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_7008500
_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 I2 N4 O2 Pt S2, I2'
_chemical_formula_sum            'C22 H28 I4 N4 O2 Pt S2'
_chemical_formula_weight         1147.29
_chemical_melting_point          154.0(10)
_chemical_name_common
;trans-Bis(N-benzoyl-N'-propylthiourea-kS)diiodoplatinum(ii)
di-iodine
;
_chemical_name_systematic
;
trans-Bis(N-benzoyl-N'-propylthiourea-kS)diiodoplatinum(II) di-iodine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                77.00(3)
_cell_angle_beta                 80.70(3)
_cell_angle_gamma                86.19(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5127(17)
_cell_length_b                   9.4001(19)
_cell_length_c                   10.064(2)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      4.49
_cell_volume                     774.0(3)
_computing_cell_refinement       'DENZO_SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO_SMN (Otwinowski & Minor, 1997)'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21068
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    8.683
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski &Minor,1997)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00535(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0148
_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^)+(0.0084P)^2^+1.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                2923
_reflns_number_total             3020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503653d.txt
_cod_data_source_block           PtPBTUI2I2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '153-155' was changed to '154.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        773.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008500