1-[4-Chloro-3-(trifluoromethyl)phenyl]-4-phenyl-1<i>H</i>-1,2,3-triazole
Altimari, Jarrad M.; Healy, Peter C.; Henderson, Luke C.; Acta Crystallographica Section E 68 (2012) o3159–; doi:10.1107/S1600536812042705

data_2236674
_publ_section_title
;
 1-[4-Chloro-3-(trifluoromethyl)phenyl]-4-phenyl-1<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           TK5159
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3159
_journal_paper_doi               10.1107/S1600536812042705
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H9 Cl F3 N3'
_chemical_formula_moiety         'C15 H9 Cl F3 N3'
_chemical_formula_sum            'C15 H9 Cl F3 N3'
_chemical_formula_weight         323.70
_chemical_name_systematic
;
1-[4-Chloro-3-(trifluoromethyl)phenyl]-4-phenyl-1<i>H</i>-1,2,3-triazole
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.470(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.7475(16)
_cell_length_b                   5.8877(3)
_cell_length_c                   15.4364(8)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    249(2)
_cell_measurement_theta_max      30.3030
_cell_measurement_theta_min      3.3696
_cell_volume                     2693.2(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 2001) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
TEXSAN (Molecular Structure Corporation, 2001) and SIR-97 (Altomare
<i>et al.</i>,
1999)
;
_diffrn_ambient_temperature      249(2)
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction GEMINI S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012),
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+2.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                1899
_reflns_number_total             2355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236674
_cod_database_fobs_code          2236674