#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/58/2005882.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_2005882
loop_
_publ_author_name
'Lis, T.'
_publ_section_title
;
 Phosphonoacetic Acid (H₃AP) and its Salts KH₂AP.H₂ O,
 (NH₄)H₂AP, LiH₂AP, NaH₂AP.2H₂ O, K₂HAP, (NH₄)₂HAP,
 Na₂HAP.2H₂ O, (NH₄)₃AP.2H₂ O and Na₃AP.10H₂O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              28
_journal_page_last               42
_journal_paper_doi               10.1107/S0108270196009390
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K 1+, (C2 H4 O5 P) 1-, H2 O'
_chemical_formula_sum            'C2 H6 K O6 P'
_chemical_formula_weight         196.14
_chemical_name_systematic        'Potassium phosphonoacetate 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                 99.73(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.949(4)
_cell_length_b                   9.931(5)
_cell_length_c                   8.407(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     654.1(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'ω/2θ scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3523
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.992(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thick plates'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.084
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.059P)²+0.066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0934
_reflns_number_observed          1966
_reflns_number_total             2838
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1260.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.059P)^2^+0.066P] 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^)+(0.059P)^2^+0.066P] 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               2005882
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_refinement_flags
_atom_site_type_symbol
K 0.974(7) 0.2713(2) 0.67309(5) 0.18694(7) 0.0291(2) Uani d P K
K1 0.026(7) 0.211(7) 0.678(3) 0.175(4) 0.029(6) Uiso d P K
P 1 0.74585(5) 0.56082(4) 0.40482(5) 0.0174(1) Uani d . P
O1 1 0.9066(2) 0.60780(13) 0.3382(2) 0.0238(3) Uani d . O
O2 1 0.7863(2) 0.43454(12) 0.5077(2) 0.0250(3) Uani d . O
O3 1 0.5969(2) 0.54572(13) 0.2703(2) 0.0261(3) Uani d . O
O4 1 0.4810(2) 0.84142(14) 0.4082(2) 0.0255(3) Uani d . O
O5 1 0.7515(2) 0.90274(14) 0.4161(2) 0.0269(3) Uani d . O
O6 1 1.0974(2) 0.8599(2) 0.3690(2) 0.0345(4) Uani d . O
C1 1 0.6470(2) 0.8230(2) 0.4489(2) 0.0181(3) Uani d . C
C2 1 0.6935(3) 0.6930(2) 0.5368(2) 0.0206(3) Uani d . C
H1 1 0.9857(45) 0.5875(38) 0.3831(42) 0.050(9) Uiso d . H
H4 1 0.4632(59) 0.9135(52) 0.3613(58) 0.090(14) Uiso d . H
H61 1 0.9956(44) 0.8527(33) 0.3628(37) 0.044(8) Uiso d . H
H62 1 1.1059(53) 0.9459(43) 0.3265(52) 0.076(12) Uiso d . H
H21 1 0.6030(34) 0.6527(27) 0.5784(31) 0.028(6) Uiso d . H
H22 1 0.7983(33) 0.7031(25) 0.6107(31) 0.024(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'
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'
K K 0.2009 0.2494 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P O2 . . 110.10(10) no
O1 P O3 . . 110.60(10) no
O2 P O3 . . 114.10(10) no
O1 P C2 . . 107.00(10) no
O2 P C2 . . 107.20(10) no
O3 P C2 . . 107.50(10) no
C1 C2 P . . 112.6(2) no
O4 C1 C2 . . 113.5(2) no
O5 C1 C2 . . 123.5(2) no
O5 C1 O4 . . 122.9(2) no
O6 K O5 4_475 2_645 66.49(5) ?
O6 K O4 4_475 . 146.60(5) ?
O5 K O4 2_645 . 140.01(6) ?
O6 K O3 4_475 . 117.40(6) ?
O5 K O3 2_645 . 70.26(5) ?
O4 K O3 . . 72.04(6) ?
O6 K O2 4_475 3_666 132.46(7) ?
O5 K O2 2_645 3_666 84.77(5) ?
O4 K O2 . 3_666 78.38(5) ?
O3 K O2 . 3_666 83.78(6) ?
O6 K O6 4_475 1_455 111.99(8) ?
O5 K O6 2_645 1_455 139.49(7) ?
O4 K O6 . 1_455 63.57(5) ?
O3 K O6 . 1_455 130.25(6) ?
O2 K O6 3_666 1_455 66.82(5) ?
O6 K O2 4_475 2_655 65.54(5) ?
O5 K O2 2_645 2_655 130.37(5) ?
O4 K O2 . 2_655 82.44(5) ?
O3 K O2 . 2_655 123.61(6) ?
O2 K O2 3_666 2_655 139.20(5) ?
O6 K O2 1_455 2_655 72.42(6) ?
O6 K O4 4_475 4_575 61.12(6) ?
O5 K O4 2_645 4_575 74.82(4) ?
O4 K O4 . 4_575 101.09(7) ?
O3 K O4 . 4_575 65.45(6) ?
O2 K O4 3_666 4_575 147.26(6) ?
O6 K O4 1_455 4_575 142.54(5) ?
O2 K O4 2_655 4_575 71.72(4) ?
O6 K O1 4_475 1_455 91.14(7) ?
O5 K O1 2_645 1_455 85.36(5) ?
O4 K O1 . 1_455 108.08(5) ?
O3 K O1 . 1_455 127.90(5) ?
