Reaction of dimethylselenourea and selenourea with dibromine to produce selenourea‒dibromine, the ‘T’-shaped 1:1 molecular adduct N,N-dimethyl-2-selenourea‒dibromine, its solvent of crystallisation-containing analogue and the unusual ionic compound 5[(H2N)(Me2N)CBr]+[SeBr6]2−[Se2Br9]−2[Br3]−. A low temperature crystallographic reinvestigation of N-methylbenzothiazole-2-selone‒dibromine
Boyle, Philip D.; Cross, Wendy I.; Godfrey, Stephen M.; McAuliffe, Charles A.; Pritchard, Robin G.; Teat, Simon J.; Journal of the Chemical Society, Dalton Transactions  (1999) 2845–; doi:10.1039/a903564h

data_7027532
_publ_section_title
;
 Reaction of dimethylselenourea and selenourea with dibromine to produce
 selenourea--dibromine, the &#x2018;T&#x2019;-shaped 1:1 molecular adduct
 N,N-dimethyl-2-selenourea--dibromine, its solvent of
 crystallisation-containing analogue and the unusual ionic compound
 5[(H2N)(Me2N)CBr]+[SeBr6]2&#x2212;[Se2Br9]&#x2212;2[Br3]&#x2212;. A low
 temperature crystallographic reinvestigation of
 N-methylbenzothiazole-2-selone--dibromine
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2845
_journal_paper_doi               10.1039/a903564h
_journal_year                    1999
_chemical_formula_sum            'C15 H40 Br26 N10 Se3'
_chemical_formula_weight         2675.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.671(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5396(14)
_cell_length_b                   17.097(3)
_cell_length_c                   33.115(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5954.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.68750
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            14840
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    17.483
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.2738
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                4635
_reflns_number_total             6296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903564hsup1.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5955.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7027532