Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted nitronyl nitroxides: peculiarities of structure and magnetic properties
Tolstikov, Svyatoslav E.; Kolesnikov, Andrey E.; Smirnova, Kristina A.; Letyagin, Gleb A.; Bogomyakov, Artem S.; Romanenko, Galina V.; Ovcharenko, Victor I.; New Journal of Chemistry 49 (2025) 7655–7660; doi:10.1039/D5NJ00967G

data_7063755
_publ_section_title
;
 Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted
 nitronyl nitroxides: peculiarities of structure and magnetic properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7655
_journal_page_last               7660
_journal_paper_doi               10.1039/D5NJ00967G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C22 H17 Br Cu F12 N3 O6'
_chemical_formula_weight         790.83
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2bjcmw
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.670(3)
_cell_angle_beta                 105.300(3)
_cell_angle_gamma                113.986(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.1739(7)
_cell_length_c                   15.2180(9)
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.54
_cell_measurement_theta_min      3.08
_cell_volume                     1449.21(16)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
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_diffrn_reflns_theta_max         67.821
_diffrn_reflns_theta_min         3.082
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.26
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_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0680P)^2^+5.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4568
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           0453
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_database_code               7063755
_shelx_shelxl_version_number     2018/3
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_shelx_hkl_checksum              4099