# 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

_publ_contact_author_name        'Hong, Chang Seop'
_publ_contact_author_email       cshong@korea.ac.kr

_publ_section_title              
;
Magnetic Metal-Organic Framework Constructed from a Paramagnetic
Metalloligand Exhibiting a Significant Sorption and Reversible
Magnetic Conversions
;
loop_
_publ_author_name
C.S.Hong
D.W.Ryu
W.R.Lee
J.W.Lee
J.H.Yoon
H.C.Kim
E.K.Koh

# Attachment '- complex1.cif'

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 775588'
#TrackingRef '- complex1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H50 B2 Co Cu6 N18 O24'
_chemical_formula_weight         1941.03

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 '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           Rhombohedral
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   24.0967(4)
_cell_length_b                   24.0967(4)
_cell_length_c                   37.7074(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     18961.5(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7033
_cell_measurement_theta_min      2.231
_cell_measurement_theta_max      25.0425

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5850
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
The space group we chose was the best in terms of fitting the raw data.
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99556
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.32
_reflns_number_total             5254
_reflns_number_gt                4113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEXII'
_computing_cell_refinement       'Bruker SMART APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX

_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. The thermal ellipsoids of C7 to C10
are large because the atoms are positioned at the end of the whole molecular unit.
;

_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^)+(0.0422P)^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         5254
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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 1.0000 1.0000 0.0000 0.01366(12) Uani 1 6 d S . .
B1 B 1.0000 1.0000 0.08578(9) 0.0229(7) Uani 1 3 d S . .
H1 H 1.0000 1.0000 0.1118 0.027 Uiso 1 3 calc SR . .
N1 N 0.92072(7) 0.94882(7) 0.03519(4) 0.0214(3) Uani 1 1 d . . .
C1 C 0.85831(9) 0.91113(9) 0.03251(5) 0.0274(4) Uani 1 1 d . . .
H1A H 0.8371 0.8964 0.0110 0.033 Uiso 1 1 calc R . .
N2 N 0.93162(7) 0.95853(7) 0.07082(4) 0.0217(3) Uani 1 1 d . . .
C2 C 0.87580(9) 0.92714(9) 0.08706(5) 0.0290(4) Uani 1 1 d . . .
H2 H 0.8705 0.9269 0.1115 0.035 Uiso 1 1 calc R . .
N3 N 0.82816(8) 0.89597(8) 0.06419(4) 0.0305(4) Uani 1 1 d . . .
Cu1 Cu 0.729148(11) 0.843089(12) 0.076291(6) 0.02519(8) Uani 1 1 d . . .
O1 O 0.70986(7) 0.78153(7) 0.03806(4) 0.0381(4) Uani 1 1 d . . .
C3 C 0.65889(10) 0.72746(10) 0.04047(6) 0.0342(5) Uani 1 1 d . . .
C4 C 0.66025(11) 0.67241(11) 0.02290(6) 0.0407(5) Uani 1 1 d . . .
C5 C 0.71035(10) 0.68311(10) 0.00070(5) 0.0339(5) Uani 1 1 d . . .
H5 H 0.7418 0.7248 -0.0047 0.041 Uiso 1 1 calc R . .
