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_7237762
_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         'C43 H37 N2 O2 P2 Pt, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H41 Cl4 F6 N2 O2 P3 Pt'
_chemical_formula_weight         1185.60
_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'
_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                90
_cell_angle_beta                 94.9749(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.90247(13)
_cell_length_b                   25.5722(4)
_cell_length_c                   16.9913(2)
_cell_measurement_reflns_used    19629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0070
_cell_measurement_theta_min      3.2010
_cell_volume                     4719.33(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 0.900
_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  51.00   1.00   10.00    --  -18.31  77.00-120.00   98
  2  \w    -47.00  51.00   1.00   10.00    --  -18.31  77.00 120.00   98
  3  \w     -8.00  90.00   1.00   10.00    --   20.34  77.00 -30.00   98
  4  \w     -8.00  90.00   1.00   10.00    --   20.34  77.00  30.00   98
  5  \w    -91.00 -42.00   1.00   10.00    --  -18.31 -19.00 120.00   49
;
_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      0.0335432000
_diffrn_orient_matrix_UB_12      -0.0228498000
_diffrn_orient_matrix_UB_13      0.0118181000
_diffrn_orient_matrix_UB_21      0.0458061000
_diffrn_orient_matrix_UB_22      0.0067292000
_diffrn_orient_matrix_UB_23      -0.0254441000
_diffrn_orient_matrix_UB_31      0.0322833000
_diffrn_orient_matrix_UB_32      0.0142088000
_diffrn_orient_matrix_UB_33      0.0311186000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.134
_diffrn_reflns_theta_min         3.186
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46809
_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    1.669
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         4.214
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         12540
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0286P)^2^+16.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10746
_reflns_number_total             12540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00747d2.cif
_cod_data_source_block           3B
_cod_original_cell_volume        4719.32(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237762
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              42393
_shelx_hkl_checksum              13526