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_1574081
_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         'C26 H18 N2 O Pt S'
_chemical_formula_sum            'C26 H18 N2 O Pt S'
_chemical_formula_weight         601.57
_chemical_name_systematic        C26H18N2OPtS
_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     iterative
_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                117.4240(10)
_cell_angle_beta                 97.964(2)
_cell_angle_gamma                90.392(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9676(5)
_cell_length_b                   11.9940(7)
_cell_length_c                   12.5963(7)
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.94
_cell_measurement_theta_min      2.59
_cell_volume                     1054.74(11)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_number            7532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.319
_diffrn_reflns_theta_min         1.845
_exptl_absorpt_coefficient_mu    6.772
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0799 before and 0.0417 after correction.
 The Ratio of minimum to maximum transmission is 0.79.

Final HKLF 4 output contains 118301 reflections, Rint = 0.0455
 (53169 with I > 3sig(I), Rint = 0.0342)
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       cube
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.6796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6910
_reflns_number_total             7532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08205b2.cif
_cod_data_source_block           mo_mw542_0m_4_a
_cod_depositor_comments
'Adding full bibliography for 1574079--1574083.cif.'
_cod_database_code               1574081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.497
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C5(H5), C10(H10), C14(H14), C2(H2), C24(H24), C4(H4), C8(H8),
 C22(H22), C23(H23), C18(H18), C3(H3), C17(H17), C26(H26), C15(H15), C16(H16),
 C25(H25)
;
_shelx_res_checksum              35957
_olex2_submission_special_instructions 'No special instructions were received'