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

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Jie-Peng Zhang'

_publ_contact_author_name        'Jie-Peng Zhang'
_publ_contact_author_email       zhangjp7@mail.sysu.edu.cn

_publ_section_title              
;
An octacobalt cluster based,
(3,12)-connected, magnetic porous coordination polymer
;

# Attachment 'MCF32.cif.txt'

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 774869'
#TrackingRef 'MCF32.cif.txt'

# 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 -0.009 0.005 0.001 6336.1 1717.9
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H68 Co8 N8 O32 S2'
_chemical_formula_weight         2381.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(2)/nmc

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

_cell_length_a                   17.7875(2)
_cell_length_b                   17.7875(2)
_cell_length_c                   32.8115(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10381.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5412
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      60.21

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_T_max  0.7271
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32895
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         61.43
_reflns_number_total             4270
_reflns_number_gt                1890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0792P)^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     SHELXL
_refine_ls_extinction_coef       0.000040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4270
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.947
_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
S1 S 0.2500 0.7500 0.17836(6) 0.0384(6) Uani 1 4 d S . .
Co1 Co 0.34092(4) 0.65908(4) 0.2500 0.0354(3) Uani 1 2 d S . .
Co2 Co 0.2500 0.56464(6) 0.17123(3) 0.0429(3) Uani 1 2 d S . .
O1 O 0.42646(18) 0.63049(19) 0.21158(9) 0.0546(10) Uani 1 1 d . . .
O1W O 0.2500 0.4477(3) 0.19114(15) 0.0871(19) Uani 1 2 d S . .
H1W H 0.2868 0.4264 0.2030 0.105 Uiso 1 1 d R . .
O2 O 0.3630(2) 0.5586(2) 0.16677(9) 0.0607(10) Uani 1 1 d . . .
O3 O 0.2500 0.5983(2) 0.22933(11) 0.0426(12) Uani 1 2 d S . .
H3O H 0.2500 0.5595 0.2428 0.051 Uiso 1 2 calc SR . .
O4 O 0.3169(2) 0.7500 0.20580(10) 0.0372(11) Uani 1 2 d S . .
O5 O 0.2500 0.6825(2) 0.15293(11) 0.0453(12) Uani 1 2 d S . .
C1 C 0.4220(3) 0.5923(3) 0.17939(15) 0.0567(15) Uani 1 1 d . . .
C2 C 0.4890(3) 0.5852(4) 0.15314(15) 0.0668(17) Uani 1 1 d . . .
C3 C 0.4901(3) 0.5398(4) 0.12031(16) 0.093(2) Uani 1 1 d . . .
H3 H 0.4466 0.5135 0.1136 0.112 Uiso 1 1 calc R . .
C4 C 0.5522(3) 0.5306(4) 0.09642(16) 0.100(2) Uani 1 1 d . . .
H4 H 0.5510 0.4966 0.0749 0.120 Uiso 1 1 calc R . .
C5 C 0.6176(3) 0.5717(4) 0.10406(16) 0.092(2) Uani 1 1 d . . .
C6 C 0.6172(3) 0.6222(4) 0.13678(16) 0.102(2) Uani 1 1 d . . .
H6 H 0.6594 0.6512 0.1426 0.122 Uiso 1 1 calc R . .
C7 C 0.5540(4) 0.6281(4) 0.16004(16) 0.086(2) Uani 1 1 d . . .
H7 H 0.5540 0.6622 0.1815 0.103 Uiso 1 1 calc R . .
C8 C 0.6849(3) 0.5644(4) 0.07895(17) 0.091(2) Uani 1 1 d . . .
C9 C 0.6829(3) 0.5458(4) 0.03671(15) 0.090(2) Uani 1 1 d . . .
H9 H 0.6371 0.5408 0.0233 0.108 Uiso 1 1 calc R . .
C10 C 0.7500 0.5354(6) 0.0157(2) 0.078(3) Uani 1 2 d S . .
C11 C 0.7500 0.5126(6) -0.0272(2) 0.068(3) Uani 1 2 d S . .
C12 C 0.7021(7) 0.4588(8) -0.0406(3) 0.079(4) Uani 0.50 1 d P . 1
H12 H 0.6763 0.4293 -0.0218 0.095 Uiso 0.50 1 calc PR . 1
C12' C 0.7068(6) 0.5455(7) -0.0545(3) 0.067(3) Uani 0.50 1 d P . 2
H12' H 0.6822 0.5896 -0.0471 0.080 Uiso 0.50 1 calc PR . 2
C13 C 0.7022(6) 0.4378(6) -0.0820(3) 0.061(3) Uani 0.50 1 d P . 1
H13 H 0.6773 0.3939 -0.0895 0.073 Uiso 0.50 1 calc PR . 1
C13' C 0.7083(6) 0.5258(7) -0.0963(3) 0.061(3) Uani 0.50 1 d P . 2
H13' H 0.6820 0.5545 -0.1153 0.074 Uiso 0.50 1 calc PR . 2
N1 N 0.7500 0.4686(4) -0.10855(18) 0.0571(18) Uani 1 2 d S . .
N2 N 0.7500 0.5734(5) 0.09882(19) 0.097(3) Uani 1 2 d S . .

