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_2022379
_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 Se'
_chemical_formula_moiety         'C12 H12 N2 Se'
_chemical_formula_sum            'C12 H12 N2 Se'
_chemical_formula_weight         263.20
_chemical_name_systematic
;
Bis(2-aminophenyl) selenide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 92.643(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4557(2)
_cell_length_b                   7.0530(2)
_cell_length_c                   18.0521(5)
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1670
_cell_measurement_theta_min      2.6940
_cell_volume                     1075.45(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.909
_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  0.0732
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.188
_diffrn_reflns_theta_min         2.259
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999\\)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.827
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0718P)^2^+1.7514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                2695
_reflns_number_total             3168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3004sup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022379
_shelx_hkl_checksum              47719
_shelx_res_checksum              34059
_cod_database_fobs_code 2022379