Dibenzo[2,3:6,7]thiepino[4,5-<i>d</i>][1,2,3]selenadiazole
Schollmeyer, Dieter; Detert, Heiner; IUCrData 3 (2018) x180070–; doi:10.1107/S2414314618000706

data_1548832
_publ_section_title
;
 Dibenzo[2,3:6,7]thiepino[4,5-<i>d</i>][1,2,3]selenadiazole
;
_journal_coeditor_code           WM4065
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180070
_journal_paper_doi               10.1107/S2414314618000706
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C14 H8 N2 S Se'
_chemical_formula_moiety         'C14 H8 N2 S Se'
_chemical_formula_sum            'C14 H8 N2 S Se'
_chemical_formula_weight         315.24
_chemical_melting_point          413
_chemical_name_systematic
;
Dibenzo[2,3:6,7]thiepino[4,5-<i>d</i>][1,2,3]selenadiazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.8533(8)
_cell_length_b                   9.9698(3)
_cell_length_c                   23.4151(8)
_cell_measurement_reflns_used    38903
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.95
_cell_volume                     4868.1(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2006)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2006)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '2-circle goniometer'
_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  0.0576
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28240
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.642
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.6891
_exptl_absorpt_correction_T_min  0.4058
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2006)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.900
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.41(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12118
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0800
_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^)+(0.0335P)^2^+36.2917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                8561
_reflns_number_total             12118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4065sup1.cif
_cod_data_source_block           I
_cod_database_code               1548832
_cod_database_fobs_code          1548832
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.855
_shelx_hkl_checksum              74545
_shelx_res_checksum              67970