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
S1 0.0411(16) 0.0519(17) 0.0221(12) 0.000 0.000 0.000
Co1 0.0418(4) 0.0418(4) 0.0228(5) -0.0043(3) -0.0043(3) 0.0045(5)
Co2 0.0461(8) 0.0551(8) 0.0274(6) -0.0134(5) 0.000 0.000
O1 0.051(2) 0.075(3) 0.038(2) -0.0192(18) -0.0047(16) 0.0148(19)
O1W 0.105(5) 0.068(4) 0.078(4) -0.016(3) 0.000 0.000
O2 0.048(2) 0.082(3) 0.053(2) -0.026(2) -0.0007(18) -0.002(2)
O3 0.055(3) 0.046(3) 0.027(2) 0.002(2) 0.000 0.000
O4 0.029(3) 0.057(3) 0.025(2) 0.000 -0.0055(19) 0.000
O5 0.065(3) 0.046(3) 0.025(2) -0.007(2) 0.000 0.000
C1 0.049(4) 0.084(5) 0.038(3) -0.002(3) 0.003(3) 0.012(3)
C2 0.040(3) 0.114(5) 0.046(3) -0.038(3) -0.004(3) 0.009(3)
C3 0.047(3) 0.166(5) 0.066(3) -0.067(3) 0.015(3) -0.011(4)
C4 0.057(4) 0.185(6) 0.059(3) -0.073(4) 0.005(3) -0.003(4)
C5 0.038(3) 0.182(6) 0.056(3) -0.061(3) 0.006(3) 0.003(4)
C6 0.052(4) 0.182(7) 0.072(4) -0.074(4) 0.013(3) -0.011(4)
C7 0.075(5) 0.135(6) 0.047(4) -0.042(4) 0.007(3) -0.013(4)
C8 0.038(4) 0.170(7) 0.065(4) -0.067(4) -0.004(3) 0.010(4)
C9 0.053(4) 0.162(7) 0.055(4) -0.045(4) -0.006(3) 0.001(4)
C10 0.040(5) 0.130(9) 0.063(6) -0.037(5) 0.000 0.000
C11 0.050(6) 0.119(8) 0.037(5) -0.042(6) 0.000 0.000
C12 0.073(9) 0.114(12) 0.050(8) -0.017(8) -0.010(6) -0.001(8)
C12' 0.052(7) 0.086(10) 0.062(8) -0.032(7) 0.005(6) -0.013(7)
C13 0.048(7) 0.076(9) 0.057(8) -0.006(6) 0.018(6) 0.000(6)
C13' 0.051(7) 0.080(9) 0.053(7) -0.007(7) 0.008(6) -0.001(6)
N1 0.041(4) 0.079(5) 0.052(4) -0.029(4) 0.000 0.000
N2 0.039(4) 0.192(9) 0.060(4) -0.056(5) 0.000 0.000

