Cationic-anionic complexes of Cu(II) and Co(II) with <i>N</i>-scorpionate ligand - structure, spectroscopy, and catecholase activity.
Zienkiewicz-Machnik, Małgorzata; Luboradzki, Roman; Mech-Piskorz, Justyna; Angulo, Gonzalo; Nogala, Wojciech; Ratajczyk, Tomasz; Aleshkevych, Pavlo; Kubas, Adam; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5268–5285; doi:10.1039/d4dt03478c

data_7718172
_publ_section_title
;
 Cationic-anionic complexes of Cu(II) and Co(II) with <i>N</i>-scorpionate
 ligand - structure, spectroscopy, and catecholase activity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5268
_journal_page_last               5285
_journal_paper_doi               10.1039/d4dt03478c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C18 H27 Cl3 Cu1.5 N7'
_chemical_formula_weight         543.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.057(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5359(2)
_cell_length_b                   11.7557(2)
_cell_length_c                   29.3343(5)
_cell_measurement_reflns_used    23465
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.8660
_cell_measurement_theta_min      2.3100
_cell_volume                     4581.14(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            54406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.133
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0292P)^2^+9.2715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5642
_reflns_number_total             6426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03478c2.cif
_cod_data_source_block           mzm1_02
_cod_depositor_comments
'Adding full bibliography for 7718172--7718173.cif.'
_cod_original_formula_sum        'C18 H27 Cl3 Cu1.50 N7'
_cod_database_code               7718172
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              967