Multifunctional Bisalkynylplatinum(II) Bipyridine Complexes with Rodamine-Like Ligands Featuring Near-Infrared Phosphorescence and Delayed Fluorescence
Zhao, Shunan; Song , Jianfeng; Wong, Keith Man-Chung; Chemical Communications  (2023) –; doi:10.1039/D3CC03775D

data_7132059
_publ_section_title
;
 Multifunctional Bisalkynylplatinum(II) Bipyridine Complexes with
 Rodamine-Like Ligands Featuring Near-Infrared Phosphorescence and Delayed
 Fluorescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03775D
_journal_year                    2023
_chemical_formula_moiety         '2(C64 H46 F6 N4 O6 Pt), C2 H3 N'
_chemical_formula_sum            'C130 H95 F12 N9 O12 Pt2'
_chemical_formula_weight         2593.32
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.148(2)
_cell_angle_beta                 101.302(2)
_cell_angle_gamma                103.266(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8438(5)
_cell_length_b                   15.9016(8)
_cell_length_c                   17.1632(8)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      3.58
_cell_volume                     2779.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28266
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.299
_diffrn_reflns_theta_max         65.299
_diffrn_reflns_theta_min         2.668
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.386
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1273 before and 0.0696 after correction. The Ratio of minimum to maximum transmission is 0.5157. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.717
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         9381
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+10.1881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8409
_reflns_number_total             9381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03775d2.cif
_cod_data_source_block           (CF3-bpy)-Pt-(Rho4)2
_cod_database_code               7132059
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.461
_shelx_estimated_absorpt_t_min   0.398
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(O5A)
\\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29A) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Fixed Sof: F1(0.33333) F2(0.66667) F3(0.66667) O2(0.5) O3(0.5) O5(0.66667)
 O6(0.66667) C21(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) C32(0.5) C38(0.5) C47(0.66667) C54(0.5) H54A(0.5)
 H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C63(0.66667) C62(0.66667)
 H62(0.66667) C61(0.66667) H61(0.66667) C60(0.66667) H60(0.66667) C59(0.66667)
 H59(0.66667) C58(0.66667) C64(0.66667) F1A(0.33333) F2A(0.66667) F3A(0.33333)
 O2A(0.5) O3A(0.5) O5A(0.33333) O6A(0.33333) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 C21A(0.5) C22A(0.5) C27A(0.5) C26A(0.5) H26A(0.5) C25A(0.5) H25A(0.5)
 C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5) C28A(0.5) C47A(0.33333) C52A(0.33333)
 H52A(0.33333) C53A(0.33333) C48A(0.33333) C49A(0.33333) H49A(0.33333)
 C50A(0.33333) H50A(0.33333) C51A(0.33333) H51A(0.33333) C54A(0.33333)
 C55A(0.5) H55D(0.5) H55E(0.5) H55F(0.5) N5(0.5) C65(0.5) C66(0.5) H66A(0.5)
 H66B(0.5) H66C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C28(H28C,H28D), C30(H30A,H30B), C56(H56A,H56B), C54(H54A,
 H54B), C0AA(H0AA,H0AB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C20(H20), C24(H24), C26(H26), C27(H27), C42(H42), C43(H43), C46(H46), C50(H50),
  C52(H52), C53(H53), C33(H33), C34(H34), C35(H35), C36(H36), C62(H62),
 C61(H61), C60(H60), C59(H59), C26A(H26A), C25A(H25A), C24A(H24A), C23A(H23A),
 C52A(H52A), C49A(H49A), C50A(H50A), C51A(H51A)
4.c Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C32), C63(C62,C61,C60,C59,C58), C22A(C27A,C26A,C25A,C24A,
 C23A), C52A(C53A,C48A,C49A,C50A,C51A)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C55(H55A,H55B,
 H55C), C29A(H29D,H29E,H29F), C55A(H55D,H55E,H55F), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'