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_7132058
_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(C70 H58.5 N4 O6 Pt)'
_chemical_formula_sum            'C140 H117 N8 O12 Pt2'
_chemical_formula_weight         2493.59
_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             2021-02-25
_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                99.743(2)
_cell_angle_beta                 92.001(2)
_cell_angle_gamma                94.383(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3256(3)
_cell_length_b                   18.5591(8)
_cell_length_c                   21.9298(8)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      4.93
_cell_volume                     3325.9(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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47167
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.237
_diffrn_reflns_theta_min         2.046
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1107 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.6144. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             1265
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.123
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11259
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0762P)^2^+13.9996P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10362
_reflns_number_total             11259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03775d2.cif
_cod_data_source_block           (tBu-bpy)-Pt-(Rho4)2yellow
_cod_database_code               7132058
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.525
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C61
 1.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O5) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C55A)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61A)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C44) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C62A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
4. Others
 Fixed Sof: O4(0.5) C55(0.5) C54(0.5) C56(0.5) H56(0.5) C62(0.5) H62A(0.5)
 H62B(0.5) C57(0.5) C59(0.5) H59(0.5) N4(0.5) C58(0.5) H58(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5) H60D(0.5) H60E(0.5) C59A(0.5) H59A(0.5) N4A(0.5) C56A(0.5)
 H56A(0.5) C54A(0.5) C57A(0.5) C58A(0.5) H58A(0.5) C55A(0.5) C61A(0.5)
 H61A(0.5) H61B(0.5) C61(0.5) O4A(0.5) C62A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C62(H62A,H62B), C60(H60A,H60B), C61A(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C4(H4), C2(H2), C26(H26), C10(H10), C23(H23), C22(H22),
 C30(H30), C9(H9), C33(H33), C32(H32), C48(H48), C49(H49), C52(H52), C39(H39),
 C41(H41), C40(H40), C42(H42), C56(H56), C59(H59), C58(H58), C59A(H59A),
 C56A(H56A), C58A(H58A), C65(H65), C68(H68), C66(H66), C67(H67)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C35(H35A,H35B,
 H35C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C18(H18A,
 H18B,H18C), C60(H60C,H60D,H60E)
;
_shelx_res_checksum              38570
_shelx_hkl_checksum              49451
_shelx_fab_checksum              81521
_olex2_submission_special_instructions 'No special instructions were received'