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_7718386
_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         'C11 H14 Cl Cu N4, O4 Cl'
_chemical_formula_sum            'C11 H14 Cl2 Cu N4 O4'
_chemical_formula_weight         400.70
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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)
(compiled Aug 13 2014,18:06:01)
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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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_diffrn_measurement_method
;
'90 images, \D\F 2.5\% '
;
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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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,
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;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_recrystallization_method
'diffusion of diethyl ether in a methanol solution of the compound'
_exptl_crystal_size_max          0.40
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_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+1.0850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2760
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03424d2.cif
_cod_data_source_block           ms_ugd_02-101
_cod_depositor_comments
'Adding full bibliography for 7718380--7718387.cif.'
_cod_original_cell_volume        1498.09(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718386
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              51198
_shelx_hkl_checksum              29141