Homo- and heterobinuclear Cu(2+) and Zn(2+) complexes of abiotic cyclic hexaazapyridinocyclophanes as SOD mimics.
Belda, Raquel; Blasco, Salvador; Verdejo, Begoña; Jiménez, Hermas R; Doménech-Carbó, Antonio; Soriano, Conxa; Latorre, Julio; Terencio, Carmen; García-España, Enrique; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11194–11204; doi:10.1039/c3dt51012c

data_7021718
_publ_section_title
;
 Homo- and heterobinuclear Cu(2+) and Zn(2+) complexes of abiotic cyclic
 hexaazapyridinocyclophanes as SOD mimics.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11194
_journal_page_last               11204
_journal_paper_doi               10.1039/c3dt51012c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H47 Cl Cu N7 O5, 5(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C21 H53 Cl6 Cu N7 O28'
_chemical_formula_weight         1127.94
_chemical_name_common            '[CuH4(py33233)]'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc -2c'
_symmetry_space_group_name_H-M   'P c 21 b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4130(2)
_cell_length_b                   18.1930(5)
_cell_length_c                   28.4910(9)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.722
_cell_measurement_theta_min      0.998
_cell_volume                     4360.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Microsoft Office 2007'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15366
_diffrn_reflns_theta_full        22.78
_diffrn_reflns_theta_max         22.78
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+5.4760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4496
_reflns_number_total             5746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51012c.txt
_cod_data_source_block           45pycu
_cod_database_code               7021718