Coordinatively Unsaturated T-Shaped Platinum(II) Complexes Stabilized by Small N-Heterocyclic Carbene Ligands. Synthesis and Cyclometalation
Roselló-Merino, Marta; Rivada-Wheelaghan, Orestes; Ortuño, Manuel A.; Vidossich, Pietro; D\?íez, Josefina; Lledós, Agust\?í; Conejero, Salvador; Organometallics 33 (2014) 3746–; doi:10.1021/om500416n

data_4084022
_publ_section_title
;
 Coordinatively Unsaturated T-Shaped Platinum(II) Complexes Stabilized by
 Small N-Heterocyclic Carbene Ligands. Synthesis and Cyclometalation
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3746
_journal_paper_doi               10.1021/om500416n
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C78 H98 B F24 I N8 Pt2'
_chemical_formula_sum            'C78 H98 B F24 I N8 Pt2'
_chemical_formula_weight         2131.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4846(4)
_cell_length_b                   22.9450(4)
_cell_length_c                   22.7868(4)
_cell_measurement_reflns_used    28094
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4350
_cell_measurement_theta_min      2.7835
_cell_volume                     8806.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49522
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.58
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    9.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         17010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0554P)^2^+26.9551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                14378
_reflns_number_total             17010
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500416n_si_002.cif
_cod_data_source_block           5d
_cod_depositor_comments
'Adding full bibliography for 4084021--4084022.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4084022