(10Z)-4H,5H,6H,7H,8H,9H-Cyclodeca[d][1,2,3]selenadiazole
Schollmeyer, Dieter; Detert, Heiner; IUCrData 9 (2024) x241107–; doi:10.1107/S2414314624011076

data_1573209
_publ_section_title
;
 (10Z)-4H,5H,6H,7H,8H,9H-Cyclodeca[d][1,2,3]selenadiazole
;
_journal_coeditor_code           BT4160
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241107
_journal_paper_doi               10.1107/S2414314624011076
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C10 H14 N2 Se'
_chemical_formula_moiety         'C10 H14 N2 Se'
_chemical_formula_sum            'C10 H14 N2 Se'
_chemical_formula_weight         241.19
_chemical_melting_point          315
_chemical_name_systematic
(10<i>Z</i>)-4<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>-Cyclodeca[<i>d</i>][1,2,3]selenadiazole
_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                 111.425(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9646(6)
_cell_length_b                   17.0830(15)
_cell_length_c                   8.0572(6)
_cell_measurement_reflns_used    10316
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.38
_cell_volume                     1020.50(15)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (Stoe & Cie, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (Stoe & Cie, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (Stoe & Cie, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0204
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.384
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.6966
_exptl_absorpt_correction_T_min  0.3809
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[X-Red32 (Stoe & Cie, 2020), absorption correction by Gaussian
integration
(Coppens, 1970)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0224P)^2^+1.2555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2093
_reflns_number_total             2430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4160.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573209
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.691
_shelx_hkl_checksum              35854
_shelx_res_checksum              49941