Ammonium Salts of Phosphoglycolic Acid (H~3~PG): NH~4~. H~2~PG, 3NH~4~. H~2~PG. HPG, 2NH~4~. HPG and 3NH~4~.PG.H~2~O at 150K
Lis, T.; Acta Crystallographica Section C 52 (1996) 2326–2332; doi:10.1107/S0108270196002624

data_2005396
_publ_section_title
;
 Ammonium Salts of Phosphoglycolic Acid (H~3~PG): NH~4~. H~2~PG,
 3NH~4~. H~2~PG. HPG, 2NH~4~. HPG and 3NH~4~.PG.H~2~O at 150K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2326
_journal_page_last               2332
_journal_paper_doi               10.1107/S0108270196002624
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'N H4 +,C2 H4 O6 P1 -'
_chemical_formula_sum            'C2 H8 N O6 P'
_chemical_formula_weight         173.06
_chemical_name_systematic
;
ammonium phosphoglycolate
;
_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                 105.47(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.495(4)
_cell_length_b                   19.982(12)
_cell_length_c                   7.822(4)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     677.1(8)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Kumar Diffraction, 1989)'
_computing_data_reduction        'KM4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measurement_device
'Kuma KM4 computer-controlled four-circle \w/2\q diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2728
_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    0.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698(2)
_exptl_crystal_density_meas      1.665
_exptl_crystal_density_method
'flotation in CCl~4~/1,2-dibromethane at room temperature'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_obs          0.0274
_refine_ls_shift/esd_max         0.196
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.042P)^2^+0.27P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          1619
_reflns_number_total             1971
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.042P)^2^+0.27P] 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^)+(0.042P)^2^+0.27P] 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/n'
_cod_database_code               2005396