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


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Zheng, Yanzhen'
'Speldrich, Manfred'
'Schilder, Helmut'
'Xiao-Ming Chen.'
'Kogerler, Paul'

_publ_contact_author_name        'Kogerler, Paul'
_publ_contact_author_email       KOGERLER@AMESLAB.GOV

_publ_section_title              
;
A Tetranuclear Cobalt(II) Chain with Slow Magnetization Relaxation
;

# Attachment '- COM.cif'

data_com
_database_code_depnum_ccdc_archive 'CCDC 787183'
#TrackingRef '- COM.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Cl8 Co4 N8'
_chemical_formula_weight         1240.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9800(8)
_cell_length_b                   10.1309(8)
_cell_length_c                   13.6539(11)
_cell_angle_alpha                91.7850(10)
_cell_angle_beta                 106.0400(10)
_cell_angle_gamma                117.9980(10)
_cell_volume                     1150.23(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_T_max  0.8305
_exptl_absorpt_process_details   SADABs

_exptl_special_details           
;
?
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9458
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4888
_reflns_number_gt                4116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0496P)^2^+0.2225P] 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    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4888
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_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 1.11743(3) 0.78442(3) 0.32758(2) 0.03332(10) Uani 1 1 d . . .
Co2 Co 0.93851(3) 0.49057(3) 0.11324(2) 0.03005(9) Uani 1 1 d . . .
Cl1 Cl 1.01156(7) 0.76079(6) 0.14469(4) 0.03765(13) Uani 1 1 d . . .
Cl2 Cl 1.04667(7) 0.52222(6) 0.30604(4) 0.03966(14) Uani 1 1 d . . .
Cl3 Cl 1.18256(6) 0.54531(6) 0.07982(4) 0.03626(13) Uani 1 1 d . . .
Cl4 Cl 0.92880(8) 0.76145(7) 0.40133(6) 0.05453(18) Uani 1 1 d . . .
N1 N 1.3647(2) 0.8605(2) 0.35662(14) 0.0348(4) Uani 1 1 d . . .
N2 N 1.2275(2) 1.0305(2) 0.35700(15) 0.0387(4) Uani 1 1 d . . .
N3 N 0.8592(2) 0.25688(19) 0.11031(14) 0.0371(4) Uani 1 1 d . . .
N4 N 0.7065(2) 0.4106(2) 0.12339(15) 0.0396(4) Uani 1 1 d . . .
C1 C 1.4305(3) 0.7735(3) 0.35381(19) 0.0444(6) Uani 1 1 d . . .
H1A H 1.3647 0.6683 0.3407 0.053 Uiso 1 1 calc R . .
C2 C 1.5935(3) 0.8328(4) 0.3695(2) 0.0556(7) Uani 1 1 d . . .
H2A H 1.6347 0.7679 0.3665 0.067 Uiso 1 1 calc R . .
C3 C 1.6921(3) 0.9859(4) 0.3893(2) 0.0559(7) Uani 1 1 d . . .
H3A H 1.8016 1.0264 0.4017 0.067 Uiso 1 1 calc R . .
C4 C 1.6285(3) 1.0827(3) 0.39099(18) 0.0477(6) Uani 1 1 d . . .
C5 C 1.4618(3) 1.0134(3) 0.37446(16) 0.0367(5) Uani 1 1 d . . .
C6 C 1.7199(3) 1.2443(4) 0.4062(2) 0.0643(9) Uani 1 1 d . . .
H6A H 1.8297 1.2908 0.4173 0.077 Uiso 1 1 calc R . .
C7 C 1.6516(4) 1.3309(3) 0.4049(2) 0.0669(9) Uani 1 1 d . . .
H7A H 1.7146 1.4361 0.4143 0.080 Uiso 1 1 calc R . .
C8 C 1.4818(4) 1.2643(3) 0.38940(19) 0.0533(7) Uani 1 1 d . . .
C9 C 1.3884(3) 1.1050(2) 0.37361(16) 0.0390(5) Uani 1 1 d . . .
C10 C 1.4012(4) 1.3458(3) 0.3879(2) 0.0665(9) Uani 1 1 d . . .
H10A H 1.4575 1.4514 0.3970 0.080 Uiso 1 1 calc R . .
C11 C 1.2410(5) 1.2720(3) 0.3731(2) 0.0678(9) Uani 1 1 d . . .
H11A H 1.1874 1.3265 0.3727 0.081 Uiso 1 1 calc R . .
C12 C 1.1572(4) 1.1120(3) 0.3585(2) 0.0520(6) Uani 1 1 d . . .
H12A H 1.0479 1.0621 0.3495 0.062 Uiso 1 1 calc R . .
C13 C 0.9396(4) 0.1854(3) 0.1058(2) 0.0542(7) Uani 1 1 d . . .
H13A H 1.0395 0.2385 0.0970 0.065 Uiso 1 1 calc R . .
C14 C 0.8791(5) 0.0333(4) 0.1136(2) 0.0811(11) Uani 1 1 d . . .
H14A H 0.9394 -0.0136 0.1117 0.097 Uiso 1 1 calc R . .
C15 C 0.7329(6) -0.0467(3) 0.1241(2) 0.0893(14) Uani 1 1 d . . .
H15A H 0.6929 -0.1485 0.1299 0.107 Uiso 1 1 calc R . .
C16 C 0.6418(4) 0.0226(3) 0.12615(19) 0.0674(10) Uani 1 1 d . . .
C17 C 0.7127(3) 0.1790(2) 0.12084(17) 0.0429(6) Uani 1 1 d . . .
C18 C 0.4829(5) -0.0513(4) 0.1311(3) 0.0996(17) Uani 1 1 d . . .
H18A H 0.4340 -0.1544 0.1339 0.120 Uiso 1 1 calc R . .
C19 C 0.4031(4) 0.0208(5) 0.1318(3) 0.1017(18) Uani 1 1 d . . .
H19A H 0.2985 -0.0332 0.1333 0.122 Uiso 1 1 calc R . .
C20 C 0.4729(3) 0.1824(4) 0.1304(2) 0.0699(10) Uani 1 1 d . . .
C21 C 0.6294(3) 0.2596(3) 0.12471(17) 0.0445(6) Uani 1 1 d . . .
C22 C 0.3976(4) 0.2680(6) 0.1325(3) 0.0985(16) Uani 1 1 d . . .
H22A H 0.2931 0.2212 0.1345 0.118 Uiso 1 1 calc R . .
C23 C 0.4753(4) 0.4184(6) 0.1317(3) 0.0925(13) Uani 1 1 d . . .
H23A H 0.4252 0.4755 0.1339 0.111 Uiso 1 1 calc R . .
C24 C 0.6320(3) 0.4880(4) 0.1276(2) 0.0620(8) Uani 1 1 d . . .
H24A H 0.6852 0.5920 0.1279 0.074 Uiso 1 1 calc R . .

