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_2005887
_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         '2(N H4) 1+, (C2 H3 O5 P) 2-'
_chemical_formula_sum            'C2 H11 N2 O5 P'
_chemical_formula_weight         174.10
_chemical_name_systematic
;
diammonium 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                 93.89(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.568(7)
_cell_length_b                   10.407(9)
_cell_length_c                   7.087(6)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     704.1(10)
_computing_cell_refinement       'Kuma KM4 software 1989'
_computing_data_collection       'Kuma KM4 software 1989'
_computing_data_reduction        'Kuma KM4 software 1989'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1750
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642(3)
_exptl_crystal_density_meas      1.623
_exptl_crystal_density_method
'flotation at room temperature in CCl~4~/CHBr~2~CHBr~2~'
_exptl_crystal_description       'large blocks'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         0.099
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.07P)^2^+0.17P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0955
_refine_ls_wR_factor_obs         0.0928
_reflns_number_observed          1492
_reflns_number_total             1652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1260.cif
_cod_data_source_block           VIII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.07P)^2^+0.17P] 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^)+(0.07P)^2^+0.17P] 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               2005887