Reactions of halogens with Pt(II) complexes of N-alkyl- and N,N-dialkyl-N'-benzoylthioureas: oxidative addition and formation of an I2 inclusion compound.
Westra, Arjan N.; Bourne, Susan A.; Esterhuysen, Catharine; Koch, Klaus R.; Dalton transactions (Cambridge, England : 2003)  (2005) 2162–2172; doi:10.1039/b503653d

data_7008501
_publ_section_title
;
 Reactions of halogens with Pt(II) complexes of N-alkyl- and
 N,N-dialkyl-N'-benzoylthioureas: oxidative addition and formation of
 an I2 inclusion compound.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2162
_journal_page_last               2172
_journal_paper_doi               10.1039/b503653d
_journal_year                    2005
_chemical_formula_moiety         'C22 H28 Br4 N4 O2 Pt S2, C7 H8'
_chemical_formula_sum            'C29 H36 Br4 N4 O2 Pt S2'
_chemical_formula_weight         1051.47
_chemical_name_common
;trans-Bis(N-benzoyl-N'-propylthiourea-
kS)tetrabromoplatinum(IV)
;
_chemical_name_systematic
;
trans-Bis(N-benzoyl-N'-propylthiourea-kS)tetrabromoplatinum(IV)
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.338(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.568(4)
_cell_length_b                   13.739(4)
_cell_length_c                   18.962(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.85
_cell_volume                     3439.4(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'X-SEED (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34743
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    8.881
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+2.3209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                5803
_reflns_number_total             6745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503653d.txt
_cod_data_source_block           PtPBTUBr4
_cod_original_cell_volume        3439.3(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7008501