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_7717737
_publ_section_title
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 Deconvoluting capping ligand influence on photophysical properties in
 tetrathiafulvalene-based diradicaloids.
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_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         'C26 H32 Pt2 S8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C90 H56 B2 F48 Pt2 S8'
_chemical_formula_weight         2717.62
_chemical_name_common            '[((1,5-Me2COD)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[(1,5-dimethylcycloocta-1,5-diene)]-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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 103.9420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4282(8)
_cell_length_b                   15.2001(9)
_cell_length_c                   24.6605(15)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.42
_cell_volume                     4885.2(5)
_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  (Sheldrick, 2008)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            197867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.535
_diffrn_reflns_theta_min         1.951
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.9279.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.082
_refine_diff_density_max         3.108
_refine_diff_density_min         -2.708
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0691
_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^)+87.5815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10354
_reflns_number_total             12392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03305a2.cif
_cod_data_source_block           1884_lem_anderson1
_cod_depositor_comments
'Adding full bibliography for 7717733--7717738.cif.'
_cod_database_code               7717737
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Restrained distances
 F16-C36 \\sim F16A-C36
 with sigma of 0.02
 F17-C36 \\sim F17A-C36
 with sigma of 0.02
 F18-C36 \\sim F18A-C36
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F18A) = Uanis(F18) = Uanis(F17) = Uanis(F17A) = Uanis(F16)
3. Others
 Fixed Sof: F16(0.5) F17(0.5) F18(0.5) F18A(0.5) F16A(0.5) F17A(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C23(H23), C26(H26), C29(H29), C31(H31),
 C34(H34), C37(H37), C39(H39), C42(H42), C45(H45)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 358\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
2[CH2Cl2] per formula unit 
which account for 168 electrons 
per unit cell.
;
_shelx_res_checksum              60782
_shelx_fab_checksum              86520
_olex2_submission_special_instructions 'No special instructions were received'