The reaction of the tertiary phosphine sulfides R3PS (R = Ph, Me2N or C6H11) with X2 (X2 = I2, Br2, IBr or ICl); structural characterisation of the CT complexes (Me2N)3PSI2 and Ph3PS(I0.89Br0.11)Br and the ionic compound [{(Me2N)3PS}2S]2+ 2[Br3]−
Cross, Wendy I.; Godfrey, Stephen M.; Jackson, Sheena L.; McAuliffe, Charles A.; Pritchard, Robin G.; Journal of the Chemical Society, Dalton Transactions  (1999) 2225–; doi:10.1039/a902433f

data_7027426
_publ_section_title
;
 The reaction of the tertiary phosphine sulfides R3PS
 (R&#x2005;=&#x2005;Ph, Me2N or C6H11) with X2 (X2&#x2005;=&#x2005;I2,
 Br2, IBr or ICl); structural characterisation of the CT complexes
 (Me2N)3PSI2 and Ph3PS(I0.89Br0.11)Br and the ionic compound
 [{(Me2N)3PS}2S]2+&#x2005;2[Br3]&#x2212;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2225
_journal_paper_doi               10.1039/a902433f
_journal_year                    1999
_chemical_formula_sum            'C18 H15 Br I P S'
_chemical_formula_weight         501.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.352(2)
_cell_length_b                   9.3856(10)
_cell_length_c                   15.298(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1765.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3249
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.280
_exptl_absorpt_correction_T_max  0.4142
_exptl_absorpt_correction_T_min  0.3158
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0502P)^2^+1.0354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2660
_reflns_number_total             3249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902433fsup1.cif
_cod_data_source_block           sg202a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.0354P] 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^)+(0.0502P)^2^+1.0354P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1765.5(4)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7027426