Tautomeric effect of hydrazone Schiff bases in tetranuclear Cu(ii) complexes: magnetism and catalytic activity towards mild hydrocarboxylation of alkanes.
Sutradhar, Manas; Kirillova, Marina V.; Guedes da Silva, M Fátima C; Liu, Cai-Ming; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16578–16587; doi:10.1039/c3dt52453a

data_7024005
_publ_section_title
;
 Tautomeric effect of hydrazone Schiff bases in tetranuclear Cu(ii)
 complexes: magnetism and catalytic activity towards mild
 hydrocarboxylation of alkanes.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16578
_journal_page_last               16587
_journal_paper_doi               10.1039/c3dt52453a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H44 Cu4 N8 O12, 4(N O3), 2(H2 O)'
_chemical_formula_sum            'C56 H48 Cu4 N12 O26'
_chemical_formula_weight         1559.22
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.909(2)
_cell_angle_beta                 90.993(3)
_cell_angle_gamma                95.943(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0456(7)
_cell_length_b                   23.9461(13)
_cell_length_c                   24.6163(13)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.53
_cell_volume                     6991.5(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82917
_diffrn_reflns_theta_full        24.59
_diffrn_reflns_theta_max         24.59
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1765
_refine_ls_number_reflns         23078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.890
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                16530
_reflns_number_total             23078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52453a.txt
_cod_data_source_block           Compound3
_cod_original_formula_sum        C56H48Cu4N12O26
_cod_database_code               7024005