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_4347287
_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 H23 N3 Pt'
_chemical_formula_sum            'C27 H23 N3 Pt'
_chemical_formula_weight         584.57
_chemical_name_systematic
'[1-(1-methyethyl)-3-(pyridin-2-yl-\k<i>N</i>)-2,3-dihydro-1<i>H</i>-imidazol-2-yl-\k<i>C</i>^2^][bis(phenylethynyl)] platinum(II)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2144(3)
_cell_length_b                   16.6314(6)
_cell_length_c                   26.3951(8)
_cell_measurement_reflns_used    11016
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.3
_cell_volume                     4484.0(2)
_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
;
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_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -61.00   41.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7148  -38.0000 -120.0000 204

  2 omega  -75.00  104.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7148    0.0000  -90.0000 358

  3 omega  -12.00   52.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7148   38.0000   30.0000 128
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0006020000
_diffrn_orient_matrix_UB_12      0.0424713000
_diffrn_orient_matrix_UB_13      0.0024629000
_diffrn_orient_matrix_UB_21      0.0525636000
_diffrn_orient_matrix_UB_22      -0.0028318000
_diffrn_orient_matrix_UB_23      0.0174784000
_diffrn_orient_matrix_UB_31      0.0453781000
_diffrn_orient_matrix_UB_32      0.0027292000
_diffrn_orient_matrix_UB_33      -0.0202571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36605
_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         26.372
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.277
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.352
_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    1.732
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0464
_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^)+35.4527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3775
_reflns_number_total             4582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02962_si_003.cif
_cod_data_source_block           2
_cod_database_code               4347287
_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. Uiso/Uaniso restraints and constraints
C10 \\sim C11: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              56973
_shelx_hkl_checksum              30854