4-(3-Bromobenzylideneamino)-3-(4-chlorobenzyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Atalay,Şehriman; Yavuz, Metin; Kahveci, Bahittin; Ağar, Erbil; Şaşmaz, Selami; Acta Crystallographica Section E 60 (2004) o2119–o2121; doi:10.1107/S1600536804026601

data_2204446
_publ_section_title
4-(3-Bromobenzylideneamino)-3-(4-chlorobenzyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2119
_journal_page_last               o2121
_journal_paper_doi               10.1107/S1600536804026601
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H12 Br Cl N4 O'
_chemical_formula_moiety         'C16 H12 Br Cl N4 O'
_chemical_formula_sum            'C16 H12 Br Cl N4 O'
_chemical_formula_weight         391.66
_chemical_name_systematic
;
4-(3-Bromobenzylideneamino)-3-(4-chlorobenzyl)-4,5-dihydro-1H-1,2,4-triazol-
5-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
_cell_angle_alpha                81.761(7)
_cell_angle_beta                 73.297(7)
_cell_angle_gamma                69.777(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6832(7)
_cell_length_b                   9.4024(8)
_cell_length_c                   10.7392(9)
_cell_measurement_reflns_used    13558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      0.00
_cell_volume                     787.07(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.7736
_exptl_absorpt_correction_T_min  0.4285
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0317
_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^)+(0.042P)^2^+0.0465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2483
_reflns_number_total             3090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6544.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        787.07(11)
_cod_database_code               2204446
_cod_database_fobs_code          2204446