2-Amino-2-carboxyethylphosphinic acid monohydrate
Schwalbe, C. H. W.; Freeman, S.; DasGupta, M.; Acta Crystallographica Section C 49 (1993) 1826–1828; doi:10.1107/S0108270193003683

data_2001338
_publ_section_title
;
 2-Amino-2-carboxyethylphosphinic acid monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1826
_journal_page_last               1828
_journal_paper_doi               10.1107/S0108270193003683
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C3 H8 N O4 P, H2 O'
_chemical_formula_sum            'C3 H10 N O5 P'
_chemical_formula_weight         171.1
_chemical_name_common
'Phosphinoalanine monohydrate, 2-amino-3-phosphinopropanoic acid monohydrate'
_chemical_name_systematic
;
2-Amino-2-carboxyethylphosphinic acid monohydrate
;
_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'
_atom_type_scat_source           'from SHELX76'
_cell_angle_alpha                90
_cell_angle_beta                 96.580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.669(2)
_cell_length_b                   14.8420(10)
_cell_length_c                   7.7000(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      10.2
_cell_volume                     757.1(3)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_reduction
'DATRED (Brookhaven Natl. Lab. & Univ. of Birmingham)'
_computing_molecular_graphics    'CHEM-X (Chemical Design Ltd., 1991)'
_computing_publication_material  'CALC (Gould & Taylor, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3625
_diffrn_reflns_reduction_process
; data corrected by Lorentz and polarisation factors and for linear and
isotropic crystal decay over time
;
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.324
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       tabular
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.0004
_refine_ls_extinction_method     SHELX76
_refine_ls_goodness_of_fit_obs   0.44
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 6.3776/[\s^2^(F)+0.000064F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1532
_reflns_number_total             1651
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            ha1053.cif
_cod_data_source_block           ACEPAH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
6.3776/[\s^2^(F)+0.000064F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 6.3776/[\s^2^(F)+0.000064F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        757.1(2)
_cod_original_sg_symbol_H-M      'P 21 / n'
_cod_database_code               2001338