# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yves Journaux'
_publ_contact_author_email       YVES.JOURNAUX@UPMC.FR

_publ_section_title              
;
Single Chain Magnet Behaviour in a Enantiopure
Chiral Cobalt(II)-Copper(II) Heterobimetallic Chain Compound
;
loop_
_publ_author_name
'Yves Journaux'
'Fernando S. Delgado'
'Rodrigue Lescouezec'
'Francesc Lloret'
'Emilio Pardo'
'Jorge Pasan'
;
C.Paulsen
;
'Rafael Ruiz-Garcia'
'Catalina Ruiz-Perez'
'Cyrille Train'

# Attachment 'newcif.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 720897'
#TrackingRef 'newcif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H33 Co Cu N5 O9'
_chemical_formula_weight         766.11

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C2221

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

_cell_length_a                   10.566(2)
_cell_length_b                   15.364(3)
_cell_length_c                   19.755(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3207.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_coefficient_mu    1.384
_exptl_crystal_size_rad          0.0800

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.75130
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49308
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         29.22
_reflns_number_total             3645
_reflns_number_gt                3607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0987P)^2^+3.3355P] 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     SHELXL
_refine_ls_extinction_coef       0.0208(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(17)
_refine_ls_number_reflns         3645
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Co1 Co 0.5000 0.12465(3) 0.2500 0.02777(18) Uani 1 2 d S . .
Cu1 Cu 0.50919(5) 0.0000 0.5000 0.02761(18) Uani 1 2 d S . .
C1 C 0.4402(3) 0.0317(2) 0.36852(14) 0.0282(6) Uani 1 1 d . . .
C2 C 0.5768(3) 0.06481(18) 0.37891(13) 0.0280(6) Uani 1 1 d . . .
N1 N 0.3899(2) 0.00059(17) 0.42456(11) 0.0271(5) Uani 1 1 d . . .
O1 O 0.6313(2) 0.04598(16) 0.43443(10) 0.0324(5) Uani 1 1 d . . .
O2 O 0.6253(2) 0.10656(15) 0.33130(10) 0.0297(4) Uani 1 1 d . . .
O3 O 0.3924(2) 0.03797(15) 0.31039(10) 0.0323(5) Uani 1 1 d . . .
C10 C 0.2777(3) -0.05002(18) 0.42544(13) 0.0265(5) Uani 1 1 d . . .
C11 C 0.1898(3) -0.03915(18) 0.47705(13) 0.0285(5) Uani 1 1 d . . .
C12 C 0.0901(3) -0.10235(19) 0.48506(14) 0.0295(6) Uani 1 1 d . . .
C13 C -0.0005(4) -0.0971(2) 0.53786(16) 0.0377(6) Uani 1 1 d . . .
H13 H 0.0034 -0.0511 0.5684 0.045 Uiso 1 1 calc R . .
C14 C -0.0940(4) -0.1587(2) 0.5446(2) 0.0444(8) Uani 1 1 d . . .
H14 H -0.1544 -0.1528 0.5785 0.053 Uiso 1 1 calc R . .
C15 C -0.0991(3) -0.2309(2) 0.5005(2) 0.0420(7) Uani 1 1 d . . .
H15 H -0.1603 -0.2737 0.5064 0.050 Uiso 1 1 calc R . .
C16 C -0.0125(3) -0.2374(2) 0.44864(16) 0.0379(6) Uani 1 1 d . . .
H16 H -0.0163 -0.2848 0.4195 0.045 Uiso 1 1 calc R . .
C17 C 0.0822(3) -0.1735(2) 0.43875(15) 0.0321(6) Uani 1 1 d . . .
C19 C 0.2647(3) -0.1194(2) 0.37811(14) 0.0308(6) Uani 1 1 d . . .
H19 H 0.3222 -0.1245 0.3427 0.037 Uiso 1 1 calc R . .
O4 O 0.3891(3) 0.22613(19) 0.28811(13) 0.0457(6) Uani 1 1 d . . .
C18 C 0.1685(3) -0.1785(2) 0.38408(15) 0.0324(6) Uani 1 1 d . . .
H18 H 0.1598 -0.2223 0.3520 0.039 Uiso 1 1 calc R . .
N2 N 0.2456(5) 0.3079(3) 0.3445(2) 0.0714(13) Uani 1 1 d . . .
C3 C 0.2997(5) 0.2330(3) 0.3259(2) 0.0584(11) Uani 1 1 d . . .
H3 H 0.2658 0.1819 0.3436 0.070 Uiso 1 1 calc R . .
C5 C 0.1415(7) 0.3079(5) 0.3943(4) 0.0877(19) Uani 1 1 d . . .
H5A H 0.1133 0.3665 0.4018 0.132 Uiso 1 1 calc R . .
H5B H 0.1710 0.2836 0.4362 0.132 Uiso 1 1 calc R . .
H5C H 0.0725 0.2736 0.3774 0.132 Uiso 1 1 calc R . .
C4 C 0.2866(7) 0.3901(5) 0.3181(3) 0.0843(18) Uani 1 1 d . . .
H4A H 0.2360 0.4358 0.3371 0.126 Uiso 1 1 calc R . .
H4B H 0.2775 0.3902 0.2697 0.126 Uiso 1 1 calc R . .
H4C H 0.3738 0.3993 0.3296 0.126 Uiso 1 1 calc R . .
N3 N 0.0000 0.1463(4) 0.2500 0.0663(13) Uani 1 2 d S . .
O5 O 0.0000 0.2960(5) 0.2500 0.108(2) Uani 1 2 d S . .
C6 C 0.0617(9) 0.2230(8) 0.2281(5) 0.063(2) Uani 0.50 1 d P A -1
H6 H 0.1350 0.2237 0.2021 0.075 Uiso 0.50 1 calc PR A -1
C7 C -0.1140(8) 0.1393(8) 0.2777(5) 0.063(2) Uani 0.50 1 d P A -1
H7A H -0.1479 0.1964 0.2858 0.095 Uiso 0.50 1 calc PR A -1
H7B H -0.1075 0.1085 0.3198 0.095 Uiso 0.50 1 calc PR A -1
H7C H -0.1689 0.1081 0.2476 0.095 Uiso 0.50 1 calc PR A -1
C8 C 0.0770(10) 0.0660(7) 0.2318(6) 0.068(3) Uani 0.50 1 d P A -1
H8A H 0.1567 0.0835 0.2129 0.103 Uiso 0.50 1 calc PR A -1
H8B H 0.0313 0.0318 0.1993 0.103 Uiso 0.50 1 calc PR A -1
H8C H 0.0915 0.0319 0.2718 0.103 Uiso 0.50 1 calc PR A -1