C6 C 0.71392(11) 0.63169(10) -0.01370(6) 0.0378(5) Uani 1 1 d . . .
C7 C 0.66709(15) 0.56993(12) -0.00520(9) 0.0756(10) Uani 1 1 d . . .
H7 H 0.6694 0.5356 -0.0147 0.091 Uiso 1 1 calc R . .
C8 C 0.61661(18) 0.55797(13) 0.01725(12) 0.1066(16) Uani 1 1 d . . .
C9 C 0.61303(16) 0.60988(13) 0.03023(9) 0.0812(12) Uani 1 1 d . . .
H9 H 0.5782 0.6027 0.0442 0.097 Uiso 1 1 calc R . .
C10 C 0.5645(3) 0.48908(17) 0.0258(2) 0.222(4) Uani 1 1 d . . .
H10A H 0.5508 0.4645 0.0043 0.334 Uiso 1 1 calc R . .
H10B H 0.5286 0.4894 0.0366 0.334 Uiso 1 1 calc R . .
H10C H 0.5814 0.4702 0.0418 0.334 Uiso 1 1 calc R . .
O2 O 0.72387(7) 0.77368(7) 0.10913(4) 0.0391(4) Uani 1 1 d . . .
O3 O 0.73861(7) 0.89858(7) 0.11627(4) 0.0356(3) Uani 1 1 d . . .
C11 C 0.68984(10) 0.89909(10) 0.12830(5) 0.0306(4) Uani 1 1 d . . .
O4 O 0.70071(7) 0.89306(7) 0.04596(4) 0.0338(3) 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
Co1 0.01360(17) 0.01360(17) 0.0138(3) 0.000 0.000 0.00680(8)
B1 0.0271(11) 0.0271(11) 0.0145(16) 0.000 0.000 0.0135(6)
N1 0.0183(7) 0.0244(8) 0.0174(7) 0.0011(6) 0.0026(6) 0.0077(6)
C1 0.0189(9) 0.0305(10) 0.0282(10) -0.0006(8) 0.0027(7) 0.0089(8)
N2 0.0216(8) 0.0230(8) 0.0184(7) 0.0010(6) 0.0031(6) 0.0095(7)
C2 0.0272(10) 0.0346(11) 0.0248(10) 0.0041(8) 0.0083(8) 0.0151(9)
N3 0.0205(8) 0.0332(9) 0.0314(9) 0.0028(7) 0.0073(7) 0.0085(7)
Cu1 0.02004(13) 0.02464(13) 0.02909(13) 0.00343(10) 0.00907(9) 0.00983(10)
O1 0.0365(8) 0.0296(8) 0.0413(8) -0.0031(6) 0.0141(7) 0.0113(7)
C3 0.0365(12) 0.0335(12) 0.0338(11) 0.0002(9) 0.0085(9) 0.0185(10)
C4 0.0400(13) 0.0301(11) 0.0459(13) -0.0046(10) 0.0145(10) 0.0130(10)
C5 0.0340(11) 0.0294(11) 0.0357(11) -0.0044(9) 0.0038(9) 0.0138(9)
C6 0.0410(13) 0.0298(11) 0.0401(12) -0.0043(9) 0.0096(10) 0.0159(10)
C7 0.079(2) 0.0311(14) 0.105(2) -0.0069(15) 0.0472(19) 0.0187(14)
C8 0.105(3) 0.0305(15) 0.159(4) 0.0032(19) 0.093(3) 0.0150(17)
C9 0.074(2) 0.0367(15) 0.114(3) -0.0061(16) 0.061(2) 0.0130(15)
C10 0.207(6) 0.035(2) 0.356(9) 0.005(3) 0.220(6) 0.009(3)
O2 0.0305(8) 0.0357(8) 0.0492(9) 0.0181(7) 0.0106(7) 0.0150(7)
O3 0.0305(8) 0.0415(9) 0.0364(8) -0.0070(7) 0.0047(6) 0.0192(7)
C11 0.0312(11) 0.0336(11) 0.0289(10) -0.0001(8) 0.0056(8) 0.0177(10)
O4 0.0295(8) 0.0335(8) 0.0379(8) 0.0123(6) 0.0064(6) 0.0152(7)

_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 N1 2.1390(14) 2_765 ?
Co1 N1 2.1390(14) 3_675 ?
Co1 N1 2.1390(14) 21_655 ?
Co1 N1 2.1390(14) . ?
Co1 N1 2.1390(14) 19_775 ?
Co1 N1 2.1390(14) 20_565 ?
B1 N2 1.544(2) 2_765 ?
B1 N2 1.544(2) . ?
B1 N2 1.544(2) 3_675 ?
N1 C1 1.316(2) . ?
N1 N2 1.366(2) . ?
C1 N3 1.350(2) . ?
N2 C2 1.319(2) . ?
C2 N3 1.328(3) . ?
N3 Cu1 2.1176(16) . ?
Cu1 O1 1.9507(14) . ?
Cu1 O3 1.9513(14) . ?
Cu1 O4 2.0132(14) . ?
Cu1 O2 2.0334(14) . ?
Cu1 Cu1 2.6612(4) 18_654 ?
O1 C3 1.270(3) . ?
C3 O2 1.260(2) 18_654 ?
C3 C4 1.498(3) . ?
C4 C5 1.383(3) . ?
C4 C9 1.388(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.383(3) . ?
C6 C11 1.500(3) 28_665 ?
C7 C8 1.389(4) . ?
C8 C9 1.386(4) . ?
C8 C10 1.534(4) . ?
O2 C3 1.260(2) 18_654 ?
O3 C11 1.265(2) . ?
C11 O4 1.259(2) 18_654 ?
C11 C6 1.500(3) 34_665 ?
O4 C11 1.259(2) 18_654 ?