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 0.02682(15) 0.02953(16) 0.04187(18) 0.00322(12) 0.01298(13) 0.01198(12)
Co2 0.02457(15) 0.02129(15) 0.04494(18) 0.00629(12) 0.01532(13) 0.00982(11)
Cl1 0.0445(3) 0.0259(3) 0.0420(3) 0.0056(2) 0.0130(2) 0.0179(2)
Cl2 0.0421(3) 0.0289(3) 0.0450(3) 0.0081(2) 0.0136(2) 0.0156(2)
Cl3 0.0247(2) 0.0377(3) 0.0453(3) 0.0053(2) 0.0135(2) 0.0138(2)
Cl4 0.0425(3) 0.0537(4) 0.0749(5) 0.0082(3) 0.0329(3) 0.0226(3)
N1 0.0280(9) 0.0373(10) 0.0363(10) 0.0061(8) 0.0109(8) 0.0139(8)
N2 0.0427(11) 0.0339(10) 0.0385(10) 0.0033(8) 0.0144(8) 0.0181(9)
N3 0.0414(10) 0.0242(9) 0.0394(10) 0.0057(7) 0.0095(8) 0.0135(8)
N4 0.0282(9) 0.0484(11) 0.0435(11) 0.0099(9) 0.0151(8) 0.0183(9)
C1 0.0377(12) 0.0524(15) 0.0486(14) 0.0113(11) 0.0151(11) 0.0261(11)
C2 0.0438(14) 0.083(2) 0.0512(16) 0.0158(14) 0.0173(12) 0.0395(15)
C3 0.0304(12) 0.087(2) 0.0426(14) 0.0110(14) 0.0132(11) 0.0232(14)
C4 0.0308(12) 0.0587(16) 0.0318(12) 0.0067(11) 0.0101(9) 0.0058(11)
C5 0.0300(11) 0.0402(12) 0.0293(11) 0.0044(9) 0.0103(9) 0.0090(9)
C6 0.0401(14) 0.0643(19) 0.0465(16) 0.0080(13) 0.0115(12) -0.0046(14)
C7 0.0634(19) 0.0383(15) 0.0498(16) 0.0053(12) 0.0149(14) -0.0103(14)
C8 0.0676(18) 0.0339(13) 0.0362(13) 0.0037(10) 0.0148(12) 0.0094(12)
C9 0.0427(12) 0.0332(11) 0.0280(11) 0.0025(9) 0.0120(9) 0.0088(10)
C10 0.096(3) 0.0335(14) 0.0543(18) 0.0060(12) 0.0236(17) 0.0215(16)
C11 0.108(3) 0.0529(17) 0.0605(19) 0.0115(14) 0.0258(18) 0.0551(19)
C12 0.0621(17) 0.0476(15) 0.0521(15) 0.0067(12) 0.0176(13) 0.0327(13)
C13 0.0702(18) 0.0381(13) 0.0538(16) 0.0044(11) 0.0076(13) 0.0337(13)
C14 0.131(3) 0.0455(18) 0.063(2) 0.0064(15) 0.002(2) 0.057(2)
C15 0.152(4) 0.0251(14) 0.0467(17) 0.0090(13) 0.003(2) 0.026(2)
C16 0.089(2) 0.0300(13) 0.0293(13) 0.0061(10) 0.0086(13) -0.0060(14)
C17 0.0461(13) 0.0282(11) 0.0290(11) 0.0041(9) 0.0082(10) 0.0013(10)
C18 0.100(3) 0.056(2) 0.0381(17) 0.0086(15) 0.014(2) -0.037(2)
C19 0.051(2) 0.111(4) 0.0362(16) 0.009(2) 0.0127(15) -0.040(2)
C20 0.0262(13) 0.105(2) 0.0310(13) 0.0046(14) 0.0107(10) -0.0039(15)
C21 0.0283(11) 0.0519(14) 0.0278(11) 0.0046(10) 0.0089(9) 0.0006(10)
C22 0.0263(14) 0.186(5) 0.0497(18) 0.012(2) 0.0173(13) 0.025(2)
C23 0.060(2) 0.180(5) 0.073(2) 0.027(3) 0.0289(18) 0.083(3)
C24 0.0497(16) 0.093(2) 0.0648(18) 0.0197(16) 0.0250(14) 0.0482(16)

