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_7064111
_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         'C20 H28 Cu4 N24 O8'
_chemical_formula_sum            'C20 H28 Cu4 N24 O8'
_chemical_formula_weight         986.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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.
;
_cell_angle_alpha                107.43(2)
_cell_angle_beta                 104.455(2)
_cell_angle_gamma                93.150(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3413(3)
_cell_length_b                   8.5591(3)
_cell_length_c                   12.6987(4)
_cell_measurement_reflns_used    20272
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.6050
_cell_measurement_theta_min      3.7150
_cell_volume                     829.30(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19085
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (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            black
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0324P)^2^+2.5968P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2917
_reflns_number_total             2983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d5nj03321g2.cif
_cod_data_source_block           S1
_cod_depositor_comments
'Adding full bibliography for 7064111--7064113.cif.'
_cod_database_code               7064111
_shelx_res_checksum              3037