1-(4-Chloro-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
Yang, Li; Liu, Jun; Acta Crystallographica Section E 68 (2012) o1374–; doi:10.1107/S1600536812013013

data_2234800
_publ_section_title
;
 1-(4-Chloro-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           SJ5217
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1374
_journal_paper_doi               10.1107/S1600536812013013
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H6 Cl F3 N4 O3'
_chemical_formula_moiety         'C10 H6 Cl F3 N4 O3'
_chemical_formula_sum            'C10 H6 Cl F3 N4 O3'
_chemical_formula_weight         322.64
_chemical_name_systematic
;
1-(4-Chloro-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>-
1,2,4-triazol-5(4<i>H</i>)-one
;
_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                 103.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.556(3)
_cell_length_b                   14.800(3)
_cell_length_c                   6.8760(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1243.4(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4877
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0677
_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^)+(0.1000P)^2^+0.3300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                1589
_reflns_number_total             2293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5217.cif
_cod_data_source_block           I
_cod_original_cell_volume        1243.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234800
_cod_database_fobs_code          2234800