Phenoxido-bridged open-cubane [Cu<sub>4</sub>(μ<sub>3</sub>-OH)<sub>2</sub>] and stepped-cubane [Cu<sub>4</sub>(μ<sub>3</sub>-OMe)<sub>2</sub>] complexes from a semicarbazone Schiff base: synthesis, anion-coordination-tunable structures, biomimicking functions, DNA binding, magnetic behavior and theoretical support.
Manna, Anupama; Ansari, Mohammad Fawad; Arjmand, Farukh; Jagličić, Zvonko; Herchel, Radovan; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3750–3767; doi:10.1039/d5dt03005f

data_7720043
_publ_section_title
;
 Phenoxido-bridged open-cubane
 [Cu<sub>4</sub>(&#x3bc;<sub>3</sub>-OH)<sub>2</sub>] and stepped-cubane
 [Cu<sub>4</sub>(&#x3bc;<sub>3</sub>-OMe)<sub>2</sub>] complexes from a
 semicarbazone Schiff base: synthesis, anion-coordination-tunable
 structures, biomimicking functions, DNA binding, magnetic behavior and
 theoretical support.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3750
_journal_page_last               3767
_journal_paper_doi               10.1039/d5dt03005f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C12 H16 Cu2 N7 O7, N O3, H2 O'
_chemical_formula_sum            'C12 H18 Cu2 N8 O11'
_chemical_formula_weight         577.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.22(3)
_cell_angle_beta                 79.67(3)
_cell_angle_gamma                66.51(3)
_cell_formula_units_Z            2
_cell_length_a                   8.185(4)
_cell_length_b                   10.141(4)
_cell_length_c                   13.801(7)
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    303
_cell_measurement_theta_max      25.088
_cell_measurement_theta_min      2.776
_cell_volume                     1033.5(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.9726
_diffrn_measured_fraction_theta_max 0.9726
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12128
_diffrn_reflns_theta_full        25.1218
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.7500.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.8553
_exptl_crystal_description       block
_exptl_crystal_F_000             585.6554
_refine_diff_density_max         1.8407
_refine_diff_density_min         -1.5501
_refine_diff_density_rms         0.4184
_refine_ls_d_res_high            0.8371
_refine_ls_d_res_low             7.3691
_refine_ls_goodness_of_fit_ref   1.0860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0860
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+3.6707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2359
_reflns_number_total             3590
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt03005f2.cif
_cod_data_source_block           Anupama_0m_a
_cod_depositor_comments
'Adding full bibliography for 7720043--7720044.cif.'
_cod_database_code               7720043
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C8(H8), C7(H7), C10(H10), C3(H3)
2.c X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N3(H3a,H3b)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'