5,12-Diselena-3,4,13,14-tetraazatricyclo[9.3.0.0^2,6^]tetradeca-3,13-diene
Detert, Heiner; Schollmeyer, Dieter; IUCrData 5 (2020) x201585–; doi:10.1107/S2414314620015850

data_1559755
_publ_section_title
;
 5,12-Diselena-3,4,13,14-tetraazatricyclo[9.3.0.0^2,6^]tetradeca-3,13-diene
;
_journal_coeditor_code           BT4104
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x201585
_journal_paper_doi               10.1107/S2414314620015850
_journal_volume                  5
_journal_year                    2020
_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
;
5,12-Diselena-3,4,13,14-tetraazatricyclo[9.3.0.0^2,6^]tetradeca-3,13-diene
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.136(18)
_cell_angle_beta                 90.773(19)
_cell_angle_gamma                118.555(17)
_cell_formula_units_Z            2
_cell_length_a                   7.5350(18)
_cell_length_b                   7.6723(17)
_cell_length_c                   9.372(2)
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      3.02
_cell_volume                     475.8(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_min         3.023
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    7.732
_exptl_absorpt_correction_T_max  0.2520
_exptl_absorpt_correction_T_min  0.0931
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         6775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1209P)^2^+3.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                5946
_reflns_number_total             6775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4104sup1.cif
_cod_data_source_block           I
_cod_database_code               1559755
_cod_database_fobs_code          1559755
_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.281
_shelx_hkl_checksum              87187
_shelx_res_checksum              23407