rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclodeca[d][1,2,3]selenadiazole-8-carboxylic acid
Schollmeyer, Dieter; Detert, Heiner; IUCrData 10 (2025) x250242–; doi:10.1107/S2414314625002421

data_1574233
_publ_section_title
;
 rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclodeca[d][1,2,3]selenadiazole-8-carboxylic
 acid
;
_journal_coeditor_code           VM4065
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x250242
_journal_paper_doi               10.1107/S2414314625002421
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C11 H16 N2 O2 Se'
_chemical_formula_moiety         'C11 H16 N2 O2 Se'
_chemical_formula_sum            'C11 H16 N2 O2 Se'
_chemical_formula_weight         287.22
_chemical_name_systematic
;<i>rac</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>,10<i>H</i>,11<i>H</i>-Cyclodeca[<i>d</i>][1,2,3]selenadiazole-8-carboxylic
acid
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 99.725(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4231(4)
_cell_length_b                   13.2052(5)
_cell_length_c                   12.2802(7)
_cell_measurement_reflns_used    13455
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.29
_cell_measurement_theta_min      2.28
_cell_volume                     1186.45(10)
_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, 2009), Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7535
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'Axo Mo'
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.4080
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-Red32; Stoe & Cie, 2020)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0477P)^2^+0.4785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2458
_reflns_number_total             2993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574233
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.432
_shelx_hkl_checksum              29793
_shelx_res_checksum              63835