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
Co1 0.0332(3) 0.0358(3) 0.0143(3) 0.000 0.0022(2) 0.000
Cu1 0.0298(3) 0.0394(3) 0.0136(2) 0.00202(15) 0.000 0.000
C1 0.0338(13) 0.0344(13) 0.0164(12) -0.0005(10) 0.0030(10) 0.0001(11)
C2 0.0314(14) 0.0368(14) 0.0158(12) -0.0008(11) 0.0011(10) 0.0021(10)
N1 0.0302(10) 0.0386(12) 0.0126(9) 0.0000(9) -0.0001(8) -0.0035(10)
O1 0.0315(10) 0.0455(11) 0.0202(9) 0.0029(8) 0.0004(8) 0.0004(9)
O2 0.0324(10) 0.0413(11) 0.0155(9) 0.0017(8) 0.0020(7) -0.0018(8)
O3 0.0362(11) 0.0456(11) 0.0150(8) 0.0038(8) 0.0002(8) -0.0073(9)
C10 0.0290(12) 0.0340(13) 0.0164(11) 0.0012(10) -0.0024(10) -0.0024(10)
C11 0.0314(13) 0.0349(13) 0.0191(11) -0.0010(11) -0.0009(10) -0.0004(10)
C12 0.0318(12) 0.0341(13) 0.0227(13) -0.0010(10) 0.0014(10) -0.0004(10)
C13 0.0400(15) 0.0376(13) 0.0357(14) -0.0058(11) 0.0098(14) -0.0029(14)
C14 0.0430(18) 0.0459(17) 0.0443(19) -0.0054(15) 0.0159(15) -0.0071(15)
C15 0.0409(15) 0.0413(17) 0.0438(17) -0.0050(14) 0.0087(16) -0.0094(12)
C16 0.0413(16) 0.0387(14) 0.0337(14) -0.0048(11) -0.0023(14) -0.0052(14)
C17 0.0300(13) 0.0392(14) 0.0271(14) -0.0020(11) 0.0024(11) -0.0016(11)
C19 0.0341(13) 0.0392(14) 0.0190(13) -0.0013(11) 0.0029(10) -0.0015(12)
O4 0.0463(14) 0.0550(15) 0.0360(13) -0.0154(11) 0.0004(11) 0.0090(12)
C18 0.0379(15) 0.0377(14) 0.0216(13) -0.0053(11) 0.0007(11) -0.0031(12)
N2 0.084(3) 0.062(2) 0.068(3) -0.017(2) -0.017(2) 0.027(2)
C3 0.058(2) 0.059(2) 0.058(3) -0.008(2) 0.007(2) 0.0091(19)
C5 0.085(4) 0.083(4) 0.095(5) -0.007(3) 0.015(4) 0.025(3)
C4 0.102(4) 0.097(4) 0.055(3) -0.018(3) 0.017(3) 0.006(4)
N3 0.058(3) 0.088(4) 0.053(3) 0.000 -0.010(3) 0.000
O5 0.097(5) 0.095(4) 0.132(6) 0.000 -0.042(5) 0.000
C6 0.054(5) 0.089(6) 0.045(4) 0.001(4) 0.003(4) -0.008(5)
C7 0.046(4) 0.086(7) 0.058(5) 0.012(5) 0.011(4) -0.002(4)
C8 0.058(5) 0.074(6) 0.073(7) 0.005(5) 0.007(5) 0.004(5)

