Modeling the Claus Reaction: Preparation of trans-Pt(PPh3)2(phthalimido)S(O)2SR
Alan Shaver; Hélène Boily; Anne-Marie Lebuis; Inorganic Chemistry 35 (1996) 6356–6357; doi:10.1021/ic960617a

data_4323960
_publ_contact_author
;
   Alan Shaver    Chemistry Department
                  McGill University
              801 Sherbrooke St. W.
                  Montreal, PQ   H3A 2K6
;
_publ_contact_author_email       shaver@omc.lan.mcgill.ca
_publ_contact_author_fax         '(514) 398-3797'
_publ_contact_author_phone       '(514) 398-6237'
_publ_section_title
;
 Modeling the Claus Reaction: Preparation of
 trans-Pt(PPh3)2(phthalimido)S(O)2SR
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6356
_journal_page_last               6357
_journal_paper_doi               10.1021/ic960617a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C51.75 H42.5 N O4 P2 Pt S2 cl1.5'
_chemical_formula_weight         1116.74
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.790(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.212(4)
_cell_length_b                   13.996(2)
_cell_length_c                   17.789(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     4869.0(15)
_computing_cell_refinement       TEXRAY
_computing_data_collection       TEXRAY
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEPII'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       'omega/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'nornal-focus sealed tube'
_diffrn_radiation_type           'Molybdemun k\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_av_sigmaI/netI    0.1609
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32688
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.997617
_exptl_absorpt_correction_T_min  0.772060
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2230
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.887
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_obs          0.0629
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_obs         0.1075
_reflns_number_observed          4409
_reflns_number_total             8585
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960617a.cif
_cod_data_source_block           shav12a_free2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^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^)+(0.0516P)^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_cell_volume        4868.9(14)
_cod_original_formula_sum        'C51.75 H42.5 N O4 S2 P2 Pt cl1.5'
_cod_database_code               4323960