Heteroleptic Cycloplatinated N-Heterocyclic Carbene Complexes: A New Approach to Highly Efficient Blue-Light Emitters.
Fuertes, Sara; Chueca, Andrés J; Arnal, Lorenzo; Martín, Antonio; Giovanella, Umberto; Botta, Chiara; Sicilia, Violeta; Inorganic chemistry 56 (2017) 4829–4839; doi:10.1021/acs.inorgchem.6b02826

data_4345827
_publ_section_title
;
 Heteroleptic Cycloplatinated N-Heterocyclic Carbene Complexes: A New
 Approach to Highly Efficient Blue-Light Emitters.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4829
_journal_page_last               4839
_journal_paper_doi               10.1021/acs.inorgchem.6b02826
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C36 H33 N3 O2 P Pt, F6 P, C H2 Cl2'
_chemical_formula_sum            'C37 H35 Cl2 F6 N3 O2 P2 Pt'
_chemical_formula_weight         995.61
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    shexls
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
  1 omega  -47.00   51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1493   77.0000   30.0000 98

  2 omega   -8.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3368   77.0000  -90.0000 98

  3 omega   -8.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3368   77.0000   30.0000 98

  4 omega   -8.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3368   77.0000  120.0000 98

  5 omega  -92.00  -50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1493 -179.0000   30.0000 42

  6 omega   34.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3368  179.0000   30.0000 61

  7 omega   34.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3368  179.0000  -60.0000 61

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_orient_matrix_UB_12      -0.0136872000
_diffrn_orient_matrix_UB_13      -0.0272629000
_diffrn_orient_matrix_UB_21      -0.0242091000
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_diffrn_orient_matrix_UB_33      -0.0330707000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.905
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47328
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.159
_diffrn_reflns_theta_min         4.313
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     480
_refine_ls_number_reflns         10230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0334P)^2^+9.9017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9193
_reflns_number_total             10230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02826_si_002.cif
_cod_data_source_block           2B
_cod_original_cell_volume        3819.93(10)
_cod_database_code               4345827
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              77092
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