Enhanced blue phosphorescence in platinum acetylide complexes via a secondary heavy metal and anion-controlled aggregation
Dang, Vinh Q.; Jiang, Chenggang; Teets, Thomas S.; Chemical Science 16 (2025) 7302–7310; doi:10.1039/D5SC00172B

data_1574225
_publ_section_title
;
 Enhanced blue phosphorescence in platinum acetylide complexes via a
 secondary heavy metal and anion-controlled aggregation
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7302
_journal_page_last               7310
_journal_paper_doi               10.1039/D5SC00172B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C48 H52 Cu2 N8 Pt2, 2(F6 P), C H2 Cl2, C4 H10 O, [+ solvents]'
_chemical_formula_sum            'C53 H64 Cl2 Cu2 F12 N8 O P2 Pt2'
_chemical_formula_weight         1707.22
_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             2023-08-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                89.634(2)
_cell_angle_beta                 78.885(2)
_cell_angle_gamma                75.512(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1312(18)
_cell_length_b                   13.882(3)
_cell_length_c                   25.808(5)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    123.22
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.16
_cell_volume                     3445.0(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.517
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.853
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.6972.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         13087
_refine_ls_number_restraints     700
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10157
_reflns_number_total             13087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00172b2.cif
_cod_data_source_block           1-CuPF6
_cod_depositor_comments
'Adding full bibliography for 1574222--1574225.cif.'
_cod_original_cell_volume        3445.0(11)
_cod_database_code               1574225
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.344
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C49(H49A,H49B), C52(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C35(H35), C11(H11), C5(H5), C6(H6), C7(H7), C14(H14), C36(H36),
 C12(H12), C38(H38), C37(H37), C28(H28), C31(H31), C29(H29), C13(H13), C30(H30)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C18(H18A,H18B,H18C), C48(H48A,H48B,H48C), C19(H19A,H19B,
 H19C), C46(H46A,H46B,H46C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C17(H17A,
 H17B,H17C), C42(H42A,H42B,H42C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              28387
_shelx_fab_checksum              72470
_olex2_submission_special_instructions 'No special instructions were received'