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
N1 Co1 N1 85.56(6) 2_765 3_675 ?
N1 Co1 N1 94.44(6) 2_765 21_655 ?
N1 Co1 N1 180.00(6) 3_675 21_655 ?
N1 Co1 N1 85.56(6) 2_765 . ?
N1 Co1 N1 85.56(6) 3_675 . ?
N1 Co1 N1 94.44(6) 21_655 . ?
N1 Co1 N1 94.44(6) 2_765 19_775 ?
N1 Co1 N1 94.44(6) 3_675 19_775 ?
N1 Co1 N1 85.56(6) 21_655 19_775 ?
N1 Co1 N1 180.00(11) . 19_775 ?
N1 Co1 N1 180.000(1) 2_765 20_565 ?
N1 Co1 N1 94.44(6) 3_675 20_565 ?
N1 Co1 N1 85.56(6) 21_655 20_565 ?
N1 Co1 N1 94.44(6) . 20_565 ?
N1 Co1 N1 85.56(6) 19_775 20_565 ?
N2 B1 N2 107.46(14) 2_765 . ?
N2 B1 N2 107.46(14) 2_765 3_675 ?
N2 B1 N2 107.46(14) . 3_675 ?
C1 N1 N2 104.43(14) . . ?
C1 N1 Co1 137.17(12) . . ?
N2 N1 Co1 118.13(11) . . ?
N1 C1 N3 113.17(17) . . ?
C2 N2 N1 107.75(15) . . ?
C2 N2 B1 130.83(19) . . ?
N1 N2 B1 121.42(17) . . ?
N2 C2 N3 111.62(17) . . ?
C2 N3 C1 103.03(16) . . ?
C2 N3 Cu1 126.58(13) . . ?
C1 N3 Cu1 130.19(13) . . ?
O1 Cu1 O3 173.62(6) . . ?
O1 Cu1 O4 90.69(6) . . ?
O3 Cu1 O4 89.26(6) . . ?
O1 Cu1 O2 86.07(7) . . ?
O3 Cu1 O2 91.78(6) . . ?
O4 Cu1 O2 159.72(6) . . ?
O1 Cu1 N3 93.83(6) . . ?
O3 Cu1 N3 92.50(6) . . ?
O4 Cu1 N3 97.80(6) . . ?
O2 Cu1 N3 102.38(6) . . ?
O1 Cu1 Cu1 86.86(4) . 18_654 ?
O3 Cu1 Cu1 86.85(4) . 18_654 ?
O4 Cu1 Cu1 79.89(4) . 18_654 ?
O2 Cu1 Cu1 79.95(4) . 18_654 ?
N3 Cu1 Cu1 177.61(5) . 18_654 ?
C3 O1 Cu1 117.88(13) . . ?
O2 C3 O1 125.43(19) 18_654 . ?
O2 C3 C4 118.47(19) 18_654 . ?
O1 C3 C4 116.01(18) . . ?
C5 C4 C9 119.2(2) . . ?
C5 C4 C3 120.41(19) . . ?
C9 C4 C3 120.3(2) . . ?
C4 C5 C6 120.4(2) . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 C11 120.7(2) . 28_665 ?
C5 C6 C11 120.22(19) . 28_665 ?
C6 C7 C8 121.6(2) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C10 121.1(3) . . ?
C7 C8 C10 120.7(3) . . ?
C8 C9 C4 121.5(3) . . ?
C3 O2 Cu1 124.27(14) 18_654 . ?
C11 O3 Cu1 119.52(13) . . ?
O4 C11 O3 125.26(19) 18_654 . ?
O4 C11 C6 117.73(18) 18_654 34_665 ?
O3 C11 C6 116.99(18) . 34_665 ?
C11 O4 Cu1 125.28(13) 18_654 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.055

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.031 0.569 0.048 9929.4 2066.1
_platon_squeeze_details          
;
;