_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
S1 O5 1.463(4) . ?
S1 O5 1.463(4) 2_565 ?
S1 O4 1.492(4) 2_565 ?
S1 O4 1.492(4) . ?
Co1 O1 2.040(3) 8_665 ?
Co1 O1 2.040(3) . ?
Co1 O3 2.060(2) 12_666 ?
Co1 O3 2.060(2) . ?
Co1 O4 2.214(2) 11_566 ?
Co1 O4 2.214(2) . ?
Co2 O3 1.998(4) . ?
Co2 O2 2.019(4) 14_655 ?
Co2 O2 2.019(4) . ?
Co2 N1 2.140(6) 9_665 ?
Co2 O1W 2.180(5) . ?
Co2 O5 2.180(4) . ?
O1 C1 1.258(5) . ?
O1W H1W 0.8500 . ?
O2 C1 1.276(6) . ?
O3 Co1 2.060(2) 11_566 ?
O3 H3O 0.8200 . ?
O4 Co1 2.214(2) 12_666 ?
C1 C2 1.476(7) . ?
C2 C3 1.346(7) . ?
C2 C7 1.404(7) . ?
C3 C4 1.365(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(7) . ?
C5 C8 1.458(7) . ?
C6 C7 1.363(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.339(6) . ?
C8 C9 1.425(6) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9300 . ?
C10 C9 1.391(6) 14_755 ?
C10 C11 1.466(10) . ?
C11 C12' 1.317(13) . ?
C11 C12' 1.317(13) 14_755 ?
C11 C12 1.356(13) . ?
C11 C12 1.356(13) 14_755 ?
C12 C13 1.408(13) . ?
C12 H12 0.9300 . ?
C12' C13' 1.415(12) . ?
C12' H12' 0.9300 . ?
C13 N1 1.334(10) . ?
C13 H13 0.9300 . ?
C13' N1 1.322(11) . ?
C13' H13' 0.9300 . ?
N1 C13' 1.322(11) 14_755 ?
N1 C13 1.334(10) 14_755 ?
N1 Co2 2.140(6) 9_665 ?
N2 C8 1.339(6) 14_755 ?

