High-Purity and Saturated Deep-Blue Luminescence from <i>trans</i>-NHC Platinum(II) Butadiyne Complexes: Properties and Organic Light Emitting Diode Application.
He, Ru; Xu, Zhengtao; Valandro, Silvano; Arman, Hadi D.; Xue, Jiangeng; Schanze, Kirk S.; ACS applied materials & interfaces  (2021) –; doi:10.1021/acsami.0c21193

data_4518416
_publ_section_title
;
 High-Purity and Saturated Deep-Blue Luminescence from <i>trans</i>-NHC
 Platinum(II) Butadiyne Complexes: Properties and Organic Light Emitting
 Diode Application.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c21193
_journal_year                    2021
_chemical_formula_moiety         'C50 H54 N4 Pt'
_chemical_formula_sum            'C50 H54 N4 Pt'
_chemical_formula_weight         906.06
_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
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                86.075(3)
_cell_angle_beta                 87.123(3)
_cell_angle_gamma                71.255(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0634(3)
_cell_length_b                   9.8616(3)
_cell_length_c                   13.9005(5)
_cell_measurement_reflns_used    16927
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.0170
_cell_measurement_theta_min      2.9140
_cell_volume                     1043.79(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -97.00  17.00   1.00    6.00    --   -7.60 -38.00  60.00  114
  2  \w    -97.00  25.00   1.00    6.00    --   -7.60 -72.00-120.00  122
  3  \w    -32.00  82.00   1.00    6.00    --   -7.60  38.00 -30.00  114
  4  \w    -45.00  82.00   1.00    6.00    --   -7.60  19.00  60.00  127
  5  \w    -40.00  82.00   1.00    6.00    --   -7.60  72.00  90.00  122
  6  \w    -40.00  78.00   1.00    6.00    --   -7.60  72.00-150.00  118
  7  \w    -37.00  82.00   1.00    6.00    --   -7.60  57.00-180.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0412681000
_diffrn_orient_matrix_UB_12      0.0627736000
_diffrn_orient_matrix_UB_13      0.0252829000
_diffrn_orient_matrix_UB_21      -0.0011228000
_diffrn_orient_matrix_UB_22      -0.0428289000
_diffrn_orient_matrix_UB_23      0.0430008000
_diffrn_orient_matrix_UB_31      0.0832615000
_diffrn_orient_matrix_UB_32      0.0034444000
_diffrn_orient_matrix_UB_33      0.0114056000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3703
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c21193_si_003.cif
_cod_data_source_block           cd1770
_cod_database_code               4518416
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C50H54N4Pt
_chemical_oxdiff_usercomment     'Ru He sample'
_shelx_estimated_absorpt_t_max   0.797
_shelx_estimated_absorpt_t_min   0.343
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Others
 Fixed Sof: C19A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5) C25B(0.5)
 H25B(0.5) C23B(0.5) H23B(0.5) C20B(0.5) C20A(0.5) C25A(0.5) H25A(0.5)
 C21B(0.5) H21B(0.5) C21A(0.5) H21A(0.5) C24A(0.5) H24A(0.5) C22B(0.5)
 H22B(0.5) C24B(0.5) H24B(0.5) C19B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B), C9(H9A,H9B), C10(H10A,H10B),
 C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C6(H6), C4(H4), C22A(H22A), C23A(H23A), C25B(H25B),
 C23B(H23B), C25A(H25A), C21B(H21B), C21A(H21A), C24A(H24A), C22B(H22B),
 C24B(H24B)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              60374
_shelx_hkl_checksum              16700
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.883
_oxdiff_exptl_absorpt_empirical_full_min 0.825