2-(Phosphonomethyl)acrylic Acid Hemihydrate and Ammonium 2-(Phosphonomethyl)acrylate: Analogues of Phosphoenolpyruvate (PEP)
Weichsel, A.; Lis, T.; Acta Crystallographica Section C 52 (1996) 97–101; doi:10.1107/S0108270195009802

data_2004409
_publ_section_title
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 2-(Phosphonomethyl)acrylic Acid Hemihydrate and Ammonium
 2-(Phosphonomethyl)acrylate: Analogues of Phosphoenolpyruvate (PEP)
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              97
_journal_page_last               101
_journal_paper_doi               10.1107/S0108270195009802
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[N H4] 1+ , C4 H6 O5 P 1- '
_chemical_formula_sum            'C4 H10 N O5 P'
_chemical_formula_weight         183.10
_chemical_name_common            'ammonium 2-(phosphonomethyl)acrylate'
_chemical_name_systematic
;
ammonium 2-(phosphonomethyl)acrylate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.324(3)
_cell_length_b                   7.710(3)
_cell_length_c                   16.444(6)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     801.5(6)
_computing_cell_refinement       'Kuma KM-4 software'
_computing_data_collection       'Kuma KM-4 software (Kuma, 1989)'
_computing_data_reduction        'Kuma KM-4 software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Kuma KM-4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3935
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517(2)
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    'flotation in CHCl~3~/CCl~4~ mixture '
_exptl_crystal_description       'irregularly shape'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         -0.115
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.074P)^2^+0.065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1186
_refine_ls_wR_factor_obs         0.1017
_reflns_number_observed          1996
_reflns_number_total             2874
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1185.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.074P)^2^+0.065P] 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^)+(0.074P)^2^+0.065P] 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               2004409