#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/58/2005886.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_2005886
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         '2K 1+, (C2 H3 O5 P) 2-'
_chemical_formula_sum            'C2 H3 K2 O5 P'
_chemical_formula_weight         216.21
_chemical_name_systematic
;
dipotassium phosphonoacetate
;
_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                 95.95(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.260(4)
_cell_length_b                   10.163(4)
_cell_length_c                   6.885(4)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     644.5(5)
_diffrn_ambient_temperature      150(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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2060
_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    1.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_meas      2.23
_exptl_crystal_density_method
'flotation at room temperature in CCl~4~/CHBr~2~CHBr~2~'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         0.061
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.048P)²+0.35P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0806
_refine_ls_wR_factor_obs         0.0731
_reflns_number_observed          1364
_reflns_number_total             1866
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1260.cif
_cod_data_source_block           VII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.048P)^2^+0.35P] 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^)+(0.048P)^2^+0.35P] 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               2005886
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 0.71562(5) 0.46028(5) 0.66964(8) 0.0092(2) Uani d P
O1 1 0.7175(2) 0.60794(15) 0.6948(3) 0.0139(3) Uani d O
O2 1 0.6008(2) 0.38449(16) 0.7595(3) 0.0155(3) Uani d O
O3 1 0.8706(2) 0.40375(14) 0.7502(3) 0.0124(3) Uani d O
O4 1 0.9320(2) 0.42800(14) 0.2996(3) 0.0131(3) Uani d O
O5 1 0.7867(2) 0.60000(15) 0.2296(3) 0.0151(3) Uani d O
C1 1 0.8116(3) 0.4882(2) 0.3028(4) 0.0100(3) Uani d C
C2 1 0.6973(3) 0.4218(2) 0.4095(4) 0.0103(4) Uani d C
K1 1 0.43317(5) 0.20399(4) 0.52224(7) 0.0138(2) Uani d K
K2 1 0.95003(5) 0.77537(4) 0.46557(6) 0.0132(2) Uani d K
H3 1 0.9496(49) 0.4576(43) 0.7503(67) 0.064(14) Uiso d H
H21 1 0.7035(32) 0.3362(29) 0.3834(44) 0.016(7) Uiso d H
H22 1 0.6020(33) 0.4535(29) 0.3545(42) 0.016(7) 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 . . 117.60(10) no
O1 P O3 . . 108.60(10) no
O2 P O3 . . 108.90(10) no
O1 P C2 . . 108.90(10) no
O2 P C2 . . 107.30(10) no
O3 P C2 . . 104.70(10) no
C1 C2 P . . 112.6(2) no
O4 C1 C2 . . 117.0(2) no
O5 C1 C2 . . 119.5(2) no
O5 C1 O4 . . 123.5(2) no
P O1 K1 . 2_656 116.25(9) ?
P O1 K1 . 3_666 129.47(9) ?
K1 O1 K1 2_656 3_666 82.42(5) ?
P O1 K2 . 4_576 118.12(8) ?
K1 O1 K2 2_656 4_576 78.23(5) ?
K1 O1 K2 3_666 4_576 111.36(6) ?
P O1 K2 . . 117.46(8) ?
K1 O1 K2 2_656 . 125.16(6) ?
K1 O1 K2 3_666 . 72.28(5) ?
K2 O1 K2 4_576 . 67.79(5) ?
P O2 K1 . 4_566 160.79(10) ?
P O2 K1 . . 117.91(9) ?
K1 O2 K1 4_566 . 81.29(5) ?
P O3 O4 . 3_766 110.11(8) ?
P O3 K2 . 2_746 150.74(9) ?
O4 O3 K2 3_766 2_746 91.46(7) ?
P O3 K2 . 3_766 125.37(9) ?
O4 O3 K2 3_766 3_766 84.15(6) ?
K2 O3 K2 2_746 3_766 74.81(5) ?
P O3 H3 . . 119.(3) ?
K2 O3 H3 2_746 . 82.(3) ?
K2 O3 H3 3_766 . 83.(3) ?
C1 O4 K2 . 2_745 134.48(14) ?
C1 O4 K2 . 3_766 129.74(13) ?
K2 O4 K2 2_745 3_766 78.73(5) ?
C1 O5 K1 . 2_655 134.06(13) ?
C1 O5 K2 . . 106.41(12) ?
K1 O5 K2 2_655 . 116.69(6) ?
C1 O5 K2 . 4_575 125.74(13) ?
K1 O5 K2 2_655 4_575 80.22(5) ?
K2 O5 K2 . 4_575 77.81(5) ?
C1 O5 K1 . 3_666 114.83(13) ?
K1 O5 K1 2_655 3_666 69.59(5) ?
K2 O5 K1 . 3_666 69.41(5) ?
K2 O5 K1 4_575 3_666 116.84(6) ?
