(<i>Z</i>)-1,3-Bis(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
Dai, Ling-Ling; Yin, Ben-Tao; Lv, Jing-Song; Cui, Sheng-Feng; Zhou, Cheng-He; Acta Crystallographica Section E 68 (2012) o1456–; doi:10.1107/S1600536812016170

data_2234729
_publ_section_title
;
 (<i>Z</i>)-1,3-Bis(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
;
_journal_coeditor_code           LH5453
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1456
_journal_paper_doi               10.1107/S1600536812016170
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H11 Cl2 N3 O'
_chemical_formula_moiety         'C17 H11 Cl2 N3 O'
_chemical_formula_sum            'C17 H11 Cl2 N3 O'
_chemical_formula_weight         344.19
_chemical_name_systematic
;
(<i>Z</i>)-1,3-Bis(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-
1-one
;
_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                74.787(10)
_cell_angle_beta                 88.884(9)
_cell_angle_gamma                86.461(9)
_cell_formula_units_Z            2
_cell_length_a                   5.588(3)
_cell_length_b                   11.850(7)
_cell_length_c                   12.653(8)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      3.34
_cell_volume                     806.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4414
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0515P)^2^+0.1439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2458
_reflns_number_total             3104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh5453.cif
_cod_data_source_block           I
_cod_original_cell_volume        807.1(8)
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               2234729
_cod_database_fobs_code          2234729