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_7009696
_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 H6 Ag2 N O5 P'
_chemical_formula_weight         382.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Nov 15 16:42:39 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.49(2)
_cell_angle_beta                 115.75(2)
_cell_angle_gamma                81.95(2)
_cell_formula_units_Z            2
_cell_length_a                   5.400(2)
_cell_length_b                   17.168(3)
_cell_length_c                   5.010(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      24.1
_cell_volume                     414.1(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.10692
_diffrn_orient_matrix_UB_12      -0.02376
_diffrn_orient_matrix_UB_13      0.08668
_diffrn_orient_matrix_UB_21      0.09075
_diffrn_orient_matrix_UB_22      -0.05352
_diffrn_orient_matrix_UB_23      -0.02141
_diffrn_orient_matrix_UB_31      0.15230
_diffrn_orient_matrix_UB_32      0.00577
_diffrn_orient_matrix_UB_33      0.20288
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.04
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2100
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -2.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            pale-brownprismatic
_exptl_crystal_density_diffrn    3.061
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             360.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         8.25
_refine_diff_density_min         -3.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   9.633
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1389
_refine_ls_shift/esd_max         2.2290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1507
_reflns_number_observed          1297
_reflns_number_total             1902
_reflns_observed_criterion       3.00
_cod_data_source_file            b002748k.txt
_cod_data_source_block           compound(7)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 20 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        414.2(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C3 H6 Ag2 N O5 P '
_cod_database_code               7009696