Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624002018

data_2312420
_publ_section_title
;
 Syntheses, crystal structures and intermolecular interactions of six
 novel pyrimidin-2-yl-substituted triaryltriazoles.
;
_journal_coeditor_code           VP3032
_journal_issue                   4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624002018
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C17 H12 N6'
_chemical_formula_moiety         'C17 H12 N6'
_chemical_formula_sum            'C17 H12 N6'
_chemical_formula_weight         300.33
_chemical_name_systematic
;
4-Phenyl-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5626(16)
_cell_length_b                   18.701(4)
_cell_length_c                   19.024(4)
_cell_measurement_reflns_used    1290
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      16.576
_cell_measurement_theta_min      2.178
_cell_volume                     3046.3(11)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
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SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
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_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015<i>b</i>)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_number            20705
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.141
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.991
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;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
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_refine_diff_density_min         -0.170
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0664P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                1346
_reflns_number_total             2701
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           L3
_cod_original_cell_volume        3046.3(10)
_cod_database_code               2312420
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              61476
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_cod_database_fobs_code 2312420