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_1564019
_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 H45 N3 O3 Pt'
_chemical_formula_sum            'C50 H45 N3 O3 Pt'
_chemical_formula_weight         930.98
_chemical_name_systematic
'(ditertbutyl-N^N^C)platinum(II)rhodamine actilyde complex'
_chemical_properties_physical    ', Photo-sensitive,acido sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-09-29 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.971(5)
_cell_angle_beta                 101.370(5)
_cell_angle_gamma                104.503(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0585(14)
_cell_length_b                   15.851(3)
_cell_length_c                   16.470(3)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.58
_cell_measurement_wavelength     0.71073
_cell_volume                     2171.8(7)
_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(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50344
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    3.275
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       stick
_exptl_crystal_F_000             936
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         3.848
_refine_diff_density_min         -3.066
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+10.9687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                8137
_reflns_number_total             9875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc02787e2.cif
_cod_data_source_block           JB4092
_cod_original_cell_volume        2171.8(6)
_cod_database_code               1564019
_shelx_res_checksum              17916
_shelx_hkl_checksum              60412
_shelx_fab_checksum              33798