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_7237760
_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         '(C39 H33 F6 N2 P3 Pt), (C H2 Cl2)'
_chemical_formula_sum            'C40 H35 Cl2 F6 N2 P3 Pt'
_chemical_formula_weight         1016.60
_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                82.239(2)
_cell_angle_beta                 71.689(2)
_cell_angle_gamma                74.258(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7323(2)
_cell_length_b                   12.4706(2)
_cell_length_c                   14.5534(3)
_cell_measurement_reflns_used    25754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1200
_cell_measurement_theta_min      4.4110
_cell_volume                     1942.76(7)
_computing_cell_refinement
;
'Fri Nov 20 15:27:43 2015'
;
_computing_data_collection
;
'Fri Nov 20 15:27:43 2015'
;
_computing_data_reduction
;
'Fri Nov 20 15:27:43 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 0.992
_diffrn_measured_fraction_theta_max 0.887
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73483
_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    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+2.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                9622
_reflns_number_total             10281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc00747d2.cif
_cod_data_source_block           1A
_cod_original_cell_volume        1942.76(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7237760