Tunable and Efficient White Light Phosphorescent Emission Based on Single Component N-Heterocyclic Carbene Platinum(II) Complexes.
Bachmann, Michael; Suter, Dominik; Blacque, Olivier; Venkatesan, Koushik; Inorganic chemistry 55 (2016) 4733–4745; doi:10.1021/acs.inorgchem.5b02962

data_4347288
_publ_section_title
;
 Tunable and Efficient White Light Phosphorescent Emission Based on Single
 Component N-Heterocyclic Carbene Platinum(II) Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4733
_journal_page_last               4745
_journal_paper_doi               10.1021/acs.inorgchem.5b02962
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C27 H21 F2 N3 Pt'
_chemical_formula_sum            'C27 H21 F2 N3 Pt'
_chemical_formula_weight         620.56
_chemical_name_systematic
'Bis[(4-<i>tert</i>-butylphenyl)ethynyl][1-(1-methyethyl)-3-(pyridin-2-yl-\k<i>N</i>)-2,3-dihydro-1H-imidazol-2-yl-\k<i>C</i>^2^] platinum(II)'
_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     direct
_audit_creation_date             2014-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                112.588(3)
_cell_angle_beta                 105.915(3)
_cell_angle_gamma                97.166(3)
_cell_formula_units_Z            4
_cell_length_a                   12.2534(4)
_cell_length_b                   14.7691(5)
_cell_length_c                   14.9032(4)
_cell_measurement_reflns_used    17838
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.3
_cell_volume                     2312.93(15)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.37.31 (Agilent Technologies, 2012)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.37.31 (Agilent Technologies, 2012)
;
_computing_data_reduction
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CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
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_computing_molecular_graphics
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<i>Mercury</i> (Macrae et al., 2006)
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_computing_publication_material
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Olex2 (Dolomanov et al., 2009), <i>PLATON for Windows</i> (Spek, 2003) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  ' SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -110.00  -35.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537 -178.0000   60.0000 75

  2 omega  -25.00   22.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537  -99.0000  -90.0000 47

  3 omega   -9.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   57.0000   90.0000 104

  4 omega   -6.00   96.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000  -60.0000 102

  5 omega  -61.00   67.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -19.0000  -60.0000 128

  6 omega -110.00  -35.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537 -178.0000    0.0000 75

  7 omega  -25.00   22.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537  -99.0000  120.0000 47

  8 omega   -6.00   96.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000   30.0000 102

  9 omega   32.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000   60.0000 53

 10 omega   32.00   57.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  -30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0548484000
_diffrn_orient_matrix_UB_12      0.0111604000
_diffrn_orient_matrix_UB_13      -0.0152339000
_diffrn_orient_matrix_UB_21      0.0288602000
_diffrn_orient_matrix_UB_22      0.0452186000
_diffrn_orient_matrix_UB_23      0.0008738000
_diffrn_orient_matrix_UB_31      -0.0065389000
_diffrn_orient_matrix_UB_32      -0.0270398000
_diffrn_orient_matrix_UB_33      -0.0529085000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.610
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.102
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         14118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0235P)^2^+1.5364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11132
_reflns_number_total             14118
_cod_data_source_file            ic5b02962_si_004.cif
_cod_data_source_block           3
_cod_original_cell_volume        2312.93(14)
_cod_database_code               4347288
_shelxl_version_number           2014/6
_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.a Ternary CH refined with riding coordinates:
 C36(H36), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C42(H42),
 C43(H43), C45(H45), C46(H46), C50(H50), C51(H51), C53(H53), C54(H54), C1(H1),
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19),
  C23(H23), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C)
;
_shelx_res_checksum              67523
_shelx_hkl_checksum              62121