Deconvoluting capping ligand influence on photophysical properties in tetrathiafulvalene-based diradicaloids.
Lopez, Nathan E.; McNamara, Lauren E.; Anferov, Sophie W.; Anderson, John S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 908–914; doi:10.1039/d4dt03305a

data_7717736
_publ_section_title
;
 Deconvoluting capping ligand influence on photophysical properties in
 tetrathiafulvalene-based diradicaloids.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              908
_journal_page_last               914
_journal_paper_doi               10.1039/d4dt03305a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C78 H60 O12 P4 Pt2 S8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C142 H84 B2 F48 O12 P4 Pt2 S8'
_chemical_formula_weight         3686.25
_chemical_name_common            '[((P(OPh3)2)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic
'(\m-2-[4,5-bis(sulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dithiolato diradical dication)-bis[(triphenylphosphite)]-di-platinum(ii) bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]borate)'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.819(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3397(12)
_cell_length_b                   24.6986(18)
_cell_length_c                   18.9907(14)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.30
_cell_volume                     7258.3(9)
_computing_cell_refinement       'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_data_collection       'APEX4 v.2022.10-0 (Bruker AXS LLC., 2022)'
_computing_data_reduction        'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            111620
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.721
_diffrn_reflns_theta_max         24.721
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       needle
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.046
_refine_diff_density_max         4.299
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1255P)^2^+65.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7652
_reflns_number_total             12350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03305a2.cif
_cod_data_source_block           1866_nel_anderson1
_cod_depositor_comments
'Adding full bibliography for 7717733--7717738.cif.'
_cod_original_cell_volume        7258.2(9)
_cod_database_code               7717736
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Restrained distances
 F9-C51 \\sim F8-C51 \\sim F7-C51 \\sim F10-C54 \\sim F12-C54 \\sim F11-C54
\\sim F5-C46 \\sim F4-C46 \\sim F6-
 C46 \\sim F3-C43 \\sim F1-C43 \\sim F2-C43 \\sim F20-C67 \\sim F21-C67 \\sim
F19-C67 \\sim F22-C70 \\sim F23-
 C70 \\sim F24-C70 \\sim F15-C59 \\sim F14-C59 \\sim F13-C59 \\sim F18-C62
\\sim F16-C62 \\sim F17-C62
 with sigma of 0.005
 C43-C42 \\sim C67-C66 \\sim C46-C45 \\sim C54-C53 \\sim C51-C50 \\sim C59-C58
\\sim C62-C61 \\sim C70-C69
 with sigma of 0.005
 C71-C64 \\sim C71-C69 \\sim C69-C68 \\sim C68-C66 \\sim C66-C65 \\sim C65-C64
\\sim C55-C48 \\sim C55-C53
 \\sim C53-C52 \\sim C52-C50 \\sim C50-C49 \\sim C49-C48 \\sim C47-C40 \\sim
C47-C45 \\sim C45-C44 \\sim C44-
 C42 \\sim C42-C41 \\sim C41-C40 \\sim C58-C57 \\sim C60-C58 \\sim C61-C60
\\sim C63-C61 \\sim C63-C56 ~
 C57-C56
 with sigma of 0.005
 F13-C59 \\sim F13A-C59
 with sigma of 0.02
 F14-C59 \\sim F14A-C59
 with sigma of 0.02
 F4-C46 \\sim F4A-C46
 with sigma of 0.02
 F5-C46 \\sim F5A-C46
 with sigma of 0.02
 F6-C46 \\sim F6A-C46
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C65) = Uanis(C41) = Uanis(C47) = Uanis(C63) = Uanis(C57) =
Uanis(C55) = Uanis(C49)
Uanis(F13A) = Uanis(F13) = Uanis(F14A) = Uanis(F14) = Uanis(F25) = Uanis(F2) =
Uanis(F3) = Uanis(F26) = Uanis(F4A) = Uanis(F5A) = Uanis(F6) = Uanis(F6A) =
Uanis(F4) = Uanis(F5) = Uanis(F1) = Uanis(F17) = Uanis(F15)
3. Others
 Sof(F14A)=Sof(F13A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Fixed Sof: F2(0.5) F3(0.5) F25(0.5) F26(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C44(H44),
  C47(H47), C49(H49), C52(H52), C55(H55), C57(H57), C60(H60), C63(H63),
 C65(H65), C68(H68), C71(H71), C18A(H18A)
;
_shelx_res_checksum              70742
_olex2_submission_special_instructions 'No special instructions were received'