Phosphonoacetic Acid (H~3~AP) and its Salts KH~2~AP.H~2~ O, (NH~4~)H~2~AP, LiH~2~AP, NaH~2~AP.2H~2~ O, K~2~HAP, (NH~4~)~2~HAP, Na~2~HAP.2H~2~ O, (NH~4~)~3~AP.2H~2~ O and Na~3~AP.10H~2~O
Lis, T.; Acta Crystallographica Section C 53 (1997) 28–42; doi:10.1107/S0108270196009390

data_2005889
_publ_section_title
;
 Phosphonoacetic Acid (H~3~AP) and its Salts KH~2~AP.H~2~ O,
 (NH~4~)H~2~AP, LiH~2~AP, NaH~2~AP.2H~2~ O, K~2~HAP, (NH~4~)~2~HAP,
 Na~2~HAP.2H~2~ O, (NH~4~)~3~AP.2H~2~ O and Na~3~AP.10H~2~O
;
_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         '3(N1 H4) +, (C2 H2 O5 P) 3- , 2H2 O'
_chemical_formula_sum            'C2 H18 N3 O7 P'
_chemical_formula_weight         227.16
_chemical_name_systematic
;
triammonium phosphonoacetate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.19(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.883(6)
_cell_length_b                   10.982(9)
_cell_length_c                   14.148(9)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1069.4(14)
_diffrn_ambient_temperature      150.0(10)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3255
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411(3)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          0.0284
_refine_ls_shift/esd_max         0.176
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+0.11P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0863
_refine_ls_wR_factor_obs         0.0771
_reflns_number_observed          2159
_reflns_number_total             3034
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1260.cif
_cod_data_source_block           X
_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^)+(0.05P)^2^+0.11P] 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^)+(0.05P)^2^+0.11P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1069.4(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005889