Crystal structure of the sodium salt of mesotrione: a triketone herbicide.
Bereziuk, Olha; Gubina, Kateryna; Trush, Viktor; Ovchynnikov, Vladimir; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 296–299; doi:10.1107/S2056989024001439

data_2023031
_publ_section_title
;
 Crystal structure of the sodium salt of mesotrione: a triketone
 herbicide.
;
_journal_coeditor_code           OI2003
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              296
_journal_page_last               299
_journal_paper_doi               10.1107/S2056989024001439
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Na (C14 H12 N O7 S)], C2 H6 O'
_chemical_formula_moiety         'Na +, C14 H12 N O7 S -, C2 H6 O'
_chemical_formula_sum            'C18 H24 N Na O9 S'
_chemical_formula_weight         453.43
_chemical_name_systematic
'<i>catena</i>-Poly[[sodium-\m~3~-2-[(4-methanesulfonyl-2-nitrophenyl)carbonyl]-3-oxocyclohex-1-en-1-olato] ethanol monosolvate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                69.789(3)
_cell_angle_beta                 71.074(3)
_cell_angle_gamma                66.439(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9014(5)
_cell_length_b                   10.7214(6)
_cell_length_c                   11.9401(6)
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.383
_cell_measurement_theta_min      1.862
_cell_volume                     1064.45(10)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick,  2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick,  2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       prizm
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.3718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                3259
_reflns_number_total             4340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oi2003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023031.cif.'
_cod_database_code               2023031
_cod_database_fobs_code          2023031
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              24113
_shelx_res_checksum              74110