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_4518415
_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         'C44 H62 N4 Pt Si2'
_chemical_formula_sum            'C44 H62 N4 Pt Si2'
_chemical_formula_weight         898.24
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                90
_cell_angle_beta                 115.013(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9772(7)
_cell_length_b                   7.2344(2)
_cell_length_c                   19.3786(7)
_cell_measurement_reflns_used    13956
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.0380
_cell_measurement_theta_min      2.9950
_cell_volume                     2283.90(17)
_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)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  33.00   1.00   15.00    --   -7.60 -17.00 -71.00  130
  2  \w    -48.00  82.00   1.00   15.00    --   -7.60  17.00  97.00  130
  3  \w    -32.00  82.00   1.00   15.00    --   -7.60  38.00  90.00  114
  4  \w    -97.00  17.00   1.00   15.00    --   -7.60 -38.00 120.00  114
  5  \w    -37.00  49.00   1.00   15.00    --   -7.60  57.00-180.00   86
  6  \w    -37.00  82.00   1.00   15.00    --   -7.60  57.00 -90.00  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      -0.0167948000
_diffrn_orient_matrix_UB_12      -0.0219336000
_diffrn_orient_matrix_UB_13      -0.0393723000
_diffrn_orient_matrix_UB_21      -0.0396887000
_diffrn_orient_matrix_UB_22      -0.0052120000
_diffrn_orient_matrix_UB_23      -0.0006858000
_diffrn_orient_matrix_UB_31      -0.0060590000
_diffrn_orient_matrix_UB_32      0.0954135000
_diffrn_orient_matrix_UB_33      -0.0090711000
_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  0.0666
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_min         2.319
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44684
_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            white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.835
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0695P)^2^+9.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c21193_si_002.cif
_cod_data_source_block           cd1772
_cod_original_cell_volume        2283.90(16)
_cod_database_code               4518415
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         Pt1Si2N4H62C44
_chemical_oxdiff_usercomment     BiPtDyTMS
_shelx_estimated_absorpt_t_max   0.743
_shelx_estimated_absorpt_t_min   0.313
_reflns_odcompleteness_completeness 99.90
_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.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C15(H15A,H15B), C16(H16A,H16B), C21(H21A,
 H21B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              20912
_shelx_hkl_checksum              29118
_shelx_fab_checksum              30516
_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 1.660
_oxdiff_exptl_absorpt_empirical_full_min 0.722