Homoleptic platinum(ii) complexes with pyridyltriazole ligands: excimer-forming phosphorescent emitters for solution-processed OLEDs
Walden, Melissa T.; Pander, Piotr; Yufit, Dmitry S.; Dias, Fernando B.; Williams, J. A. Gareth; Journal of Materials Chemistry C 7 (2019) 6592–; doi:10.1039/C9TC00768G

data_7237766
_publ_section_title
;
 Homoleptic platinum(ii) complexes with pyridyltriazole ligands:
 excimer-forming phosphorescent emitters for solution-processed OLEDs
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6592
_journal_paper_doi               10.1039/C9TC00768G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C54 H58 N8 Pt'
_chemical_formula_sum            'C54 H58 N8 Pt'
_chemical_formula_weight         1014.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
;
_audit_update_record
;
2019-01-31 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                88.6300(17)
_cell_angle_beta                 83.5014(17)
_cell_angle_gamma                85.8827(17)
_cell_formula_units_Z            1
_cell_length_a                   6.5952(3)
_cell_length_b                   10.7367(5)
_cell_length_c                   16.1585(8)
_cell_measurement_reflns_used    8662
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.27
_cell_volume                     1133.76(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22013
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.269
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0624 before and 0.0424 after correction. 
The Ratio of minimum to maximum transmission is 0.8597. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0400P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5372
_reflns_number_total             5458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00768g2.cif
_cod_data_source_block           PtL22_18srv161
_cod_database_code               7237766
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.686
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C24 \\sim C27A-C24 \\sim C26-C24 \\sim C26A-C24 \\sim C25-C24 \\sim
C25A-C24
 with sigma of 0.005
3. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C25A(0.5) H25D(0.5)
 H25E(0.5) H25F(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C26A(0.5) H26D(0.5)
 H26E(0.5) H26F(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C27A(0.5) H27D(0.5)
 H27E(0.5) H27F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C19(H19),
 C20(H20), C22(H22), C23(H23)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F),
 C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'