4,12-Diselena-5,6,13,14-tetraazatricyclo[9.3.0.03,7]tetradeca-1(11),3(7),5,13-tetraene
Schollmeyer, Dieter; Detert, Heiner; IUCrData 10 (2025) x250324–; doi:10.1107/S2414314625003244

data_1574633
_publ_section_title
;
 4,12-Diselena-5,6,13,14-tetraazatricyclo[9.3.0.03,7]tetradeca-1(11),3(7),5,13-tetraene
;
_journal_coeditor_code           VM4066
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250324
_journal_paper_doi               10.1107/S2414314625003244
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C8 H8 N4 Se2'
_chemical_formula_moiety         'C8 H8 N4 Se2'
_chemical_formula_sum            'C8 H8 N4 Se2'
_chemical_formula_weight         318.10
_chemical_name_systematic
4,12-Diselena-5,6,13,14-tetraazatricyclo[9.3.0.0^3,7^]tetradeca-1(11),3(7),5,13-tetraene
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90.110(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2217(4)
_cell_length_b                   15.6664(8)
_cell_length_c                   8.4925(5)
_cell_measurement_reflns_used    11184
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.73
_cell_volume                     960.82(9)
_computing_cell_refinement
;
<i>Recipe</i> in <i>X-AREA</i> (Stoe & Cie, 2020)
;
_computing_data_collection
;
<i>WinXpose</i> in <i>X-AREA</i> (Stoe & Cie, 2020)
;
_computing_data_reduction
;
<i>Integrate</i> in <i>X-AREA</i> (Stoe & Cie, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5404
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_min         2.728
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    7.658
_exptl_absorpt_correction_T_max  0.2507
_exptl_absorpt_correction_T_min  0.1074
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0269P)^2^+2.4350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2066
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574633
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.296
_shelx_hkl_checksum              45235
_shelx_res_checksum              28798