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_7027530
_publ_section_title
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 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            'C4 H10 Br2 Cl2 N2 Se'
_chemical_formula_weight         395.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.503(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9721(10)
_cell_length_b                   22.241(2)
_cell_length_c                   8.9466(10)
_cell_measurement_temperature    203(2)
_cell_volume                     1150.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2212
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    10.624
_exptl_absorpt_correction_T_max  0.6187
_exptl_absorpt_correction_T_min  0.1428
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                1393
_reflns_number_total             2011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903564hsup1.cif
_cod_data_source_block           pinib
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7027530