Selective Formation of Heteroligated Pt(II) Complexes with Bidentate Phosphine-Thioether (P,S) and Phosphine-Selenoether (P,Se) Ligands via the Halide-Induced Ligand Rearrangement Reaction
Alexander M. Spokoyny; Mari S. Rosen; Pirmin A. Ulmann; Charlotte Stern; Chad A. Mirkin; Inorganic Chemistry 49 (2010) 1577–1586; doi:10.1021/ic901991w

data_4314800
_publ_section_title
;
 Selective Formation of Heteroligated Pt(II) Complexes with Bidentate
 Phosphine-Thioether (P,S) and Phosphine-Selenoether (P,Se) Ligands via
 the Halide-Induced Ligand Rearrangement Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1577
_journal_page_last               1586
_journal_paper_doi               10.1021/ic901991w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C35 H36 B2 F8 P2 Pt S Se'
_chemical_formula_weight         998.3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.810(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.375(4)
_cell_length_b                   13.3976(15)
_cell_length_c                   17.394(2)
_cell_measurement_reflns_used    7783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.24
_cell_volume                     7905.9(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36032
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.7016
_exptl_absorpt_correction_T_min  0.3809
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             4086
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.323
_refine_diff_density_min         -4.051
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0410P)^2^+220.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                7354
_reflns_number_total             9602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901991w_si_001_8.cif
_cod_data_source_block           compound7b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7905.8(17)
_cod_database_code               4314800