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_7718385
_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 H30 Cl2 Cu2 N10, 2(Cl O4)'
_chemical_formula_sum            'C20 H30 Cl4 Cu2 N10 O8'
_chemical_formula_weight         807.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                80.624(17)
_cell_angle_beta                 73.129(16)
_cell_angle_gamma                69.64(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5005(15)
_cell_length_b                   8.931(2)
_cell_length_c                   12.916(2)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.0990
_cell_measurement_theta_min      2.8300
_cell_volume                     774.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
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 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'60 images, \D\F 3.0\% '
'60 images, \D\F 3.0\% (2nd orientation)'
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10998
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.203
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_recrystallization_method
'diffusion of diethyl ether in a methanol solution of the compound'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0601P)^2^+0.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2696
_reflns_number_total             3043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03424d2.cif
_cod_data_source_block           ms_ug84
_cod_depositor_comments
'Adding full bibliography for 7718380--7718387.cif.'
_cod_database_code               7718385
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45608
_shelx_hkl_checksum              2067