Deep blue emitting Cu(i) tripod complexes. Design of high quantum yield materials showing TADF-assisted phosphorescence.
Schinabeck, Alexander; Rau, Nicholas; Klein, Marius; Sundermeyer, Jörg; Yersin, Hartmut; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17067–17076; doi:10.1039/c8dt04093a

data_7047921
_publ_section_title
;
 Deep blue emitting Cu(i) tripod complexes. Design of high quantum yield
 materials showing TADF-assisted phosphorescence.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17067
_journal_page_last               17076
_journal_paper_doi               10.1039/c8dt04093a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C37 H34 Cu F6 N3 P2, CH2Cl2'
_chemical_formula_sum            'C37.5 H35 Cl Cu F6 N3 P2'
_chemical_formula_weight         802.61
_chemical_name_common
'Tris-2-pyridyl methane-tris-ortho-tolylphosphino copper(I) hexafluorophosphate salt'
_chemical_name_systematic        '[Cu(tpym)(P(o-tol)3]PF6'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-02 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.9880(10)
_cell_angle_beta                 106.237(2)
_cell_angle_gamma                92.198(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4074(5)
_cell_length_b                   12.8993(6)
_cell_length_c                   15.6284(7)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3912
_cell_measurement_theta_min      2.0918
_cell_volume                     1858.17(15)
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.322
_diffrn_reflns_theta_min         2.124
_diffrn_source                   'I\mS Microfocus Source'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichlorormethane, Diethyl ether'
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.6642
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         13220
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+2.8584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10147
_reflns_number_total             13220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04093a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7047921.cif.'
_cod_original_formula_sum        'C37.50 H35 Cl Cu F6 N3 P2'
_cod_database_code               7047921
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7413