# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jing-Min Shi'
_publ_contact_author_email       SHIJINGMIN1955@YAHOO.COM.CN

_publ_section_title              
;
The Magnetic Study of a Binuclear Cu(II) Complex with
??? Stacking Interaction
;
loop_
_publ_author_name
'Jing-Min Shi.'
'Peng Cheng.'
'Chao Hou.'
'Lian-Dong Lou.'
'Wei Shi.'
;
You-Min Sun
;

# Attachment '60710am.cif'

data_60710am
_database_code_depnum_ccdc_archive 'CCDC 614497'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Cu2 N4 O10'
_chemical_formula_sum            'C24 H24 Cu2 N4 O10'
_chemical_formula_weight         655.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.431(9)
_cell_length_b                   10.648(5)
_cell_length_c                   14.296(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.574(8)
_cell_angle_gamma                90.00
_cell_volume                     2487(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1660
_cell_measurement_theta_min      2.4375
_cell_measurement_theta_max      24.063

_exptl_crystal_description       cuboid
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6651
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2437
_reflns_number_gt                1875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2437
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.09995(19) 0.9983(3) 0.1644(3) 0.0365(8) Uani 1 1 d . . .
C2 C -0.1476(2) 1.1167(3) 0.1182(3) 0.0471(9) Uani 1 1 d . . .
H10B H -0.1868 1.1286 0.1441 0.071 Uiso 1 1 calc R . .
H8C H -0.1756 1.1101 0.0427 0.071 Uiso 1 1 calc R . .
H9D H -0.1108 1.1869 0.1385 0.071 Uiso 1 1 calc R . .
C3 C -0.1204(2) 0.6719(3) 0.0462(3) 0.0432(9) Uani 1 1 d . . .
H7 H -0.1484 0.7479 0.0322 0.052 Uiso 1 1 calc R . .
C4 C -0.1630(2) 0.5644(3) 0.0018(3) 0.0490(10) Uani 1 1 d . . .
H6 H -0.2191 0.5671 -0.0424 0.059 Uiso 1 1 calc R . .
C5 C -0.1218(2) 0.4530(3) 0.0233(3) 0.0476(9) Uani 1 1 d . . .
H5 H -0.1505 0.3795 -0.0062 0.057 Uiso 1 1 calc R . .
C6 C -0.0369(2) 0.4469(3) 0.0890(3) 0.0377(8) Uani 1 1 d . . .
C7 C 0.0039(2) 0.5616(3) 0.1328(2) 0.0311(7) Uani 1 1 d . . .
C8 C 0.0925(2) 0.5797(3) 0.2006(2) 0.0336(8) Uani 1 1 d . . .
C9 C 0.1939(2) 0.7353(3) 0.2701(3) 0.0465(9) Uani 1 1 d . . .
H1A H 0.2076 0.8201 0.2783 0.056 Uiso 1 1 calc R . .
C10 C 0.2558(2) 0.6478(4) 0.3134(3) 0.0532(10) Uani 1 1 d . . .
H2A H 0.3103 0.6726 0.3484 0.064 Uiso 1 1 calc R . .
C11 C 0.2349(2) 0.5246(4) 0.3036(3) 0.0530(10) Uani 1 1 d . . .
H3A H 0.2757 0.4644 0.3346 0.064 Uiso 1 1 calc R . .
C12 C 0.1535(2) 0.4863(3) 0.2479(3) 0.0441(9) Uani 1 1 d . . .
Cu1 Cu 0.02479(3) 0.82570(3) 0.16310(3) 0.03662(18) Uani 1 1 d . . .
N1 N -0.03948(17) 0.6709(2) 0.1093(2) 0.0329(6) Uani 1 1 d . . .
N2 N 0.11523(16) 0.7030(2) 0.2170(2) 0.0354(6) Uani 1 1 d . . .
O1 O 0.00077(16) 0.3395(2) 0.1060(2) 0.0567(7) Uani 1 1 d . . .
