Quantum Coherence Enhancement Through Control of Metal-Ligand Covalency: Modulating Spin-Orbit coupling in Isostructural Molecular Qubits
Ghosh, Subrata; Oyala, Paul; Fizer, Maksym; Dergachev, Vsevolod D.; Varganov, Sergey A.; Frank, Natia; Chemical Science  (2026) –; doi:10.1039/D5SC09844K

data_1576984
_publ_section_title
;
 Quantum coherence enhancement through control of metal-ligand covalency:
 modulating spin-orbit coupling in isostructural molecular qubits.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10029
_journal_page_last               10046
_journal_paper_doi               10.1039/d5sc09844k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C34 H40 Co N6, 2(B F4)'
_chemical_formula_sum            'C34 H40 B2 Co F8 N6'
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_space_group_crystal_system      monoclinic
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
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2024-01-26 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+0.7484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09844k2.cif
_cod_data_source_block           Complex_1_Co_296K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576984--1576986.cif.
;
_cod_database_code               1576984
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_shelx_estimated_absorpt_t_max   0.84
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F4(0.5) F5(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              346
_olex2_submission_special_instructions 'No special instructions were received'