Bentazon: Effect of Additives on the Crystallization of Pure and Mixed Polymorphic Forms of a Commercial Herbicide
Braga, Dario; Grepioni, Fabrizia; Chelazzi, Laura; Nanna, Saverio; Rubini, Katia; Curzi, Marco; Giaffreda, Stefano L.; Saxell, Heidi E.; Bratz, Matthias; Chiodo, Tiziana; Crystal Growth & Design 14 (2014) 5729–; doi:10.1021/cg500980j

data_4512006
_publ_section_title
;
 Bentazon: Effect of Additives on the Crystallization of Pure and Mixed
 Polymorphic Forms of a Commercial Herbicide
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5729
_journal_paper_doi               10.1021/cg500980j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C10 H12 N2 O3 S'
_chemical_formula_weight         240.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 97.269(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.773(3)
_cell_length_b                   9.582(2)
_cell_length_c                   13.599(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1134.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.2205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5956
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.064
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.2580
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1059
_reflns_number_total             2600
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500980j_si_001.cif
_cod_data_source_block           Form_II
_cod_depositor_comments
'Adding full bibliography for 4512005--4512006.cif.'
_cod_original_cell_volume        1133.9(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4512006