3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol-3-ium bromide
Schollmeyer, Dieter; Detert, Heiner; IUCrData 10 (2025) x250143–; doi:10.1107/S2414314625001439

data_1574038
_publ_section_title
;
 3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol-3-ium
 bromide
;
_journal_coeditor_code           BT4164
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x250143
_journal_paper_doi               10.1107/S2414314625001439
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C12 H19 N2 O2 Se +, Br -'
_chemical_formula_moiety         'C12 H19 N2 O2 Se +, Br -'
_chemical_formula_sum            'C12 H19 Br N2 O2 Se'
_chemical_formula_weight         382.16
_chemical_melting_point          435
_chemical_name_systematic
'3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[<i>d</i>][1,2,3]selenadiazol-3-ium bromide'
_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     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                71.379(6)
_cell_angle_beta                 86.439(7)
_cell_angle_gamma                74.119(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4924(7)
_cell_length_b                   9.3927(7)
_cell_length_c                   9.7799(8)
_cell_measurement_reflns_used    10409
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.49
_cell_volume                     710.78(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, 2020), 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 6.67
_diffrn_measured_fraction_theta_full 0.996
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    5.449
_exptl_absorpt_correction_T_max  0.4054
_exptl_absorpt_correction_T_min  0.1630
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[X-Red32 (Stoe, & Cie, 2020), absorption correction by Gaussian
integration,
analogous
to
Coppens (1970)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0549P)^2^+1.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3085
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4164.cif
_cod_data_source_block           I
_cod_database_code               1574038
_shelx_estimated_absorpt_t_min   0.238
_shelx_estimated_absorpt_t_max   0.440
_shelx_hkl_checksum              52297
_shelx_res_checksum              46562