O2 K O1 3_666 1_455 47.71(5) ?
O6 K O1 1_455 1_455 54.22(5) ?
O2 K O1 2_655 1_455 107.45(6) ?
O4 K O1 4_575 1_455 150.51(5) ?
P O1 O2 . 3_766 122.25(8) ?
P O1 H1 . . 116.(3) ?
O2 O1 H1 3_766 . 8.(3) ?
K O1 H1 1_655 . 61.(3) ?
P O2 K . 3_666 139.28(8) ?
K1 O2 K 3_666 3_666 9.4(10) ?
P O2 K . 2_645 113.29(8) ?
K O2 K 3_666 2_645 97.43(5) ?
K1 O2 K 2_645 2_645 8.9(10) ?
P O3 K . . 134.96(8) ?
C1 C2 H21 . . 114.1(16) ?
P C2 H21 . . 100.9(16) ?
C1 C2 H22 . . 110.1(15) ?
P C2 H22 . . 102.1(15) ?
H21 C2 H22 . . 116.(2) ?
C1 O4 O3 . 2_655 113.48(11) ?
C1 O4 K . . 122.82(11) ?
O3 O4 K 2_655 . 91.49(7) ?
C1 O4 K . 4_576 116.06(11) ?
O3 O4 K 2_655 4_576 112.04(6) ?
K O4 K . 4_576 97.89(7) ?
C1 O4 H4 . . 109.(3) ?
O3 O4 H4 2_655 . 8.(4) ?
K O4 H4 . . 100.(3) ?
K O4 H4 4_576 . 110.(3) ?
C1 O5 H61 . . 125.5(9) ?
C1 O5 K . 2_655 132.97(12) ?
H61 O5 K . 2_655 99.9(9) ?
C1 O5 O6 . . 129.97(12) ?
H61 O5 O6 . . 6.7(9) ?
K O5 O6 2_655 . 96.42(6) ?
K1 O6 K 4_676 4_676 9.0(11) ?
K1 O6 K 1_655 4_676 109.6(9) ?
K1 O6 O5 4_676 . 93.8(11) ?
K1 O6 O5 1_655 . 127.6(11) ?
K O6 O5 4_676 . 102.38(8) ?
K O6 K 4_676 1_655 103.02(7) ?
O5 O6 K . 1_655 136.01(7) ?
K O6 O1 4_676 2_755 126.89(7) ?
O5 O6 O1 . 2_755 92.40(6) ?
K O6 O1 1_655 2_755 100.19(7) ?
K O6 H61 4_676 . 112.(2) ?
O5 O6 H61 . . 18.(2) ?
K O6 H61 1_655 . 118.(2) ?
O1 O6 H61 2_755 . 97.(2) ?
K O6 H62 4_676 . 115.(3) ?
O5 O6 H62 . . 93.(3) ?
K O6 H62 1_655 . 108.(3) ?
O1 O6 H62 2_755 . 13.(3) ?
H61 O6 H62 . . 101.(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
P O1 . 1.551(2) no
P O2 . 1.527(2) no
P O3 . 1.500(2) no
P C2 . 1.812(2) no
C2 C1 . 1.502(2) no
C1 O4 . 1.319(2) no
C1 O5 . 1.213(2) no
K O6 4_475 2.813(2) yes
K O5 2_645 2.818(2) yes
K O4 . 2.826(2) yes
K O3 . 2.860(2) yes
K O2 3_666 2.888(2) yes
K O6 1_455 2.900(2) yes
K O2 2_655 3.062(2) yes
K O4 4_575 3.100(2) yes
K O1 1_455 3.419(2) yes
K K 4_576 4.472(2) ?
K K 4_575 4.472(2) ?
K1 O6 4_475 2.61(3) ?
K1 O6 1_455 2.69(3) ?
K1 O5 2_645 2.86(2) ?
K1 O2 3_666 2.89(2) ?
K1 O2 2_655 2.98(2) ?
K1 O1 1_455 3.06(4) ?
K1 O4 . 3.11(4) ?
K1 O3 . 3.31(5) ?
K1 O4 4_575 3.36(3) ?
O1 O2 3_766 2.597(2) ?
O1 K1 1_655 3.06(4) ?
O1 K 1_655 3.419(2) ?
O1 H1 . 0.71(4) ?
O2 K1 3_666 2.89(2) ?
O2 K 3_666 2.888(2) ?
O2 K1 2_645 2.98(2) ?
O2 K 2_645 3.062(2) ?
C2 H21 . 0.94(3) ?
C2 H22 . 0.96(3) ?
O4 O3 2_655 2.537(2) ?
O4 K 4_576 3.100(2) ?
O4 K1 4_576 3.36(3) ?
O4 H4 . 0.82(5) ?
O5 H61 . 2.12(3) ?
O5 K 2_655 2.818(2) ?
O5 K1 2_655 2.86(2) ?
O5 O6 . 2.875(3) ?
O6 K1 4_676 2.61(3) ?
O6 K1 1_655 2.69(3) ?
O6 K 4_676 2.813(2) ?
O6 K 1_655 2.900(2) ?
O6 O1 2_755 3.013(2) ?
O6 H61 . 0.81(3) ?
O6 H62 . 0.93(4) ?
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 C2 C1 63.1(2) no
O2 P C2 C1 -178.7(2) no
O3 P C2 C1 -55.6(2) no
P C2 C1 O4 97.6(2) no
P C2 C1 O5 -81.4(2) no