_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
Co1 O4 2.091(3) 3_655 ?
Co1 O4 2.091(3) . ?
Co1 O2 2.100(2) 3_655 ?
Co1 O2 2.100(2) . ?
Co1 O3 2.119(2) 3_655 ?
Co1 O3 2.119(2) . ?
Cu1 N1 1.952(2) . ?
Cu1 N1 1.952(2) 4_556 ?
Cu1 O1 1.960(2) . ?
Cu1 O1 1.960(2) 4_556 ?
C1 O3 1.258(4) . ?
C1 N1 1.318(3) . ?
C1 C2 1.544(4) . ?
C2 O2 1.249(3) . ?
C2 O1 1.272(3) . ?
N1 C10 1.417(4) . ?
C10 C11 1.389(4) . ?
C10 C19 1.424(4) . ?
C11 C12 1.442(4) . ?
C11 C11 1.507(5) 4_556 ?
C12 C13 1.418(4) . ?
C12 C17 1.427(4) . ?
C13 C14 1.375(5) . ?
C14 C15 1.411(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.416(4) . ?
C17 C18 1.416(4) . ?
C19 C18 1.368(4) . ?
O4 C3 1.209(5) . ?
N2 C3 1.337(6) . ?
N2 C4 1.433(8) . ?
N2 C5 1.477(8) . ?
N3 C7 1.327(8) 3 ?
N3 C7 1.327(8) . ?
N3 C6 1.415(12) . ?
N3 C6 1.415(12) 3 ?
N3 C8 1.522(12) . ?
N3 C8 1.522(12) 3 ?
O5 C6 1.367(12) . ?
O5 C6 1.367(12) 3 ?

