Palladium(0) NHC complexes: a new avenue to highly efficient phosphorescence
Henwood, Adam F.; Lesieur, Mathieu; Bansal, Ashu K.; Lemaur, Vincent; Beljonne, David; Thompson, David G.; Graham, Duncan; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Cazin, Catherine S. J.; Zysman-Colman, Eli; Chem. Sci. 6 (2015) 3248–; doi:10.1039/C4SC03914A

data_1518987
_publ_section_title
;
 Palladium(0) NHC complexes: a new avenue to highly efficient
 phosphorescence
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3248
_journal_paper_doi               10.1039/C4SC03914A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C93 H95 N2 P Pd'
_chemical_formula_sum            'C93 H95 N2 P Pd'
_chemical_formula_weight         1378.16
_chemical_name_common            Pd(IPr*)(PCy3)
_chemical_name_systematic
'(N,N'-bis(2,6--bis(diphenylmethyl)-4-methylphenyl)imidazol-2-ylidene)(tricyclohexylphosphine) palladium'
_chemical_properties_physical    Air-sensitive
_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_update_record
;
2014-08-27 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.695(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.1659(8)
_cell_length_b                   25.5435(14)
_cell_length_c                   20.2558(15)
_cell_measurement_reflns_used    54701
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      3.02
_cell_volume                     7293.3(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.286
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.021
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2912.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene isopropanol'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     864
_refine_ls_number_reflns         13329
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+16.8326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                11033
_reflns_number_total             13329
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4sc03914a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1518987--1518988.cif.'
_cod_database_code               1518987