Formation of the bidentate [Ph2SNC(Me)N(H)] ligand by metal-assisted sulfimide addition to acetonitrile; X-ray crystal structure of [Pt(Ph2SNH)(Ph2SNC(Me)NH)Cl]Cl·MeCN
Kelly, Paul F.; Slawin, Alexandra M. Z.; Chemical Communications  (1999) 1081–; doi:10.1039/a901783f

data_7110522
_publ_section_title
;
 Formation of the bidentate [Ph2SNC(Me)N(H)] ligand by metal-assisted
 sulfimide addition to acetonitrile; X-ray crystal structure of
 [Pt(Ph2SNH)(Ph2SNC(Me)NH)Cl]Cl&#x00B7;MeCN
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1081
_journal_paper_doi               10.1039/a901783f
_journal_year                    1999
_chemical_compound_source        'Paul Kelly'
_chemical_formula_analytical     'C28 H28 Cl2 N4 Pt S2'
_chemical_formula_moiety         'C26 H25 Cl2 N3 Pt S2.C2 H3 N'
_chemical_formula_structural     'C28 H28 Cl2 N4 Pt S2'
_chemical_formula_sum            'C28 H28 Cl2 N4 Pt S2'
_chemical_formula_weight         750.65
_chemical_melting_point          ?
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2226(2)
_cell_length_b                   10.9412(2)
_cell_length_c                   20.9116(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_volume                     2976.53(8)
_computing_cell_refinement       SHELXTL
_computing_data_collection       SHELXTL
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CCD
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12830
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    5.058
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.727975
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00023(5)
_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_all   0.960
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_obs          0.0268
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0569
_refine_ls_wR_factor_obs         0.0486
_reflns_number_observed          3243
_reflns_number_total             4267
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901783fsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' 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^)+(0.0232P)^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^)+(0.0232P)^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      P2(1)/n
_cod_database_code               7110522