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_7718384
_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         'C9 H13 Cl Cu N5, Cl O4'
_chemical_formula_sum            'C9 H13 Cl2 Cu N5 O4'
_chemical_formula_weight         389.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
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_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3467(8)
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_cell_length_c                   13.4662(12)
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_cell_measurement_theta_max      26.1890
_cell_measurement_theta_min      3.3830
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_computing_cell_refinement
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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)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'57 images, \D\F 2.5\% '
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            7905
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         3.411
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85609
_exptl_absorpt_correction_type   multi-scan
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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            'pale blue'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_recrystallization_method
'diffusion of diethyl ether in a methanol solution of the compound'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0894P)^2^+0.8701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                2327
_reflns_number_total             2959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03424d2.cif
_cod_data_source_block           ms_ugd-04-061
_cod_depositor_comments
'Adding full bibliography for 7718380--7718387.cif.'
_cod_database_code               7718384
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              94667
_shelx_hkl_checksum              30614