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_4347286
_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         'C35 H39 N3 Pt'
_chemical_formula_sum            'C35 H39 N3 Pt'
_chemical_formula_weight         696.78
_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      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     heavy
_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                90
_cell_angle_beta                 106.7338(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.83670(12)
_cell_length_b                   14.15225(10)
_cell_length_c                   15.38219(11)
_cell_measurement_reflns_used    36003
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.7
_cell_measurement_theta_min      2.2
_cell_volume                     3093.07(4)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_data_reduction
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae et al., 2006)
;
_computing_publication_material
; 
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_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -48.00   53.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -19.0000   60.0000 127

  2 omega  -59.00   21.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -19.0000 -180.0000 100

  3 omega  -97.00  -57.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2444  178.0000  -90.0000 50

  4 omega   -9.00   89.40   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   57.0000  120.0000 123

  5 omega  -56.00  -29.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -19.0000  -30.0000 33

  6 omega  -25.00   43.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -19.0000  -30.0000 85

  7 omega   51.00   82.20   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   77.0000 -120.0000 39

  8 omega    6.00   75.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194 -130.0000  -21.6983 87

  9 omega   -7.00   94.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   37.0000 -150.0000 127

 10 omega  -14.00   98.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   77.0000  -60.0000 140

 11 omega  -99.00  -42.20   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2444  157.0000   34.3376 71

 12 omega -109.00  -56.20   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2444  178.0000  150.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0430861000
_diffrn_orient_matrix_UB_12      -0.0217325000
_diffrn_orient_matrix_UB_13      0.0238576000
_diffrn_orient_matrix_UB_21      -0.0208493000
_diffrn_orient_matrix_UB_22      -0.0164819000
_diffrn_orient_matrix_UB_23      0.0332409000
_diffrn_orient_matrix_UB_31      -0.0141366000
_diffrn_orient_matrix_UB_32      -0.0420765000
_diffrn_orient_matrix_UB_33      -0.0253825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60807
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.593
_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    1.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.166
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+10.1670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                6443
_reflns_number_total             7098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02962_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        3093.06(4)
_cod_database_code               4347286
_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:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C15(H15), C16(H16), C18(H18),
 C19(H19), C27(H27), C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_shelx_res_checksum              38885
_shelx_hkl_checksum              22682