Unravelling strong temperature-dependence of <i>J</i><sub>HD</sub> in transition metal hydrides: solvation and non-covalent interactions <i>versus</i> temperature-elastic H-H bonds.
Polukeev, Alexey V.; Capelli, Silvia C.; Wendt, Ola F.; Chemical science 14 (2023) 12308–12320; doi:10.1039/d3sc04197b

data_1570122
_publ_section_title
;
 Unravelling strong temperature-dependence of <i>J</i><sub>HD</sub> in
 transition metal hydrides: solvation and non-covalent interactions
 <i>versus</i> temperature-elastic H-H bonds.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12308
_journal_page_last               12320
_journal_paper_doi               10.1039/d3sc04197b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H43 F5 I1 Ir1 O4 P2'
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Air-sensitive,Moisture-sensitive,Oxygen-sensitive
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_audit_update_record
;
2023-04-19 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
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_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                7098
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_cod_data_source_file            d3sc04197b2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 1570117--1570122.cif.
;
_cod_original_formula_sum        'C30 H41 F5 I1 Ir1 O4 P2'
_cod_database_code               1570122