1-(Pyridin-4-yl)-3-(2,4,6-trichlorophenyl)benz[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
Abu Thaher, Bassam; Schollmeyer, Dieter; Qeshta, Basem; Wahedy, Kanan M.; Almasri, Ihab M.; Morjan, Rami Y.; Deigner, Hans-Peter; IUCrData 1 (2016) x161529–; doi:10.1107/S2414314616015297

data_1544243
_publ_section_title
;
 1-(Pyridin-4-yl)-3-(2,4,6-trichlorophenyl)benz[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161529
_journal_paper_doi               10.1107/S2414314616015297
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C20 H10 Cl3 N5 O'
_chemical_formula_moiety         'C20 H10 Cl3 N5 O'
_chemical_formula_sum            'C20 H10 Cl3 N5 O'
_chemical_formula_weight         442.68
_chemical_name_systematic
1-(Pyridin-4-yl)-3-(2,4,6-trichlorophenyl)benz[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 126.057(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5521(12)
_cell_length_b                   15.1072(5)
_cell_length_c                   15.5543(9)
_cell_measurement_reflns_used    12681
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.58
_cell_volume                     3714.3(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2006)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2006a)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Altomare <i>et al.</i>,  1995)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11381
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.219
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+3.9605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                3437
_reflns_number_total             4574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4030sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1544243.cif.'
_cod_original_cell_volume        3714.2(4)
_cod_database_code               1544243
_cod_database_fobs_code          1544243
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.904
_shelx_hkl_checksum              10541
_shelx_res_checksum              50863