Cu(ii) and Ni(ii) complexes with dipyridine-containing macrocyclic polyamines with different binding unitsElectronic supplementary information (ESI) available: selected bond lengths [Å] and angles [°] for [CuL1](ClO4)2 (Table S1) and for [NiL1](ClO4)2 (Table S2); absorption spectra of L2 in the presence of Cu(ii) (1 ∶ 1 molar ratio) at different pH values (Fig. S1). See http://www.rsc.org/suppdata/dt/b2/b211904h/
Anda, Carmen; Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Fornasari, Patrizia; Giorgi, Claudia; Valtancoli, Barbara; Lodeiro, Carlos; Jorge Parola, A.; Pina, Fernando; Dalton Transactions  (2003) 1299–; doi:10.1039/b211904h

data_7012542
_publ_section_title
;
 Cu(ii) and Ni(ii) complexes with dipyridine-containing macrocyclic
 polyamines with different binding unitsElectronic supplementary
 information (ESI) available: selected bond lengths [\%A] and angles
 [\%] for [CuL1](ClO4)2 (Table S1) and for [NiL1](ClO4)2 (Table S2);
 absorption spectra of L2 in the presence of Cu(ii) (1 &#x2236; 1 molar
 ratio) at different pH values (Fig. S1). See
 http://www.rsc.org/suppdata/dt/b2/b211904h/
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1299
_journal_paper_doi               10.1039/b211904h
_journal_year                    2003
_chemical_formula_moiety
;
(C20 H31 N7 Cu 2+)2, (Cl O4 -1)4
;
_chemical_formula_sum            'C20 H31 Cl2 Cu N7 O8'
_chemical_formula_weight         631.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.245(5)
_cell_length_b                   18.438(7)
_cell_length_c                   20.233(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     5212(3)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.2099
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                2775
_reflns_number_total             6361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211904h.txt
_cod_data_source_block           '[CuL1](ClO4)2'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7012542