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_2022378
_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 H8 N2 O4 Se'
_chemical_formula_moiety         'C12 H8 N2 O4 Se'
_chemical_formula_sum            'C12 H8 N2 O4 Se'
_chemical_formula_weight         323.16
_chemical_name_systematic
;
Bis(2-nitrophenyl) selenide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                76.603(5)
_cell_angle_beta                 88.358(5)
_cell_angle_gamma                61.263(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6530(7)
_cell_length_b                   7.8066(5)
_cell_length_c                   11.5939(5)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0780
_cell_measurement_theta_min      3.0470
_cell_volume                     588.04(9)
_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_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0408
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         3.050
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015\\)
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0429P)^2^+0.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2743
_reflns_number_total             2886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3004sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        588.04(8)
_cod_database_code               2022378
_shelx_hkl_checksum              9977
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