Influence of imidazole functionalization on the properties of small molecule models of the LPMO active site.
Gilbert, Ugo; Mu, Xiao; Lam, Yan Yu Sarah; De Leener, Gaël; Schoenauen, Martin; Bottin, Maëlle; Robeyns, Koen; Luhmer, Michel; Robiette, Raphaël; Singleton, Michael L.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6174–6187; doi:10.1039/d4dt03424d

data_7718381
_publ_section_title
;
 Influence of imidazole functionalization on the properties of small
 molecule models of the LPMO active site.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6174
_journal_page_last               6187
_journal_paper_doi               10.1039/d4dt03424d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C20 H26 Cl2 Cu2 N10, 2(Cl O4)'
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;
2024-07-10 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
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;
'200 images, \D\F 2.0\% '
'45 images, \D\F 2.0\% (2nd orientation)'
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
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_exptl_crystal_description       plate
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'diffusion of diethyl ether in a methanol solution of the compound'
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_refine_ls_R_factor_all          0.0418
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_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^)+(0.0466P)^2^+0.5033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2745
_reflns_number_total             2986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03424d2.cif
_cod_data_source_block           ms_ugoS2
_cod_depositor_comments
'Adding full bibliography for 7718380--7718387.cif.'
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