The reactions of para-halo diaryl diselenides with halogens. A structural investigation of the CT compound (p-FC(6)H(4))(2)Se(2)I(2), and the first reported "RSeI(3)" compound, (p-ClC(6)H(4))SeI·I(2), which contains a covalent Se-I bond.
Barnes, Nicholas A.; Godfrey, Stephen M.; Hughes, Jill; Khan, Rana Z.; Mushtaq, Imrana; Ollerenshaw, Ruth T. A.; Pritchard, Robin G.; Sarwar, Shamsa; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2735–2744; doi:10.1039/c2dt31921g

data_7020766
_publ_section_title
;
 The reactions of para-halo diaryl diselenides with halogens. A structural
 investigation of the CT compound (p-FC(6)H(4))(2)Se(2)I(2), and the first
 reported &quot;RSeI(3)&quot; compound, (p-ClC(6)H(4))SeI&#x00B7;I(2),
 which contains a covalent Se-I bond.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2735
_journal_page_last               2744
_journal_paper_doi               10.1039/c2dt31921g
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H8 F2 I2 Se2'
_chemical_formula_sum            'C12 H8 F2 I2 Se2'
_chemical_formula_weight         601.9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-06-25T14:49:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-08-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 91.006(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.3911(15)
_cell_length_b                   15.3194(9)
_cell_length_c                   6.9260(4)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     3011.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.34673E-1
_diffrn_orient_matrix_UB_12      0.4938E-3
_diffrn_orient_matrix_UB_13      -0.230027E-1
_diffrn_orient_matrix_UB_21      -0.59412E-2
_diffrn_orient_matrix_UB_22      -0.16904E-1
_diffrn_orient_matrix_UB_23      -0.137744
_diffrn_orient_matrix_UB_31      -0.18645E-2
_diffrn_orient_matrix_UB_32      0.630481E-1
_diffrn_orient_matrix_UB_33      -0.367506E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11437
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    9.011
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.2938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.801
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+24.7632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                2441
_reflns_number_total             3415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31921g.txt
_cod_data_source_block           ran
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7020766