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_1574079
_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 Pt S'
_chemical_formula_sum            'C26 H18 N2 Pt S'
_chemical_formula_weight         585.57
_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                67.6220(10)
_cell_angle_beta                 89.7200(10)
_cell_angle_gamma                65.4480(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2341(5)
_cell_length_b                   13.2688(6)
_cell_length_c                   17.1255(8)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.61
_cell_volume                     2111.14(17)
_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 0.996
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.664
_diffrn_reflns_theta_min         1.308
_exptl_absorpt_coefficient_mu    6.761
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0334 after correction.
The Ratio of minimum to maximum transmission is 0.7140.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+1.6422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11810
_reflns_number_total             13013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08205b2.cif
_cod_data_source_block           mo_mw540_0m_a
_cod_depositor_comments
'Adding full bibliography for 1574079--1574083.cif.'
_cod_database_code               1574079
_shelx_shelxl_version_number     2018/3
_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), C15(H15), C10(H10), C33(H33), C16(H16), C49(H49), C22(H22), C35(H35),
 C17(H17), C5(H5), C18(H18), C25(H25), C14(H14), C2(H2), C31(H31), C52(H52),
 C23(H23), C36(H36), C42(H42), C7(H7), C48(H48), C43(H43), C34(H34), C4(H4),
 C50(H50), C41(H41), C51(H51), C30(H30), C26(H26), C28(H28), C29(H29), C3(H3),
 C40(H40), C24(H24), C44(H44), C8(H8)
;
_shelx_res_checksum              32489
_olex2_submission_special_instructions 'No special instructions were received'