The complex chemistry of N-(phosphonomethyl)glycine (glyphosate): preparation and characterization of the ammonium, lithium, sodium (4 polymorphs) and silver(I) complexes
Sagatys, Dalius S.; Dahlgren, Cathrine; Smith, Graham; Bott, Raymond C.; White, Jonathan M.; Journal of the Chemical Society, Dalton Transactions  (2000) 3404–; doi:10.1039/b002748k

data_7009693
_publ_section_title
;
 The complex chemistry of N-(phosphonomethyl)glycine (glyphosate):
 preparation and characterization of the ammonium, lithium, sodium (4
 polymorphs) and silver(I) complexes
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3404
_journal_paper_doi               10.1039/b002748k
_journal_year                    2000
_chemical_formula_sum            'C3 H8 N Na O5.5 P'
_chemical_formula_weight         200.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.428(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1850(10)
_cell_length_b                   9.288(2)
_cell_length_c                   10.7940(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1519.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2817
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.402
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.0275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2376
_reflns_number_total             2660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002748k.txt
_cod_data_source_block           COMPOUND(3)
_cod_database_code               7009693