#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/53/2005399.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_2005399
loop_
_publ_author_name
'Lis, T.'
_publ_section_title
;
 Ammonium Salts of Phosphoglycolic Acid (H₃PG): NH₄. H₂PG,
 3NH₄. H₂PG. HPG, 2NH₄. HPG and 3NH₄.PG.H₂O at 150K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2326
_journal_page_last               2332
_journal_paper_doi               10.1107/S0108270196002624
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '3N H4 + , C2 H2 O6 P1 3-, H2 O'
_chemical_formula_sum            'C2 H16 N3 O7 P'
_chemical_formula_weight         225.15
_chemical_name_systematic
;
triammonium phosphoglycolate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 93.37(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.318(4)
_cell_length_b                   14.086(5)
_cell_length_c                   9.657(4)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     993.7(8)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Kumar Diffraction, 1989)'
_computing_data_reduction        'KM4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
'Kuma KM4 computer-controlled four-circle ω/2θ diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2502
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505(2)
_exptl_crystal_density_meas      1.490
_exptl_crystal_density_method
'flotation in CCl~4~/CHCl~3~ at room temperature'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.122
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0971
_refine_ls_wR_factor_obs         0.0843
_reflns_number_observed          1517
_reflns_number_total             2317
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1249.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.064P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.064P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_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_type_symbol
P 1 0.74878(7) 0.63400(3) 0.11147(4) 0.01067(12) Uani d P
O1 1 0.7576(2) 0.57952(9) -0.02356(12) 0.0160(3) Uani d O
O2 1 0.7584(2) 0.55095(9) 0.22841(11) 0.0175(3) Uani d O
O3 1 0.9117(2) 0.69792(9) 0.14061(13) 0.0164(3) Uani d O
O4 1 0.5677(2) 0.68544(9) 0.12402(13) 0.0166(3) Uani d O
O5 1 0.7755(2) 0.41485(9) 0.41832(12) 0.0172(3) Uani d O
O6 1 0.7715(3) 0.51713(10) 0.59413(12) 0.0233(4) Uani d O
O7 1 0.6765(3) 0.26112(10) 0.57400(14) 0.0203(3) Uani d O
C1 1 0.7706(3) 0.49708(12) 0.4671(2) 0.0131(4) Uani d C
C2 1 0.7633(4) 0.58147(12) 0.3694(2) 0.0192(4) Uani d C
N1 1 0.5532(3) 0.63640(13) -0.2616(2) 0.0176(4) Uani d N
N2 1 0.2358(3) 0.59328(11) 0.1667(2) 0.0147(4) Uani d N
N3 1 0.9715(3) 0.34509(12) 0.1937(2) 0.0173(4) Uani d N
H7 1 0.7268(48) 0.3017(22) 0.5283(32) 0.038(8) Uiso d H
H70 1 0.5996(46) 0.2394(22) 0.5260(29) 0.032(8) Uiso d H
H2 1 0.8636(41) 0.6235(18) 0.3990(27) 0.025(7) Uiso d H
H20 1 0.6584(49) 0.6172(20) 0.3894(29) 0.032(7) Uiso d H
H11 1 0.5782(36) 0.6252(17) -0.1865(27) 0.016(6) Uiso d H
H12 1 0.5610(42) 0.6925(20) -0.2873(27) 0.025(7) Uiso d H
H13 1 0.6381(39) 0.6020(17) -0.3180(25) 0.020(6) Uiso d H
H14 1 0.4674(47) 0.6136(19) -0.2667(26) 0.021(8) Uiso d H
H21 1 0.2311(35) 0.5675(16) 0.2526(24) 0.013(5) Uiso d H
H22 1 0.2389(39) 0.5456(20) 0.1073(26) 0.026(7) Uiso d H
H23 1 0.1511(46) 0.6299(19) 0.1424(27) 0.027(7) Uiso d H
H24 1 0.3387(48) 0.6243(20) 0.1565(27) 0.026(7) Uiso d H
H31 1 0.9129(42) 0.3926(19) 0.2456(27) 0.030(7) Uiso d H
H32 1 1.0168(47) 0.2961(21) 0.2541(31) 0.038(8) Uiso d H
H33 1 1.0470(51) 0.3724(21) 0.1448(32) 0.039(8) Uiso d H
H34 1 0.8783(42) 0.3159(18) 0.1507(26) 0.019(6) Uiso d H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 P O2 103.30(10) no
O1 P O3 112.90(10) no
O1 P O4 113.00(10) no
O2 P O3 107.40(10) no
O2 P O4 106.90(10) no
O3 P O4 112.60(10) no
C2 O2 P 116.4(2) no
O2 C2 C1 110.8(2) no
O5 C1 O6 125.1(2) no
O5 C1 C2 119.5(2) no
O6 C1 C2 115.4(2) no
P O1 H11 115.8(7) ?
H7 O7 H70 107.(3) ?
O2 C2 H2 116.2(15) ?
C1 C2 H2 107.2(15) ?
O2 C2 H20 112.3(18) ?
C1 C2 H20 106.8(17) ?
H2 C2 H20 103.(2) ?
H11 N1 H12 118.(3) ?
H11 N1 H13 108.(2) ?
H12 N1 H13 104.(3) ?
H11 N1 H14 98.(3) ?
H12 N1 H14 119.(3) ?
H13 N1 H14 109.(3) ?
H21 N2 H22 107.(2) ?
H21 N2 H23 116.(2) ?
H22 N2 H23 110.(3) ?
H21 N2 H24 112.(2) ?
H22 N2 H24 105.(2) ?
H23 N2 H24 107.(3) ?
H31 N3 H32 110.(3) ?
H31 N3 H33 108.(3) ?
H32 N3 H33 118.(3) ?
H31 N3 H34 102.(2) ?
H32 N3 H34 101.(2) ?
H33 N3 H34 118.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O1 1.518(2) no
P O2 1.625(2) no
P O3 1.507(2) no
P O4 1.521(2) no
O2 C2 1.426(2) no
O5 C1 1.252(2) no
O6 C1 1.259(2) no
C1 C2 1.517(2) no
O7 H7 0.82(3) ?
O7 H70 0.77(3) ?
C2 H2 0.97(3) ?
C2 H20 0.95(3) ?
N1 H11 0.75(3) ?
N1 H12 0.83(3) ?
N1 H13 0.98(3) ?
N1 H14 0.70(3) ?
N2 H21 0.91(2) ?
N2 H22 0.88(3) ?
N2 H23 0.83(3) ?
N2 H24 0.88(3) ?
N3 H31 0.95(3) ?
N3 H32 0.95(3) ?
N3 H33 0.84(4) ?
N3 H34 0.88(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 H11 2.09(3) .
O1 N1 2.786(2) .
O2 N3 3.319(2) .
O4 H24 1.93(3) .
O4 N2 2.805(3) .
O5 H7 1.96(3) .
O5 O7 2.757(2) .
O5 N3 2.845(2) .
O7 O4 2.754(2) 2_645
N1 O4 2.746(2) 4_575
N1 O6 2.752(2) 1_554
N1 O5 2.859(3) 3_665
N2 O6 2.788(2) 3_666
N2 O3 2.791(3) 1_455
N2 O1 2.801(2) 3_665
N3 O3 2.725(2) 2_745
N3 O7 2.819(3) 4_565
N3 O1 2.853(3) 3_765
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 P O2 C2 176.5(2) no
O3 P O2 C2 57.0(2) no
O4 P O2 C2 -64.1(2) no
P O2 C2 C1 179.5(2) no
O5 C1 C2 O2 1.6(3) no
O6 C1 C2 O2 -178.6(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652155
