Crystal structures of pure 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one and contaminated with 3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
Wahedy, Kanan; Abu Thaher, Bassam; Schollmeyer, Dieter; Almasri, Ihab; Morjan, Rami; Qeshta, Basem; Deigner, Hans-Peter; Acta Crystallographica Section E 73 (2017) 1341–1343; doi:10.1107/S2056989017011732

data_2242284
_publ_section_title
;
 Crystal structures of pure
 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
 and contaminated with
 3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
;
_journal_coeditor_code           BT6995
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1341
_journal_page_last               1343
_journal_paper_doi               10.1107/S2056989017011732
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H12 Br N5 O, 0.143C20 H11 Br Cl N5 O'
_chemical_formula_moiety         '7(C20 H12 Br N5 O), C20 H11 Br Cl N5 O'
_chemical_formula_sum            'C20 H11.88 Br Cl0.12 N5 O'
_chemical_formula_weight         422.56
_chemical_name_systematic
'3-(4-Bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one--3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one (1/7)'
_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                 90.955(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7608(18)
_cell_length_b                   11.0507(5)
_cell_length_c                   12.2709(10)
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.01
_cell_volume                     3492.7(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie 2006)
;
_computing_data_collection
;
X-AREA (Stoe & Cie 2006)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0413
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11699
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0663P)^2^+0.8550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                2369
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt6995sup1.cif
_cod_data_source_block           1
_cod_database_code               2242284
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.762
_shelx_hkl_checksum              4147
_shelx_res_checksum              85222
_cod_database_fobs_code 2242284