A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine
Mereiter, Kurt; Acta Crystallographica Section E 67 (2011) o2321–o2322; doi:10.1107/S1600536811031631

data_2231656
_publ_section_title
;
 A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its
 degradation product triazine amine
;
_journal_coeditor_code           PK2336
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2321
_journal_page_last               o2322
_journal_paper_doi               10.1107/S1600536811031631
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H10 F3 N5 O, C17 H19 F3 N6 O6 S'
_chemical_formula_moiety         'C7 H10 F3 N5 O, C17 H19 F3 N6 O6 S'
_chemical_formula_sum            'C24 H29 F6 N11 O7 S'
_chemical_formula_weight         729.64
_chemical_name_common
;
triflusulfuron-methyl--triazine amine (1/1)
;
_chemical_name_systematic
;
methyl
2-{[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-
yl]carbamoylsulfamoyl}-3-methylbenzoate--
2-amino-4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine (1/1)
;
_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_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                 91.883(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0388(18)
_cell_length_b                   12.120(2)
_cell_length_c                   27.820(5)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.77
_cell_volume                     3046.0(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29573
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+6.8112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                3575
_reflns_number_total             5239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231656
_cod_database_fobs_code          2231656