Highly luminescent palladium(ii) complexes with sub-millisecond blue to green phosphorescent excited states. Photocatalysis and highly efficient PSF-OLEDs
Chow, Pui-Keong; Cheng, Gang; Tong, Glenna So Ming; Ma, Chensheng; Kwok, Wai-Ming; Ang, Wai-Hung; Chung, Clive Yik-Sham; Yang, Chen; Wang, Feng; Che, Chi-Ming; Chem. Sci. 7 (2016) 6083–; doi:10.1039/C6SC00462H

data_1543439
_publ_section_title
;
 Highly luminescent palladium(ii) complexes with sub-millisecond blue to
 green phosphorescent excited states. Photocatalysis and highly efficient
 PSF-OLEDs
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              6083
_journal_paper_doi               10.1039/C6SC00462H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C43 H38 N2 O Pd, C4 H8 O2'
_chemical_formula_sum            'C47 H46 N2 O3 Pd'
_chemical_formula_weight         793.26
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc146bd2
_audit_creation_date             2014-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.099(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.469(3)
_cell_length_b                   12.2196(16)
_cell_length_c                   16.391(2)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.19
_cell_measurement_theta_min      2.32
_cell_volume                     3812.9(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58787
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1204 before and 0.1002 after correction.
The Ratio of minimum to maximum transmission is 0.7991.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0540P)^2^+3.5330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                6622
_reflns_number_total             6652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc00462h2.cif
_cod_data_source_block           david93_0m-mon
_cod_depositor_comments
'Adding full bibliography for 1543439--1543440.cif.'
_cod_original_cell_volume        3813.0(9)
_cod_database_code               1543439
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C31(H31), C34(H34), C20(H20), C28(H28), C1(H1), C27(H27), C14(H14),
 C25(H25), C2(H2), C32(H32), C22(H22), C13(H13), C3(H3), C9(H9), C4(H4),
 C15(H15), C21(H21), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C44(H44A,
 H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'