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_4516612
_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         'C32 H29 F6 N4 P Pt, O C3 H6'
_chemical_formula_sum            'C35 H35 F6 N4 O P Pt'
_chemical_formula_weight         867.73
_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
_cell_angle_alpha                85.773(5)
_cell_angle_beta                 89.808(5)
_cell_angle_gamma                67.175(5)
_cell_formula_units_Z            4
_cell_length_a                   9.785(5)
_cell_length_b                   11.870(5)
_cell_length_c                   31.557(5)
_cell_measurement_reflns_used    20714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8840
_cell_measurement_theta_min      4.4510
_cell_volume                     3368(2)
_computing_cell_refinement
;
'Thu Nov 19 09:57:46 2015'
;
_computing_data_collection
;
'Thu Nov 19 09:57:46 2015'
;
_computing_data_reduction
;
'Thu Nov 19 09:57:46 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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44160
_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    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.160
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0229P)^2^+18.2403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                10971
_reflns_number_total             12698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b03288_si_001.cif
_cod_data_source_block           compound10
_cod_depositor_comments
;

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H70 F12 N8 O2 P2 Pt2'
_cod_original_formula_weight         1735.46
_cod_original_formula_moiety         '(C64 H58 F12 N8 P2 Pt2), 2(O C3 H6)'
_cod_original_formula_units_Z            2
_cod_database_code               4516612