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_7237761
_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         '(C44 H35 F6 N2 P3 Pt), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.5 H36 Cl F6 N2 P3 Pt'
_chemical_formula_weight         1036.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.123(5)
_cell_angle_beta                 101.549(5)
_cell_angle_gamma                105.048(5)
_cell_formula_units_Z            2
_cell_length_a                   10.618(5)
_cell_length_b                   12.761(5)
_cell_length_c                   15.582(5)
_cell_measurement_reflns_used    17820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9280
_cell_measurement_theta_min      4.1910
_cell_volume                     1988.8(14)
_computing_cell_refinement
;
'Fri Nov 20 08:58:09 2015'
;
_computing_data_collection
;
'Fri Nov 20 08:58:09 2015'
;
_computing_data_reduction
;
'Fri Nov 20 08:58:09 2015'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    3.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10451
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+2.0567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                9244
_reflns_number_total             10451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc00747d2.cif
_cod_data_source_block           3A
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44.50 H36 Cl F6 N2 P3 Pt'
_cod_database_code               7237761