Magnetic superexchange switching by the transformation of a trigonal bipyramid into a square pyramid in a Cu(II)-nitroxide complex.
Maryunina, Kseniya; Yamaguchi, Koyo; Inoue, Katsuya; Samsonenko, Arkady; Veber, Sergey; Smirnova, Kristina; Bogomyakov, Artem; Letyagin, Gleb; Romanenko, Galina; Morozov, Vitaly; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15176–15187; doi:10.1039/d5dt01274k

data_1575709
_publ_section_title
;
 Magnetic superexchange switching by the transformation of a trigonal
 bipyramid into a square pyramid in a Cu(II)-nitroxide complex.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15176
_journal_page_last               15187
_journal_paper_doi               10.1039/d5dt01274k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C32 H20 Cu2 F24 N3 O9'
_chemical_formula_weight         1173.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.5830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6218(5)
_cell_length_b                   16.8892(4)
_cell_length_c                   15.4010(4)
_cell_measurement_reflns_used    7942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      2.39
_cell_volume                     4438.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.6025
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5769
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2492
_reflns_number_total             5769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01274k2.cif
_cod_data_source_block           c2c296s
_cod_depositor_comments
'Adding full bibliography for 1575703--1575709.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575709
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              82350