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_1518988
_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         'C54 H76 N4 Pd'
_chemical_formula_sum            'C54 H76 N4 Pd'
_chemical_formula_weight         887.62
_chemical_name_common            Pd(SIPr)2
_chemical_name_systematic
Bis(N,N'-bis(2,6-diisopropylphenyl)-2-imidazolidinylidene)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                 92.483(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.889(3)
_cell_length_b                   27.082(7)
_cell_length_c                   14.073(4)
_cell_measurement_reflns_used    13447
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.50
_cell_volume                     4908(2)
_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 29.257
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0799
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1896.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/isopropanol'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0688P)^2^+42.8247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                8617
_reflns_number_total             8983
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4sc03914a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1518987--1518988.cif.'
_cod_database_code               1518988