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_4345826
_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         'C37 H31 N3 P Pt, F6 P, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C38.5 H34 Cl3 F6 N3 P2 Pt'
_chemical_formula_weight         1016.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_cell_angle_alpha                77.8038(13)
_cell_angle_beta                 67.3584(13)
_cell_angle_gamma                70.8933(14)
_cell_formula_units_Z            4
_cell_length_a                   15.4020(2)
_cell_length_b                   16.4903(3)
_cell_length_c                   17.4052(2)
_cell_measurement_reflns_used    30421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0810
_cell_measurement_theta_min      3.3750
_cell_volume                     3836.72(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_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    -25.00  22.00   1.00   19.96    --  -18.31 -99.00 150.00   47
  2  \w    -25.00  22.00   1.00   19.96    --  -18.31 -99.00  60.00   47
  3  \w    -25.00  22.00   1.00   19.96    --  -18.31 -99.00-150.00   47
  4  \w    -25.00  22.00   1.00   19.96    --  -18.31 -99.00 -30.00   47
  5  \w    -50.00  43.00   1.00   19.96    --   20.34 -37.00 150.00   93
  6  \w    -51.00  92.00   1.00   19.96    --   20.34   0.00-150.00  143
  7  \w     34.00  95.00   1.00   19.96    --   20.34 179.00 -90.00   61
  8  \w     -2.00  91.00   1.00   19.96    --   20.34  37.00  90.00   93
  9  \w    -50.00  43.00   1.00   19.96    --   20.34 -37.00 -90.00   93
 10  \w      2.00  89.00   1.00   19.96    --   20.34  57.00 -30.00   87
 11  \w    -50.00  43.00   1.00   19.96    --   20.34 -37.00  30.00   93
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0476766000
_diffrn_orient_matrix_UB_12      -0.0182377000
_diffrn_orient_matrix_UB_13      -0.0273562000
_diffrn_orient_matrix_UB_21      -0.0157069000
_diffrn_orient_matrix_UB_22      -0.0342640000
_diffrn_orient_matrix_UB_23      -0.0041429000
_diffrn_orient_matrix_UB_31      -0.0130418000
_diffrn_orient_matrix_UB_32      0.0241971000
_diffrn_orient_matrix_UB_33      -0.0346838000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.204
_diffrn_reflns_theta_min         3.190
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         20636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+6.7237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17796
_reflns_number_total             20636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02826_si_002.cif
_cod_data_source_block           2A
_cod_original_cell_volume        3836.71(11)
_cod_original_formula_sum        'C38.50 H34 Cl3 F6 N3 P2 Pt'
_cod_database_code               4345826
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              71528
_shelx_hkl_checksum              60790