Switchable Phosphorescence and Delayed Fluorescence of a New Rhodamine-Like Dye Through the Allenylidene Formation in a Cyclometallated Platinum(II) System
Zhao, Shunan; zhu, yifan; Li, Ling; GUERCHAIS, Veronique; Boixel, Julien; Wong, Keith Man-Chung; Chemical Science  (2021) –; doi:10.1039/D1SC02787E

data_1564020
_publ_section_title
;
 Switchable Phosphorescence and Delayed Fluorescence of a New
 Rhodamine-Like Dye Through the Allenylidene Formation in a
 Cyclometallated Platinum(II) System
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02787E
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H47 N3 O3 Pt, C H2 Cl2 '
_chemical_formula_sum            'C51 H49 Cl2 N3 O3 Pt'
_chemical_formula_weight         1017.92
_chemical_name_systematic
;        
'Rhodamine-based 
(4,4?-di(n-hexyl)-6-phenyl-2,2?-bipyridine)platinum(II) acetylide'
;
_chemical_properties_physical    ', Photo-sensitive,Acido-sensitive'
_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_update_record
;
2016-09-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.637(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4845(19)
_cell_length_b                   24.408(5)
_cell_length_c                   17.785(4)
_cell_measurement_reflns_used    8232
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.25
_cell_measurement_wavelength     0.71073
_cell_volume                     4983.3(17)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31653
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_preparation       ', Luminescent,photochromic'
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.123
_refine_diff_density_min         -3.525
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         11243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+113.3986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                7244
_reflns_number_total             11243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc02787e2.cif
_cod_data_source_block           JB4094
_cod_original_cell_volume        4983.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564020
_shelx_res_checksum              27025
_shelx_hkl_checksum              67587
_shelx_fab_checksum              18343