_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 2.1200(17) . ?
Co1 N2 2.1696(19) . ?
Co1 Cl4 2.2940(6) . ?
Co1 Cl1 2.3826(6) . ?
Co1 Cl2 2.3909(6) . ?
Co2 N3 2.1096(17) . ?
Co2 N4 2.1123(18) . ?
Co2 Cl3 2.4104(6) . ?
Co2 Cl1 2.4678(6) . ?
Co2 Cl2 2.5001(6) . ?
Co2 Cl3 2.5116(6) 2_765 ?
Cl3 Co2 2.5116(6) 2_765 ?
N1 C1 1.329(3) . ?
N1 C5 1.355(3) . ?
N2 C12 1.313(3) . ?
N2 C9 1.361(3) . ?
N3 C13 1.320(3) . ?
N3 C17 1.349(3) . ?
N4 C24 1.318(3) . ?
N4 C21 1.356(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.357(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.414(3) . ?
C4 C6 1.424(4) . ?
C5 C9 1.425(3) . ?
C6 C7 1.338(4) . ?
C7 C8 1.446(4) . ?
C8 C10 1.395(4) . ?
C8 C9 1.405(3) . ?
C10 C11 1.359(4) . ?
C11 C12 1.408(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.348(6) . ?
C15 C16 1.390(5) . ?
C16 C17 1.414(3) . ?
C16 C18 1.424(6) . ?
C17 C21 1.421(4) . ?
C18 C19 1.311(6) . ?
C19 C20 1.450(6) . ?
C20 C22 1.393(6) . ?
C20 C21 1.407(3) . ?
C22 C23 1.349(6) . ?
C23 C24 1.401(4) . ?

