<i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
Detert, Heiner; Schollmeyer, Dieter; IUCrData 5 (2020) x201081–; doi:10.1107/S2414314620010810

data_1558831
_publ_section_title
;
 <i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
;
_journal_coeditor_code           HB4354
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x201081
_journal_paper_doi               10.1107/S2414314620010810
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C11 H16 N2 Se'
_chemical_formula_moiety         'C11 H16 N2 Se'
_chemical_formula_sum            'C11 H16 N2 Se'
_chemical_formula_weight         255.22
_chemical_name_systematic
;
<i>rac</i>-12-Selena-13,14-diazatricyclo[9.3.0.0^2,4^]tetradeca-11,13-diene
;
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.104(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0239(6)
_cell_length_b                   7.1317(3)
_cell_length_c                   12.6836(7)
_cell_measurement_reflns_used    11220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.86
_cell_volume                     1067.27(9)
_computing_cell_refinement
;
X-Area <i>Recipe</i> (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-Area <i>WinXpose</i> (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-Area <i>Integrate</i> (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5541
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.024
_diffrn_reflns_theta_min         3.274
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  0.7042
_exptl_absorpt_correction_T_min  0.2277
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.898
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0573P)^2^+1.4452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2364
_reflns_number_total             2570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4354sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558831
_cod_database_fobs_code          1558831
_shelx_estimated_absorpt_t_min   0.251
_shelx_estimated_absorpt_t_max   0.722
_shelx_hkl_checksum              18412
_shelx_res_checksum              81045