O2 O 0.13824(17) 0.3651(2) 0.2430(3) 0.0693(9) Uani 1 1 d . . .
H4 H 0.0915 0.3515 0.1967 0.104 Uiso 1 1 calc R . .
O3 O 0.04011(18) 0.8658(2) 0.02065(19) 0.0630(8) Uani 1 1 d . . .
H11 H 0.0298 0.8042 -0.0210 0.094 Uiso 1 1 d R . .
H12 H 0.0433 0.9302 -0.0112 0.094 Uiso 1 1 d R . .
O4 O 0.09284(15) 0.9638(2) 0.2481(2) 0.0496(7) Uani 1 1 d . . .
O5 O -0.06932(16) 0.9435(2) 0.11258(19) 0.0482(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0433(19) 0.0188(15) 0.053(2) -0.0010(15) 0.0266(17) -0.0019(14)
C2 0.061(2) 0.0308(19) 0.057(2) 0.0088(17) 0.0339(19) 0.0103(17)
C3 0.058(2) 0.0324(19) 0.044(2) 0.0039(16) 0.0278(19) 0.0046(16)
C4 0.049(2) 0.048(2) 0.047(2) -0.0009(18) 0.0190(18) -0.0058(17)
C5 0.065(3) 0.0334(19) 0.046(2) -0.0077(17) 0.027(2) -0.0114(17)
C6 0.060(2) 0.0260(17) 0.0388(19) -0.0027(14) 0.0328(18) -0.0037(15)
C7 0.054(2) 0.0203(15) 0.0313(16) -0.0008(13) 0.0306(16) -0.0002(14)
C8 0.055(2) 0.0240(16) 0.0337(18) 0.0000(13) 0.0303(17) 0.0010(14)
C9 0.056(2) 0.038(2) 0.056(2) -0.0049(18) 0.035(2) -0.0093(17)
C10 0.052(2) 0.061(3) 0.050(2) -0.009(2) 0.0263(19) -0.0036(19)
C11 0.058(2) 0.049(2) 0.055(2) -0.0009(19) 0.028(2) 0.0135(19)
C12 0.057(2) 0.036(2) 0.047(2) 0.0010(16) 0.0313(19) 0.0074(17)
Cu1 0.0571(3) 0.0196(2) 0.0417(3) -0.00184(17) 0.0301(2) 0.00044(17)
N1 0.0496(16) 0.0240(14) 0.0322(14) 0.0012(11) 0.0249(13) 0.0028(12)
N2 0.0486(16) 0.0268(14) 0.0391(16) -0.0007(12) 0.0274(14) -0.0024(12)
O1 0.0748(18) 0.0212(12) 0.0732(19) -0.0116(12) 0.0334(16) 0.0007(12)
O2 0.0727(19) 0.0255(13) 0.094(2) 0.0066(14) 0.0255(17) 0.0096(13)
O3 0.131(3) 0.0257(13) 0.0607(16) -0.0013(12) 0.0686(18) -0.0039(15)
O4 0.0718(17) 0.0302(13) 0.0623(17) -0.0142(12) 0.0443(14) -0.0126(12)
O5 0.0732(17) 0.0265(12) 0.0506(15) 0.0018(11) 0.0337(14) 0.0110(12)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O4 1.251(4) 2 ?
C1 O5 1.263(4) . ?
C1 C2 1.503(4) . ?
C2 H10B 0.9600 . ?
C2 H8C 0.9600 . ?
C2 H9D 0.9600 . ?
C3 N1 1.338(5) . ?
C3 C4 1.368(5) . ?
C3 H7 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H6 0.9300 . ?
C5 C6 1.405(5) . ?
C5 H5 0.9300 . ?
C6 O1 1.301(4) . ?
C6 C7 1.419(4) . ?
C7 N1 1.362(4) . ?
C7 C8 1.477(5) . ?
C8 N2 1.365(4) . ?
C8 C12 1.416(4) . ?
C9 N2 1.334(4) . ?
