Magnetic superexchange couplings in doubly bis(2-pyridyl)pyrazolato-bridged dinuclear copper(ii) complexes
Kawano, Miku; Wu, Ying-Ying; Li, Zhao-Yang; Mishima, Akio; Kawata, Satoshi; Ishikawa, Ryuta; New Journal of Chemistry 49 (2025) 15691–15699; doi:10.1039/D5NJ02006A

data_7063963
_publ_section_title
;
 Magnetic superexchange couplings in doubly
 bis(2-pyridyl)pyrazolato-bridged dinuclear copper(ii) complexes
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15691
_journal_page_last               15699
_journal_paper_doi               10.1039/D5NJ02006A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C26 H19 Cl1.50 Cu2 N8 O0.50), Cl, 6(2H O)'
_chemical_formula_sum            'C52 H50 Cl4 Cu4 N16 O7'
_chemical_formula_weight         1407.07
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-04-18 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.720(3)
_cell_angle_beta                 91.193(2)
_cell_angle_gamma                97.120(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0508(3)
_cell_length_b                   11.1737(5)
_cell_length_c                   12.3818(3)
_cell_measurement_reflns_used    8551
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      1.85
_cell_volume                     1344.28(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23052
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.590
_diffrn_reflns_theta_min         1.885
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0426P)^2^+1.5019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6602
_reflns_number_total             7726
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d5nj02006a2.cif
_cod_data_source_block           SynCu2bpypzCl2
_cod_depositor_comments          'Adding full bibliography for 7063963.cif.'
_cod_database_code               7063963
_shelx_res_checksum              66576