Crystal structure of 1-{2-[(2-methoxyphenyl)selanyl]phenyl}-4-phenyl-1<i>H</i>-1,2,3-triazole
Camargo, Leandro R. S.; Zukerman-Schpector, Julio; Deobald, Anna M.; Braga, Antonio L.; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o202–o203; doi:10.1107/S2056989015003230

data_2240453
_publ_section_title
;
 Crystal structure of
 1-{2-[(2-methoxyphenyl)selanyl]phenyl}-4-phenyl-1<i>H</i>-1,2,3-triazole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_page_last               o203
_journal_paper_doi               10.1107/S2056989015003230
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H17 N3 O Se'
_chemical_formula_moiety         'C21 H17 N3 O Se'
_chemical_formula_sum            'C21 H17 N3 O Se'
_chemical_formula_weight         406.33
_chemical_name_systematic
;
1-{2-[(2-Methoxyphenyl)selanyl]phenyl}-4-phenyl-1<i>H</i>-1,2,3-triazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.604(4)
_cell_angle_beta                 80.006(4)
_cell_angle_gamma                85.340(4)
_cell_formula_units_Z            2
_cell_length_a                   5.6565(3)
_cell_length_b                   10.3682(5)
_cell_length_c                   15.3358(7)
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2297
_cell_measurement_theta_min      2.5514
_cell_volume                     874.83(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Agilent SuperNova CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.4456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                3548
_reflns_number_total             3869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5432sup1.cif
_cod_data_source_block           I
_cod_database_code               2240453
_cod_database_fobs_code          2240453
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.813
_shelx_hkl_checksum              85363
_shelx_res_checksum              2964