Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis
Saravanan, Raju; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621005015

data_2022380
_publ_section_title
;
 Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and
 bis(2-aminophenyl) telluride: structural and theoretical analysis
;
_journal_coeditor_code           ZO3004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621005015
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C12 H12 N2 Te'
_chemical_formula_moiety         'C12 H12 N2 Te'
_chemical_formula_sum            'C12 H12 N2 Te'
_chemical_formula_weight         311.84
_chemical_name_systematic
;
Bis(2-aminophenyl) telluride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                66.164(3)
_cell_angle_beta                 88.628(2)
_cell_angle_gamma                88.780(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0048(2)
_cell_length_b                   8.6062(3)
_cell_length_c                   10.1392(3)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.8760
_cell_measurement_theta_min      2.1680
_cell_volume                     558.90(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015\\)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015\\)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015\\)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008\\)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008\\)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b\\)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a\\)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            13367
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_min         2.632
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015\\)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.5277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2890
_reflns_number_total             2976
_reflns_threshold_expression     'I > 2\s(I)'
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