White Light Emission from Planar Remote Phosphor Based on NHC Cycloplatinated Complexes.
Fuertes, Sara; Chueca, Andrés J; Perálvarez, Mariano; Borja, Pilar; Torrell, Marc; Carreras, Josep; Sicilia, Violeta; ACS applied materials & interfaces 8 (2016) 16160–16169; doi:10.1021/acsami.6b03288

data_4516610
_publ_section_title
;
 White Light Emission from Planar Remote Phosphor Based on NHC
 Cycloplatinated Complexes.
;
_journal_issue                   25
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              16160
_journal_page_last               16169
_journal_paper_doi               10.1021/acsami.6b03288
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         '(C29 H26 F6 N5 P Pt), 0.5(O C4 H10)'
_chemical_formula_sum            'C31 H31 F6 N5 O0.5 P Pt'
_chemical_formula_weight         821.67
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 111.062(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.600(5)
_cell_length_b                   10.418(5)
_cell_length_c                   18.459(5)
_cell_measurement_reflns_used    9547
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0250
_cell_measurement_theta_min      4.4870
_cell_volume                     3158(2)
_computing_cell_refinement
;
'Tue Jun 02 10:43:36 2015'
;
_computing_data_collection
;
'Tue Jun 02 10:43:36 2015'
;
_computing_data_reduction
;
'Tue Jun 02 10:43:36 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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38388
_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    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0273P)^2^+32.3822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                4698
_reflns_number_total             5497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b03288_si_001.cif
_cod_data_source_block           compound8
_cod_original_formula_sum        'C31 H31 F6 N5 O0.50 P Pt'
_cod_database_code               4516610