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_7720044
_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         'C22 H32 Cu4 N12 O10, 4(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C22 H38 Cl4 Cu4 N12 O29'
_chemical_formula_weight         1330.60
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-24
_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                90
_cell_angle_beta                 117.783(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9537(14)
_cell_length_b                   25.080(2)
_cell_length_c                   14.9365(14)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    303
_cell_measurement_theta_max      24.966
_cell_measurement_theta_min      2.851
_cell_volume                     4624.6(8)
_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      303.0
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38566
_diffrn_reflns_theta_full        25.0112
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8331.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.9110
_exptl_crystal_description       block
_exptl_crystal_F_000             2689.2867
_refine_diff_density_max         0.9362
_refine_diff_density_min         -0.8579
_refine_diff_density_rms         0.1031
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             7.4530
_refine_ls_goodness_of_fit_ref   1.1154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1154
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0901
_refine_ls_shift/su_mean         0.0182
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+9.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -16
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -8
_reflns_number_gt                6611
_reflns_number_total             8137
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt03005f2.cif
_cod_data_source_block           Anupama_0m_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7720043--7720044.cif.'
_cod_original_cell_volume        4624.5(8)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7720044
_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), O2W(H2Wa,H2Wb,O3W,H3Wa,H3Wb)
2.b Rotating group:
 O7(H7a,H7b), O8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 N11(H11), N2(H2), N5(H5), N8(H8), C9(H9a), C19(H19), C8(H8c), C3(H3),
 C20(H20), C18(H18), C7(H7), C14(H14)
2.d X=CH2 refined with riding coordinates:
 N12(H12a,H12b), N6(H6a,H6b), N3(H3a,H3b), N9(H9b,H9c)
2.e Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C12(H12c,H12d,H12e)
;
_olex2_submission_special_instructions 'No special instructions were received'