A stable, mononuclear, cationic Pt(III) complex stabilised by bulky N-heterocyclic carbenes
Orestes Rivada-Wheelaghan; Manuel A. Ortuno; Sergio E. Garcia-Garrido; Josefina Diez; Pablo J. Alonso; Agusti Lledos; Salvador Conejero; Chem.Commun. 50 (2014) 1299–; doi:10.1039/c3cc48553f

data_7111825
_publ_section_title
;
 A stable, mononuclear, cationic Pt(III) complex stabilised by bulky
 N-heterocyclic carbenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1299
_journal_paper_doi               10.1039/c3cc48553f
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C86 H84 I2 N4 Pt, B F24'
_chemical_formula_sum            'C86 H84 B F24 I2 N4 Pt'
_chemical_formula_weight         2089.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 94.328(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6292(2)
_cell_length_b                   21.8184(2)
_cell_length_c                   20.7055(2)
_cell_measurement_reflns_used    19660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4940
_cell_measurement_theta_min      2.9442
_cell_volume                     8842.42(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004(Burla, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device
; 
165 mm Onyx CCD detector in \k-geometry diffractometer
;
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37621
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.66
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4132
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         17385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+4.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                14372
_reflns_number_total             17385
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc48553f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7111825