C9 C10 1.377(5) . ?
C9 H1A 0.9300 . ?
C10 C11 1.356(5) . ?
C10 H2A 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H3A 0.9300 . ?
C12 O2 1.316(4) . ?
Cu1 O4 1.950(2) . ?
Cu1 N1 1.967(3) . ?
Cu1 N2 1.973(3) . ?
Cu1 O5 1.986(2) . ?
Cu1 O3 2.223(3) . ?
Cu1 Cu1 3.0182(14) 2 ?
O2 H4 0.8200 . ?
O3 H11 0.8465 . ?
O3 H12 0.8399 . ?
O4 C1 1.251(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 O5 125.6(3) 2 . ?
O4 C1 C2 117.0(3) 2 . ?
O5 C1 C2 117.4(3) . . ?
C1 C2 H10B 109.5 . . ?
C1 C2 H8C 109.5 . . ?
H10B C2 H8C 109.5 . . ?
C1 C2 H9D 109.5 . . ?
H10B C2 H9D 109.5 . . ?
H8C C2 H9D 109.5 . . ?
N1 C3 C4 121.8(3) . . ?
N1 C3 H7 119.1 . . ?
C4 C3 H7 119.1 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H6 120.6 . . ?
C3 C4 H6 120.6 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
O1 C6 C5 119.9(3) . . ?
O1 C6 C7 123.1(3) . . ?
C5 C6 C7 116.9(3) . . ?
N1 C7 C6 119.7(3) . . ?
N1 C7 C8 113.3(3) . . ?
C6 C7 C8 126.9(3) . . ?
N2 C8 C12 118.8(3) . . ?
N2 C8 C7 113.4(3) . . ?
C12 C8 C7 127.9(3) . . ?
N2 C9 C10 122.4(3) . . ?
N2 C9 H1A 118.8 . . ?
C10 C9 H1A 118.8 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H2A 120.9 . . ?
C9 C10 H2A 120.9 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H3A 119.3 . . ?
C12 C11 H3A 119.3 . . ?
O2 C12 C11 117.7(3) . . ?
O2 C12 C8 124.1(3) . . ?
C11 C12 C8 118.2(3) . . ?
O4 Cu1 N1 166.68(11) . . ?
O4 Cu1 N2 94.17(11) . . ?
N1 Cu1 N2 81.06(11) . . ?
O4 Cu1 O5 87.24(11) . . ?
N1 Cu1 O5 96.93(11) . . ?
N2 Cu1 O5 176.77(10) . . ?
O4 Cu1 O3 96.22(10) . . ?
N1 Cu1 O3 96.40(10) . . ?
N2 Cu1 O3 92.42(11) . . ?
O5 Cu1 O3 90.31(10) . . ?
O4 Cu1 Cu1 80.76(8) . 2 ?
N1 Cu1 Cu1 88.00(8) . 2 ?
N2 Cu1 Cu1 101.63(8) . 2 ?
O5 Cu1 Cu1 75.71(8) . 2 ?
O3 Cu1 Cu1 165.78(7) . 2 ?
C3 N1 C7 121.1(3) . . ?
C3 N1 Cu1 122.5(2) . . ?
C7 N1 Cu1 116.2(2) . . ?
C9 N2 C8 120.8(3) . . ?
C9 N2 Cu1 123.4(2) . . ?
C8 N2 Cu1 115.7(2) . . ?
C12 O2 H4 109.5 . . ?
Cu1 O3 H11 114.5 . . ?
Cu1 O3 H12 136.4 . . ?
H11 O3 H12 107.4 . . ?
C1 O4 Cu1 125.7(2) 2 . ?
C1 O5 Cu1 129.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 O1 -178.4(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
O1 C6 C7 N1 178.3(3) . . . . ?
C5 C6 C7 N1 -0.7(5) . . . . ?
O1 C6 C7 C8 1.4(5) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
N1 C7 C8 N2 -6.8(4) . . . . ?
