Spin dynamics and long phase-memory times in structurally distinct non-oxido vanadium(IV) complexes with rigid ligand frameworks relevant to molecular qubits
Akintola, Oluseun; Lima, Sudhir; Seifert, Michael; Kintzel, Benjamin; Görls, Helmar; Dinda, Rupam; Plass, Winfried; Dalton Transactions  (2026) –; doi:10.1039/D5DT02909K

data_7720641
_publ_section_title
;
 Spin dynamics and long phase-memory times in structurally distinct
 non-oxido vanadium(IV) complexes with rigid ligand frameworks relevant to
 molecular qubits.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5541
_journal_page_last               5552
_journal_paper_doi               10.1039/d5dt02909k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C38 H28 N4 O8 V, 3(C2 H3 N)'
_chemical_formula_sum            'C44 H37 N7 O8 V'
_chemical_formula_weight         842.74
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.611(2)
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_cell_angle_gamma                96.243(2)
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_cell_length_b                   13.1077(5)
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_cell_measurement_temperature    133(2)
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_cell_measurement_theta_min      1.733
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_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23321
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+4.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             9280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02909k2.cif
_cod_data_source_block           FO7467_2
_cod_depositor_comments
'Adding full bibliography for 7720640--7720641.cif.'
_cod_original_cell_volume        2046.31(13)
_cod_database_code               7720641
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              92127