Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole
Gurbanov, Atash V.; Hökelek, Tuncer; Mammadova, Gunay Z.; Hasanov, Khudayar I.; Javadzade, Tahir A.; Belay, Alebel N.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024012398

data_2023345
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and crystal voids of
 4-nitrobenzo[c][1,2,5]selenadiazole
;
_journal_coeditor_code           VU2008
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024012398
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H3 N3 O2 Se'
_chemical_formula_moiety         'C6 H3 N3 O2 Se'
_chemical_formula_sum            'C6 H3 N3 O2 Se'
_chemical_formula_weight         228.07
_chemical_name_systematic
;
4-Nitrobenzo[<i>c</i>][1,2,5]selenadiazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 114.808(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0105(4)
_cell_length_b                   13.2765(8)
_cell_length_c                   8.1311(5)
_cell_measurement_reflns_used    2556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      3.07
_cell_volume                     686.96(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX4 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2019/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.869
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0435
_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^)+6.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1297
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vu2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023345
_shelx_estimated_absorpt_t_min   0.312
_shelx_estimated_absorpt_t_max   0.518
_shelx_hkl_checksum              43949
_shelx_res_checksum              13417