C6 C7 C8 N2 170.3(3) . . . . ?
N1 C7 C8 C12 173.3(3) . . . . ?
C6 C7 C8 C12 -9.6(5) . . . . ?
N2 C9 C10 C11 -1.9(6) . . . . ?
C9 C10 C11 C12 2.4(6) . . . . ?
C10 C11 C12 O2 -179.2(4) . . . . ?
C10 C11 C12 C8 0.5(6) . . . . ?
N2 C8 C12 O2 175.6(3) . . . . ?
C7 C8 C12 O2 -4.5(6) . . . . ?
N2 C8 C12 C11 -4.1(5) . . . . ?
C7 C8 C12 C11 175.8(3) . . . . ?
C4 C3 N1 C7 -0.7(5) . . . . ?
C4 C3 N1 Cu1 174.0(3) . . . . ?
C6 C7 N1 C3 0.8(5) . . . . ?
C8 C7 N1 C3 178.1(3) . . . . ?
C6 C7 N1 Cu1 -174.2(2) . . . . ?
C8 C7 N1 Cu1 3.1(3) . . . . ?
O4 Cu1 N1 C3 115.9(5) . . . . ?
N2 Cu1 N1 C3 -174.3(3) . . . . ?
O5 Cu1 N1 C3 8.3(3) . . . . ?
O3 Cu1 N1 C3 -82.8(3) . . . . ?
Cu1 Cu1 N1 C3 83.6(3) 2 . . . ?
O4 Cu1 N1 C7 -69.2(6) . . . . ?
N2 Cu1 N1 C7 0.7(2) . . . . ?
O5 Cu1 N1 C7 -176.8(2) . . . . ?
O3 Cu1 N1 C7 92.1(2) . . . . ?
Cu1 Cu1 N1 C7 -101.5(2) 2 . . . ?
C10 C9 N2 C8 -1.8(5) . . . . ?
C10 C9 N2 Cu1 175.4(3) . . . . ?
C12 C8 N2 C9 4.8(5) . . . . ?
C7 C8 N2 C9 -175.1(3) . . . . ?
C12 C8 N2 Cu1 -172.6(2) . . . . ?
C7 C8 N2 Cu1 7.5(3) . . . . ?
O4 Cu1 N2 C9 -14.5(3) . . . . ?
N1 Cu1 N2 C9 178.0(3) . . . . ?
O5 Cu1 N2 C9 -130.3(18) . . . . ?
O3 Cu1 N2 C9 81.9(3) . . . . ?
Cu1 Cu1 N2 C9 -95.9(3) 2 . . . ?
O4 Cu1 N2 C8 162.8(2) . . . . ?
N1 Cu1 N2 C8 -4.6(2) . . . . ?
O5 Cu1 N2 C8 47.0(19) . . . . ?
O3 Cu1 N2 C8 -100.7(2) . . . . ?
Cu1 Cu1 N2 C8 81.4(2) 2 . . . ?
N1 Cu1 O4 C1 -27.5(6) . . . 2 ?
N2 Cu1 O4 C1 -95.9(3) . . . 2 ?
O5 Cu1 O4 C1 81.2(3) . . . 2 ?
O3 Cu1 O4 C1 171.2(3) . . . 2 ?
Cu1 Cu1 O4 C1 5.2(3) 2 . . 2 ?
O4 C1 O5 Cu1 -21.7(5) 2 . . . ?
C2 C1 O5 Cu1 156.9(2) . . . . ?
O4 Cu1 O5 C1 -63.1(3) . . . . ?
N1 Cu1 O5 C1 104.2(3) . . . . ?
N2 Cu1 O5 C1 52.9(19) . . . . ?
O3 Cu1 O5 C1 -159.3(3) . . . . ?
Cu1 Cu1 O5 C1 18.1(3) 2 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H12 O5 0.84 2.19 2.999(4) 162.3 5_575
O3 H11 O1 0.85 1.87 2.713(3) 173.0 5_565

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.079