Deep-blue phosphorescence from platinum(ii) bis(acetylide) complexes with sulfur-bridged dipyridyl ligands.
Tong, Ka-Ming; Toigo, Jessica; Wolf, Michael O.; Chemical science 16 (2025) 5948–5956; doi:10.1039/d4sc08205b

data_1574083
_publ_section_title
;
 Deep-blue phosphorescence from platinum(ii) bis(acetylide) complexes with
 sulfur-bridged dipyridyl ligands.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              5948
_journal_page_last               5956
_journal_paper_doi               10.1039/d4sc08205b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C28 H22 N2 O Pt S'
_chemical_formula_sum            'C28 H22 N2 O Pt S'
_chemical_formula_weight         629.62
_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_creation_date             2024-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                89.275(2)
_cell_angle_beta                 82.262(2)
_cell_angle_gamma                71.515(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2869(7)
_cell_length_b                   12.7332(9)
_cell_length_c                   21.2615(15)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.40
_cell_volume                     2361.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.667
_diffrn_reflns_theta_min         0.967
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.7461.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         14535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+3.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12825
_reflns_number_total             14535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08205b2.cif
_cod_data_source_block           mo_mw550_0m
_cod_depositor_comments
'Adding full bibliography for 1574079--1574083.cif.'
_cod_database_code               1574083
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.219
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C30(H30), C8(H8), C47(H47), C2(H2), C18(H18), C32(H32), C4(H4),
 C39(H39), C5(H5), C46(H46), C38(H38), C19(H19), C44(H44), C10(H10), C33(H33),
 C36(H36), C16(H16), C20(H20), C45(H45), C17(H17), C52(H52), C28(H28), C25(H25),
  C26(H26), C11(H11), C24(H24), C27(H27), C55(H55), C54(H54), C56(H56), C53(H53)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              68474
_olex2_submission_special_instructions 'No special instructions were received'