Solvent-controlled solid-state phase transitions of a heterospin Cu(II) complex with imidazolyl-substituted nitronyl nitroxide.
Smirnova, Kristina A.; Golomolzina, Irina V.; Romanenko, Galina V.; Fokin, Sergey V.; Tolstikov, Svyatoslav E.; Letyagin, Gleb A.; Chernavin, Platon A.; Bogomyakov, Artem S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13119–13128; doi:10.1039/d4dt01861c

data_7716621
_publ_section_title
;
 Solvent-controlled solid-state phase transitions of a heterospin Cu(II)
 complex with imidazolyl-substituted nitronyl nitroxide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13119
_journal_page_last               13128
_journal_paper_doi               10.1039/d4dt01861c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C23 H23 Cu F12 N4 O6'
_chemical_formula_weight         742.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.5985(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   21.3202(6)
_cell_length_c                   13.1871(3)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.37
_cell_measurement_theta_min      4.05
_cell_volume                     3141.65(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_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  0.0839
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.935
_diffrn_reflns_theta_min         4.053
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.5480
_exptl_absorpt_correction_T_min  0.3681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
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_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.320
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3372
_reflns_number_total             5612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01861c2.cif
_cod_data_source_block           f523x1s
_cod_depositor_comments
'Adding full bibliography for 7716620--7716632.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716621
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              86185
_shelx_hkl_checksum              11167