Highly efficient platinum-based emitters for warm white light emitting diodes
Sicilia, Violeta; Fuertes, Sara; Chueca, Andrés J.; Arnal, Lorenzo; Martín, Antonio; Perálvarez, Mariano; Botta, Chiara; Giovanella, Umberto; Journal of Materials Chemistry C 7 (2019) 4509–; doi:10.1039/C9TC00747D

data_7237763
_publ_section_title
;
 Highly efficient platinum-based emitters for warm white light emitting
 diodes
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4509
_journal_paper_doi               10.1039/C9TC00747D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C38 H35 N2 O2 P2 Pt, F6 P, C3 H6 O'
_chemical_formula_sum            'C41 H41 F6 N2 O3 P3 Pt'
_chemical_formula_weight         1011.76
_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
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.6331(10)
_cell_angle_beta                 109.6815(11)
_cell_angle_gamma                92.2688(8)
_cell_formula_units_Z            2
_cell_length_a                   10.85809(11)
_cell_length_b                   13.99284(15)
_cell_length_c                   14.07706(19)
_cell_measurement_reflns_used    62875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7200
_cell_measurement_theta_min      3.7520
_cell_volume                     2005.58(4)
_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)'
_computing_structure_solution    shelxs
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_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    -47.00  50.60   0.80    5.00    --  -18.31  77.00 -30.00  122
  2  \w    -89.00   3.00   0.80    5.00    --  -18.31 -37.00-120.00  115
  3  \w    -41.00  51.00   0.80    5.00    --  -18.31  37.00 -90.00  115
  4  \w     -8.00  89.60   0.80    5.00    --   20.49  77.00   0.00  122
  5  \w    -25.00  60.60   0.80    5.00    --   20.49 -99.00  90.00  107
  6  \w      2.00  88.40   0.80    5.00    --   20.49  57.00 120.00  108
  7  \w     -8.00  89.60   0.80    5.00    --   20.49  77.00-150.00  122
  8  \w    -25.00  60.60   0.80    5.00    --   20.49 -99.00 -30.00  107
  9  \w     -8.00  72.00   0.80    5.00    --   22.00-119.00-179.71  100
 10  \w    -91.00 -39.00   0.80    5.00    --  -18.31-175.00 -67.00   65
 11  \w    -93.00 -34.60   0.80    5.00    --  -18.31-179.00  30.00   73
 12  \w    -25.00  21.40   0.80    5.00    --  -18.31 -99.00-150.00   58
 13  \w    -66.00  12.40   0.80    5.00    --  -18.31 113.00 161.00   98
 14  \w    -25.00  60.60   0.80    5.00    --   20.49 -99.00 -90.00  107
 15  \w    -13.00  68.60   0.80    5.00    --   20.49-113.00  70.00  102
 16  \w      2.00  88.40   0.80    5.00    --   20.49  57.00 150.00  108
 17  \w    -51.00  90.60   0.80    5.00    --   20.49   0.00-150.00  177
 18  \w    -51.00  90.60   0.80    5.00    --   20.49   0.00-120.00  177
 19  \w    -51.00  90.60   0.80    5.00    --   20.49   0.00 -90.00  177
 20  \w    -51.00  90.60   0.80    5.00    --   20.49   0.00 -60.00  177
 21  \w    -51.00  56.20   0.80    5.00    --   20.49   0.00 -30.00  134
 22  \w    -51.00  90.60   0.80    5.00    --   20.49   0.00-180.00  177
;
_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      0.0602006000
_diffrn_orient_matrix_UB_12      -0.0219818000
_diffrn_orient_matrix_UB_13      0.0089555000
_diffrn_orient_matrix_UB_21      0.0347575000
_diffrn_orient_matrix_UB_22      0.0449823000
_diffrn_orient_matrix_UB_23      0.0193755000
_diffrn_orient_matrix_UB_31      0.0011677000
_diffrn_orient_matrix_UB_32      -0.0091728000
_diffrn_orient_matrix_UB_33      0.0492667000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            99052
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.810
_diffrn_reflns_theta_min         3.304
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53527
_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    1.675
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+1.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10811
_reflns_number_total             11124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00747d2.cif
_cod_data_source_block           1B
_cod_database_code               7237763
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              94888
_shelx_hkl_checksum              68165