Crystal structure of tolylfluanid
Cho, Seonghwa; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho; Acta Crystallographica Section E 70 (2014) o1114–o1115; doi:10.1107/S1600536814020741

data_2240001
_publ_section_title
;
 Crystal structure of tolylfluanid
;
_journal_coeditor_code           SJ5426
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1114
_journal_page_last               o1115
_journal_paper_doi               10.1107/S1600536814020741
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H13 Cl2 F N2 O2 S2'
_chemical_formula_moiety         'C10 H13 Cl2 F N2 O2 S2'
_chemical_formula_sum            'C10 H13 Cl2 F N2 O2 S2'
_chemical_formula_weight         347.24
_chemical_name_systematic
<i>N</i>-dichlorofluoromethylthio-<i>N</i>',<i>N</i>'-dimethyl-<i>N</i>-<i>p</i>-tolylsulfamide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.133(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.7638(19)
_cell_length_b                   8.7046(7)
_cell_length_c                   14.6559(11)
_cell_measurement_reflns_used    6794
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.78
_cell_volume                     2963.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18246
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.8740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0259P)^2^+15.3569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                2236
_reflns_number_total             2913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5426sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240001
_cod_database_fobs_code          2240001