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
O5 S1 O5 110.4(3) . 2_565 ?
O5 S1 O4 110.13(11) . 2_565 ?
O5 S1 O4 110.13(11) 2_565 2_565 ?
O5 S1 O4 110.13(11) . . ?
O5 S1 O4 110.13(11) 2_565 . ?
O4 S1 O4 105.8(3) 2_565 . ?
O1 Co1 O1 90.58(19) 8_665 . ?
O1 Co1 O3 104.55(13) 8_665 12_666 ?
O1 Co1 O3 90.43(15) . 12_666 ?
O1 Co1 O3 90.43(15) 8_665 . ?
O1 Co1 O3 104.54(13) . . ?
O3 Co1 O3 158.8(2) 12_666 . ?
O1 Co1 O4 85.49(13) 8_665 11_566 ?
O1 Co1 O4 176.05(14) . 11_566 ?
O3 Co1 O4 90.94(14) 12_666 11_566 ?
O3 Co1 O4 75.14(11) . 11_566 ?
O1 Co1 O4 176.05(14) 8_665 . ?
O1 Co1 O4 85.49(13) . . ?
O3 Co1 O4 75.14(11) 12_666 . ?
O3 Co1 O4 90.94(14) . . ?
O4 Co1 O4 98.45(19) 11_566 . ?
O3 Co2 O2 94.88(9) . 14_655 ?
O3 Co2 O2 94.88(9) . . ?
O2 Co2 O2 169.69(19) 14_655 . ?
O3 Co2 N1 178.6(2) . 9_665 ?
O2 Co2 N1 85.16(9) 14_655 9_665 ?
O2 Co2 N1 85.16(9) . 9_665 ?
O3 Co2 O1W 89.98(18) . . ?
O2 Co2 O1W 88.35(11) 14_655 . ?
O2 Co2 O1W 88.35(11) . . ?
N1 Co2 O1W 91.4(2) 9_665 . ?
O3 Co2 O5 88.57(16) . . ?
O2 Co2 O5 91.78(11) 14_655 . ?
O2 Co2 O5 91.78(11) . . ?
N1 Co2 O5 90.0(2) 9_665 . ?
O1W Co2 O5 178.55(17) . . ?
C1 O1 Co1 127.3(3) . . ?
Co2 O1W H1W 124.3 . . ?
C1 O2 Co2 140.3(3) . . ?
Co2 O3 Co1 118.11(12) . . ?
Co2 O3 Co1 118.11(12) . 11_566 ?
Co1 O3 Co1 103.42(18) . 11_566 ?
Co2 O3 H3O 105.3 . . ?
Co1 O3 H3O 105.3 . . ?
Co1 O3 H3O 105.3 11_566 . ?
S1 O4 Co1 123.32(13) . 12_666 ?
S1 O4 Co1 123.32(13) . . ?
Co1 O4 Co1 93.85(13) 12_666 . ?
S1 O5 Co2 129.2(2) . . ?
O1 C1 O2 125.3(5) . . ?
O1 C1 C2 119.0(5) . . ?
O2 C1 C2 115.7(5) . . ?
C3 C2 C7 116.3(5) . . ?
C3 C2 C1 122.0(5) . . ?
C7 C2 C1 121.6(5) . . ?
C2 C3 C4 122.9(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C8 122.3(5) . . ?
C6 C5 C8 119.7(6) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 123.2(5) . . ?
C6 C7 H7 118.4 . . ?
C2 C7 H7 118.4 . . ?
N2 C8 C9 121.5(5) . . ?
N2 C8 C5 115.1(5) . . ?
C9 C8 C5 123.4(5) . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C9 118.2(7) 14_755 . ?
C9 C10 C11 120.9(3) 14_755 . ?
C9 C10 C11 120.9(3) . . ?
C12' C11 C12' 71.4(11) . 14_755 ?
C12' C11 C12 74.1(7) . . ?
C12' C11 C12 117.4(9) 14_755 . ?
C12' C11 C12 117.4(9) . 14_755 ?
C12' C11 C12 74.1(7) 14_755 14_755 ?
C12 C11 C12 78.0(12) . 14_755 ?
C12' C11 C10 122.1(8) . . ?
C12' C11 C10 122.1(8) 14_755 . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 C10 120.4(8) 14_755 . ?
C11 C12 C13 119.9(11) . . ?
C11 C12 C12 51.0(6) . 14_755 ?
C13 C12 C12 89.9(6) . 14_755 ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C12 H12 119.5 14_755 . ?
C11 C12' C13' 122.5(11) . . ?
C11 C12' C12' 54.3(5) . 14_755 ?
C13' C12' C12' 89.0(6) . 14_755 ?
C11 C12' H12' 118.1 . . ?
C13' C12' H12' 118.1 . . ?
C12' C12' H12' 118.1 14_755 . ?
N1 C13 C12 121.4(10) . . ?
N1 C13 C13 50.4(5) . 14_755 ?
C12 C13 C13 90.1(6) . 14_755 ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 C13 H13 118.4 14_755 . ?
N1 C13' C12' 119.7(10) . . ?
N1 C13' C13' 55.8(5) . 14_755 ?
C12' C13' C13' 91.0(6) . 14_755 ?
N1 C13' H13' 120.1 . . ?
C12' C13' H13' 120.1 . . ?
C13' C13' H13' 120.1 14_755 . ?
C13' N1 C13' 68.3(10) 14_755 . ?
C13' N1 C13 76.1(6) 14_755 14_755 ?
C13' N1 C13 118.4(8) . 14_755 ?
C13' N1 C13 118.4(8) 14_755 . ?
C13' N1 C13 76.1(6) . . ?
C13 N1 C13 79.2(10) 14_755 . ?
C13' N1 Co2 120.3(6) 14_755 9_665 ?
C13' N1 Co2 120.3(6) . 9_665 ?
C13 N1 Co2 120.9(6) 14_755 9_665 ?
C13 N1 Co2 120.9(6) . 9_665 ?
C8 N2 C8 119.8(6) . 14_755 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        61.43
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.068