A second triclinic polymorph of azimsulfuron
Kwon, Eunjin; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho; Acta Crystallographica Section E 72 (2016) 1468–1470; doi:10.1107/S2056989016014845

data_2241854
_publ_section_title
;
 A second triclinic polymorph of azimsulfuron
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1468
_journal_page_last               1470
_journal_paper_doi               10.1107/S2056989016014845
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C13 H16 N10 O5 S'
_chemical_formula_moiety         'C13 H16 N10 O5 S'
_chemical_formula_sum            'C13 H16 N10 O5 S'
_chemical_formula_weight         424.42
_chemical_name_common            azimsulfuron
_chemical_name_systematic
1-(4,6-Dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2<i>H</i>-tetrazol-5-yl)pyrazol-5-yl]sulfonyl}urea
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                67.1562(18)
_cell_angle_beta                 80.5936(17)
_cell_angle_gamma                84.0996(17)
_cell_formula_units_Z            4
_cell_length_a                   7.6451(2)
_cell_length_b                   15.1102(4)
_cell_length_c                   17.0314(5)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.30
_cell_volume                     1787.08(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0601
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25718
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0457P)^2^+0.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                4741
_reflns_number_total             6265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7615sup1.cif
_cod_data_source_block           I
_cod_database_code               2241854
_cod_database_fobs_code          2241854
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              46712
_shelx_res_checksum              63438