C1 C2 H21 . . 105.9(19) ?
P C2 H21 . . 113.9(19) ?
C1 C2 H22 . . 108.3(18) ?
P C2 H22 . . 107.3(17) ?
H21 C2 H22 . . 109.(3) ?
O2 K1 O1 4_565 2_646 138.76(6) ?
O2 K1 O1 4_565 3_666 99.56(6) ?
O1 K1 O1 2_646 3_666 112.16(7) ?
O2 K1 O5 4_565 2_645 83.53(6) ?
O1 K1 O5 2_646 2_645 84.92(6) ?
O1 K1 O5 3_666 2_645 67.60(6) ?
O2 K1 O2 4_565 . 106.82(6) ?
O1 K1 O2 2_646 . 96.46(6) ?
O1 K1 O2 3_666 . 94.68(6) ?
O5 K1 O2 2_645 . 161.09(5) ?
O2 K1 O5 4_565 3_666 162.57(5) ?
O1 K1 O5 2_646 3_666 58.09(5) ?
O1 K1 O5 3_666 3_666 64.43(5) ?
O5 K1 O5 2_645 3_666 95.66(6) ?
O2 K1 O5 . 3_666 69.66(5) ?
O4 K2 O5 2_755 . 102.00(6) ?
O4 K2 O3 2_755 2_756 87.26(6) ?
O5 K2 O3 . 2_756 167.68(5) ?
O4 K2 O4 2_755 3_766 131.04(6) ?
O5 K2 O4 . 3_766 91.18(6) ?
O3 K2 O4 2_756 3_766 76.56(6) ?
O4 K2 O5 2_755 4_576 117.59(6) ?
O5 K2 O5 . 4_576 112.13(7) ?
O3 K2 O5 2_756 4_576 69.51(6) ?
O4 K2 O5 3_766 4_576 99.54(6) ?
O4 K2 O1 2_755 4_575 70.28(5) ?
O5 K2 O1 . 4_575 64.34(5) ?
O3 K2 O1 2_756 4_575 127.21(5) ?
O4 K2 O1 3_766 4_575 152.27(5) ?
O5 K2 O1 4_576 4_575 79.59(6) ?
O4 K2 O3 2_755 3_766 74.22(6) ?
O5 K2 O3 . 3_766 66.99(5) ?
O3 K2 O3 2_756 3_766 108.57(6) ?
O4 K2 O3 3_766 3_766 68.15(6) ?
O5 K2 O3 4_576 3_766 167.41(5) ?
O1 K2 O3 4_575 3_766 109.91(6) ?
O4 K2 O1 2_755 . 162.35(5) ?
O5 K2 O1 . . 66.43(6) ?
O3 K2 O1 2_756 . 106.33(6) ?
O4 K2 O1 3_766 . 64.61(5) ?
O5 K2 O1 4_576 . 59.56(5) ?
O1 K2 O1 4_575 . 92.30(6) ?
O3 K2 O1 3_766 . 110.66(5) ?
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 . 1.511(2) no
P O2 . 1.497(2) no
P O3 . 1.592(2) no
P C2 . 1.824(2) no
C1 C2 . 1.509(3) no
O4 C1 . 1.274(2) no
O5 C1 . 1.255(2) no
K2 O3 3_766 2.965(2) yes
K2 O4 3_766 2.777(2) yes
K1 O2 4_565 2.660(2) yes
K1 O2 . 2.814(2) yes
K1 O1 2_646 2.694(2) yes
K1 O1 3_666 2.721(2) yes
K1 O5 2_645 2.745(2) yes
K1 O5 3_666 3.428(2) yes
K2 O4 2_755 2.710(2) yes
K2 O1 . 3.275(2) yes
K2 O3 2_756 2.760(2) yes
K2 O5 4_576 2.787(2) yes
K2 O5 . 2.756(2) yes
K2 O1 4_575 2.947(2) yes
O1 K1 3_666 2.721(2) ?
O1 K2 4_576 2.947(2) ?
O2 K1 4_566 2.660(2) ?
O3 O4 3_766 2.551(2) ?
O3 K2 2_746 2.760(2) ?
O3 K2 3_766 2.965(2) ?
O3 H3 . 0.91(5) ?
O4 K2 2_745 2.710(2) ?
O4 K2 3_766 2.777(2) ?
O5 K1 2_655 2.745(2) ?
O5 K2 4_575 2.787(2) ?
O5 K1 3_666 3.428(2) ?
C1 K2 . 3.335(2) ?
C2 K1 . 3.446(2) ?
C2 H21 . 0.89(3) ?
C2 H22 . 0.98(3) ?
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 54.0(2) no
O2 P C2 C1 -177.6(2) no
O3 P C2 C1 -62.0(2) no
O4 C1 C2 P 86.7(2) no
O5 C1 C2 P -90.4(2) no
