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_7132060
_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         'C62 H48 N4 O6 Pt, C H2 Cl2'
_chemical_formula_sum            'C63 H50 Cl2 N4 O6 Pt'
_chemical_formula_weight         1225.06
_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             2021-05-10
_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                85.4570(10)
_cell_angle_beta                 86.5640(10)
_cell_angle_gamma                81.1880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0038(2)
_cell_length_b                   14.4319(3)
_cell_length_c                   21.8553(5)
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.20
_cell_measurement_theta_min      3.11
_cell_volume                     2794.29(11)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50825
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.310
_diffrn_reflns_theta_max         65.310
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.019
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.2047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0957 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.6468. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9491
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0752P)^2^+5.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8812
_reflns_number_total             9491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03775d2.cif
_cod_data_source_block           bipy-Pt-(Rho4)2
_cod_database_code               7132060
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.428
_shelx_estimated_absorpt_t_min   0.365
_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. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C52(H52A,H52B), C26(H26A,H26B), C28(H28A,H28B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C48(H48), C44(H44), C41(H41), C24(H24), C40(H40), C10(H10), C25(H25),
 C2(H2), C18(H18), C22(H22), C15(H15), C14(H14), C4(H4), C3(H3), C51(H51),
 C50(H50), C35(H35), C33(H33), C32(H32), C9(H9), C34(H34), C7(H7), C8(H8),
 C61(H61), C60(H60), C59(H59), C58(H58)
3.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C29(H29A,H29B,H29C), C53(H53A,H53B,H53C), C27(H27A,H27B,
 H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'