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_7720640
_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 O6 V'
_chemical_formula_sum            'C38 H28 N4 O6 V'
_chemical_formula_weight         687.58
_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     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                63.995(2)
_cell_angle_beta                 75.645(2)
_cell_angle_gamma                87.926(2)
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_cell_length_b                   17.5602(6)
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_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)'
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_diffrn_ambient_temperature      133(2)
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_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0430
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_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_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            red-brown
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+7.6774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11187
_reflns_number_total             14323
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7720640--7720641.cif.'
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_shelx_estimated_absorpt_t_min   0.970
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