Antiferromagnetic cyclic tetrameric copper(ii) complex and 8-azaxanthine derived from 1,3-dimethyl-5-(5′-methyl-3′-isoxazolyl-azo)-6-aminouracil: structures, non-covalent interactions and magnetism
Das, Nishan; Nandi, Nishithendu Bikash; Kłak, Julia; Sieroń, Lesław; Novikov, Alexander S.; Maniukiewicz, Waldemar; Misra, Tarun Kumar; New Journal of Chemistry 49 (2025) 20024–20038; doi:10.1039/D5NJ03321G

data_7064113
_publ_section_title
;
 Antiferromagnetic cyclic tetrameric copper(ii) complex and 8-azaxanthine
 derived from
 1,3-dimethyl-5-(5&#x2032;-methyl-3&#x2032;-isoxazolyl-azo)-6-aminouracil:
 structures, non-covalent interactions and magnetism
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20024
_journal_page_last               20038
_journal_paper_doi               10.1039/D5NJ03321G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C10 H10 N6 O3'
_chemical_formula_sum            'C10 H10 N6 O3'
_chemical_formula_weight         262.24
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-04-21 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
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_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0096
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_diffrn_reflns_limit_l_min       -8
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0500P)^2^+0.4836P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1965
_reflns_number_total             1994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d5nj03321g2.cif
_cod_data_source_block           S3
_cod_depositor_comments
'Adding full bibliography for 7064111--7064113.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064113
_shelx_res_checksum              93919