The role of imidoselenium(ii) chlorides in the formation of cyclic selenium imides via cyclocondensation.
Karhu, Aino J.; Pakkanen, Olli J.; Rautiainen, J. Mikko; Oilunkaniemi, Raija; Chivers, Tristram; Laitinen, Risto S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6210–6221; doi:10.1039/c5dt04236d

data_7037382
_publ_section_title
;
 The role of imidoselenium(ii) chlorides in the formation of cyclic
 selenium imides via cyclocondensation.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6210
_journal_page_last               6221
_journal_paper_doi               10.1039/c5dt04236d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C12 H27 Cl2 N3 Se4'
_chemical_formula_weight         600.10
_chemical_name_systematic
2,4,6-tris(tert-butyl)-1,7-dichlorido-2,4,6-triazy-1,3,5,7-tetraseleny-[7]catena
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-27 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
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_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
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_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8154
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         25.995
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0140P)^2^+4.0790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3867
_reflns_number_total             4026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04236d2.cif
_cod_data_source_block           cmpd9b
_cod_depositor_comments
'Adding full bibliography for 7037381--7037383.cif.'
_cod_original_cell_volume        2104.0(7)
_cod_database_code               7037382
_shelx_estimated_absorpt_t_min   0.160
_shelx_estimated_absorpt_t_max   0.326
_shelxl_version_number           2013-4
_shelx_res_checksum              76354
_shelx_hkl_checksum              18815