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 Co1 O4 83.54(17) 3_655 . ?
O4 Co1 O2 100.18(9) 3_655 3_655 ?
O4 Co1 O2 91.19(10) . 3_655 ?
O4 Co1 O2 91.19(10) 3_655 . ?
O4 Co1 O2 100.18(9) . . ?
O2 Co1 O2 164.79(12) 3_655 . ?
O4 Co1 O3 88.01(10) 3_655 3_655 ?
O4 Co1 O3 166.47(10) . 3_655 ?
O2 Co1 O3 79.90(8) 3_655 3_655 ?
O2 Co1 O3 90.51(8) . 3_655 ?
O4 Co1 O3 166.47(10) 3_655 . ?
O4 Co1 O3 88.01(10) . . ?
O2 Co1 O3 90.51(8) 3_655 . ?
O2 Co1 O3 79.90(8) . . ?
O3 Co1 O3 102.12(13) 3_655 . ?
N1 Cu1 N1 99.56(13) . 4_556 ?
N1 Cu1 O1 85.33(9) . . ?
N1 Cu1 O1 158.65(9) 4_556 . ?
N1 Cu1 O1 158.65(9) . 4_556 ?
N1 Cu1 O1 85.33(9) 4_556 4_556 ?
O1 Cu1 O1 97.68(13) . 4_556 ?
O3 C1 N1 129.3(3) . . ?
O3 C1 C2 118.1(3) . . ?
N1 C1 C2 112.6(2) . . ?
O2 C2 O1 125.5(3) . . ?
O2 C2 C1 116.9(2) . . ?
O1 C2 C1 117.6(2) . . ?
C1 N1 C10 123.1(2) . . ?
C1 N1 Cu1 112.51(19) . . ?
C10 N1 Cu1 121.87(18) . . ?
C2 O1 Cu1 110.7(2) . . ?
C2 O2 Co1 112.6(2) . . ?
C1 O3 Co1 110.27(19) . . ?
C11 C10 N1 120.1(2) . . ?
C11 C10 C19 120.4(3) . . ?
N1 C10 C19 118.9(2) . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 C11 122.5(2) . 4_556 ?
C12 C11 C11 118.1(2) . 4_556 ?
C13 C12 C17 118.4(3) . . ?
C13 C12 C11 122.4(3) . . ?
C17 C12 C11 119.2(3) . . ?
C14 C13 C12 121.1(3) . . ?
C13 C14 C15 120.6(3) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C17 121.5(3) . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 C12 119.0(3) . . ?
C18 C17 C12 119.5(3) . . ?
C18 C19 C10 120.8(3) . . ?
C3 O4 Co1 136.5(3) . . ?
C19 C18 C17 120.5(3) . . ?
C3 N2 C4 122.0(5) . . ?
C3 N2 C5 120.1(5) . . ?
C4 N2 C5 117.9(5) . . ?
O4 C3 N2 125.4(5) . . ?
C7 N3 C7 170.7(12) 3 . ?
C7 N3 C6 61.5(7) 3 . ?
C7 N3 C6 127.7(8) . . ?
C7 N3 C6 127.7(8) 3 3 ?
C7 N3 C6 61.5(7) . 3 ?
C6 N3 C6 67.2(9) . 3 ?
C7 N3 C8 49.6(6) 3 . ?
C7 N3 C8 121.1(8) . . ?
C6 N3 C8 110.9(6) . . ?
C6 N3 C8 174.1(6) 3 . ?
C7 N3 C8 121.1(8) 3 3 ?
C7 N3 C8 49.6(6) . 3 ?
C6 N3 C8 174.1(6) . 3 ?
C6 N3 C8 110.9(6) 3 3 ?
C8 N3 C8 71.5(9) . 3 ?
C6 O5 C6 69.8(9) . 3 ?
O5 C6 N3 111.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.22
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.097