Mercury- and cadmium-assisted [2 + 2] cyclodimerization of tert-butylselenium diimide.
Karhu, Aino J.; Rautiainen, J. Mikko; Oilunkaniemi, Raija; Chivers, Tristram; Laitinen, Risto S.; Inorganic chemistry 54 (2015) 9499–9508; doi:10.1021/acs.inorgchem.5b01434

data_4346424
_publ_section_title
;
 Mercury- and cadmium-assisted [2 + 2] cyclodimerization of
 tert-butylselenium diimide.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9499
_journal_page_last               9508
_journal_paper_doi               10.1021/acs.inorgchem.5b01434
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C18 H39 Cl2 Hg N5 Se2'
_chemical_formula_weight         754.95
_chemical_name_systematic
;
dichloridobis(N,N'-tert-butyl selenium diimide)-
mercury-acetonitrile(1/1)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.485(5)
_cell_length_b                   14.886(5)
_cell_length_c                   20.405(5)
_cell_measurement_reflns_used    4431
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.594
_cell_volume                     5615(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.279
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.3364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.00148(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0629P)^2^+6.6099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4431
_reflns_number_total             5510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01434_si_003.cif
_cod_data_source_block           cmpd2
_cod_database_code               4346424
_shelx_estimated_absorpt_t_min   0.136
_shelx_estimated_absorpt_t_max   0.492
_shelxl_version_number           2013-4
_shelx_res_checksum              51991
_shelx_hkl_checksum              43978