(3) .0166(8)
C(2B) .6336(3) .3877(4) .0065(4) .0162(8)
H(2A) .903(4) .305(3) -.031(4) .021(11)
H(21A) .905(6) .427(4) -.031(6) .075(18)
H(4A) .722(6) .432(4) -.280(7) .10(2)
H(2B) .675(4) .328(3) -.008(4) .004(9)
H(21B) .678(4) .442(3) -.007(4) .021(11)
H(4B) .857(5) .301(4) .237(5) .053(16)
H(71) .790(6) .054(5) .525(6) .10(2)
H(72) .818(5) .160(4) .506(4) .025(13)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1A) P(A) O(2A) 104.2(2)
O(1A) P(A) O(3A) 118.9(2)
O(1A) P(A) O(4A) 112.1(2)
O(2A) P(A) O(3A) 109.7(2)
O(2A) P(A) O(4A) 103.0(2)
O(3A) P(A) O(4A) 107.7(2)
P(A) O(2A) C(2A) 117.6(3)
O(2A) C(2A) C(1A) 111.6(4)
C(2A) C(1A) O(5A) 119.6(4)
C(2A) C(1A) O(6A) 114.1(3)
O(5A) C(1A) O(6A) 126.2(4)
O(1B) P(B) O(2B) 104.1(2)
O(1B) P(B) O(3B) 118.0(2)
O(1B) P(B) O(4B) 111.5(2)
O(2B) P(B) O(3B) 109.5(2)
O(2B) P(B) O(4B) 103.2(2)
O(3B) P(B) O(4B) 109.4(2)
P(B) O(2B) C(2B) 117.8(3)
O(2B) C(2B) C(1B) 112.5(3)
C(2B) C(1B) O(5B) 120.2(4)
C(2B) C(1A) O(6A) 114.5(3)
O(5A) C(1A) O(6A) 125.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P(A) O(1A) 1.482(2)
P(A) O(2A) 1.614(2)
P(A) O(3A) 1.502(2)
P(A) O(4A) 1.574(3)
O(2A) C(2A) 1.436(4)
C(2A) C(1A) 1.501(5)
C(1A) O(5A) 1.236(4)
C(1A) O(6A) 1.277(4)
P(B) O(1B) 1.475(2)
P(B) O(2B) 1.619(2)
P(B) O(3B) 1.491(3)
P(B) O(4B) 1.582(3)
O(2B) C(2B) 1.429(4)
C(2B) C(1B) 1.514(5)
C(1B) O(5B) 1.241(4)
C(1B) O(6B) 1.263(4)
