Specific features of the spin density distribution and magnetic properties in a series of pyrazolyl-substituted nitronyl nitroxides: a magnetochemical and quantum chemical study
Letyagin, Gleb; Chernavin, Platon A.; Maryunina, Kseniya; Tolstikov, Svyatoslav E.; Tretyakov, Evgeny V.; Romanenko, Galina; Bogomyakov, Artem; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP01102G

data_7250361
_publ_section_title
;
 Specific features of the spin density distribution and magnetic
 properties in a series of pyrazolyl-substituted nitronyl nitroxides: a
 magnetochemical and quantum chemical study
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP01102G
_journal_year                    2025
_chemical_formula_sum            'C12 H18 Br N4 O2'
_chemical_formula_weight         330.21
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                62.947(6)
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_cell_angle_gamma                89.549(5)
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_cell_length_b                   11.1141(9)
_cell_length_c                   11.5261(9)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      3.39
_cell_volume                     711.10(11)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.1039
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
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_diffrn_reflns_theta_max         28.051
_diffrn_reflns_theta_min         2.049
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.6044
_exptl_absorpt_correction_T_min  0.4035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.28
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.412
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_refine_ls_extinction_coef       0.0099(19)
_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   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1814
_reflns_number_total             3433
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           957xs
_cod_original_cell_volume        711.10(10)
_cod_database_code               7250361
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              34252