1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
Tao, Xiao; Yuan, Lin; Zhang, Xiao-Qing; Jing, Chen; Wang, Jin-Tang; Acta Crystallographica Section E 63 (2007) o1330–o1331; doi:10.1107/S1600536807006113

data_2212602
_publ_section_title
;
 1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
;
_journal_coeditor_code           HK2199
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1330
_journal_page_last               o1331
_journal_paper_doi               10.1107/S1600536807006113
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H7 F2 N3 O'
_chemical_formula_moiety         'C10 H7 F2 N3 O'
_chemical_formula_sum            'C10 H7 F2 N3 O'
_chemical_formula_weight         223.19
_chemical_melting_point          378K-379
_chemical_name_systematic
;
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.04(3)
_cell_angle_beta                 81.81(3)
_cell_angle_gamma                88.15(3)
_cell_formula_units_Z            2
_cell_length_a                   4.7000(9)
_cell_length_b                   9.853(2)
_cell_length_c                   10.898(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     490.41(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2168
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.32(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0464
_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^)+(0.06P)^2^+0.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                1449
_reflns_number_total             1917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2199.cif
_cod_data_source_block           I
_cod_original_cell_volume        490.41(17)
_cod_database_code               2212602
_cod_database_fobs_code          2212602