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 N2 76.54(7) . . ?
N1 Co1 Cl4 144.84(5) . . ?
N2 Co1 Cl4 91.05(5) . . ?
N1 Co1 Cl1 104.22(5) . . ?
N2 Co1 Cl1 93.64(5) . . ?
Cl4 Co1 Cl1 109.36(3) . . ?
N1 Co1 Cl2 92.89(5) . . ?
N2 Co1 Cl2 169.29(6) . . ?
Cl4 Co1 Cl2 96.79(2) . . ?
Cl1 Co1 Cl2 90.63(2) . . ?
N3 Co2 N4 78.55(8) . . ?
N3 Co2 Cl3 94.69(6) . . ?
N4 Co2 Cl3 170.62(6) . . ?
N3 Co2 Cl1 169.02(5) . . ?
N4 Co2 Cl1 93.81(6) . . ?
Cl3 Co2 Cl1 93.74(2) . . ?
N3 Co2 Cl2 85.84(5) . . ?
N4 Co2 Cl2 89.21(5) . . ?
Cl3 Co2 Cl2 96.85(2) . . ?
Cl1 Co2 Cl2 86.178(19) . . ?
N3 Co2 Cl3 93.68(5) . 2_765 ?
N4 Co2 Cl3 88.20(5) . 2_765 ?
Cl3 Co2 Cl3 85.73(2) . 2_765 ?
Cl1 Co2 Cl3 93.95(2) . 2_765 ?
Cl2 Co2 Cl3 177.41(2) . 2_765 ?
Co1 Cl1 Co2 92.08(2) . . ?
Co1 Cl2 Co2 91.09(2) . . ?
Co2 Cl3 Co2 94.27(2) . 2_765 ?
C1 N1 C5 117.84(19) . . ?
C1 N1 Co1 126.50(15) . . ?
C5 N1 Co1 115.56(15) . . ?
C12 N2 C9 118.2(2) . . ?
C12 N2 Co1 127.93(18) . . ?
C9 N2 Co1 113.84(15) . . ?
C13 N3 C17 119.1(2) . . ?
C13 N3 Co2 127.46(17) . . ?
C17 N3 Co2 113.31(15) . . ?
C24 N4 C21 118.8(2) . . ?
C24 N4 Co2 128.32(19) . . ?
C21 N4 Co2 112.92(16) . . ?
N1 C1 C2 122.9(2) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 119.8(2) . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C6 124.3(3) . . ?
C5 C4 C6 118.6(3) . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 C9 117.17(19) . . ?
C4 C5 C9 120.1(2) . . ?
C7 C6 C4 121.6(3) . . ?
C6 C7 C8 121.3(2) . . ?
C10 C8 C9 116.5(3) . . ?
C10 C8 C7 125.1(3) . . ?
C9 C8 C7 118.3(3) . . ?
N2 C9 C8 123.2(2) . . ?
N2 C9 C5 116.80(19) . . ?
C8 C9 C5 120.0(2) . . ?
C11 C10 C8 120.5(3) . . ?
C10 C11 C12 119.0(3) . . ?
N2 C12 C11 122.5(3) . . ?
N3 C13 C14 121.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C16 120.1(3) . . ?
C15 C16 C17 116.8(3) . . ?
C15 C16 C18 125.5(3) . . ?
C17 C16 C18 117.7(4) . . ?
N3 C17 C16 122.0(3) . . ?
N3 C17 C21 117.43(19) . . ?
C16 C17 C21 120.5(3) . . ?
C19 C18 C16 122.3(3) . . ?
C18 C19 C20 122.0(3) . . ?
C22 C20 C21 116.8(3) . . ?
C22 C20 C19 125.7(3) . . ?
C21 C20 C19 117.5(4) . . ?
N4 C21 C20 122.5(3) . . ?
N4 C21 C17 117.64(19) . . ?
C20 C21 C17 119.9(3) . . ?
C23 C22 C20 120.4(3) . . ?
C22 C23 C24 119.6(4) . . ?
N4 C24 C23 122.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.071