# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Gao, En-Qing'
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn

_publ_section_title              
;
Metamagnetism and slow magnetic dynamics
in an antiferromagnet composed of cobalt(II) chains with
mixed azide-carboxylate bridges

;
_publ_author_name                'En-Qing Gao'

# Attachment '- 797005.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 797005'
#TrackingRef '- 797005.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Co2 N8 O10'
_chemical_formula_weight         750.41

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/m '

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

_cell_length_a                   26.940(4)
_cell_length_b                   7.3179(11)
_cell_length_c                   7.7540(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.82(2)
_cell_angle_gamma                90.00
_cell_volume                     1501.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1599
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      23.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_T_max  0.9117
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        2.5
_diffrn_reflns_number            3896
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1571
_reflns_number_gt                1128
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0161P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1571
_refine_ls_number_parameters     134
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.2500 0.2500 0.5000 0.02815(16) Uani 1 2 d S . .
C1 C 0.34565(13) 0.5000 0.5429(5) 0.0387(10) Uani 1 2 d S . .
C2 C 0.40116(13) 0.5000 0.6151(5) 0.0337(9) Uani 1 2 d S . .
C3 C 0.42795(10) 0.3415(4) 0.6586(5) 0.0779(13) Uani 1 1 d . . .
H3A H 0.4110 0.2306 0.6404 0.094 Uiso 1 1 calc R . .
C4 C 0.47923(11) 0.3400(4) 0.7285(5) 0.0758(11) Uani 1 1 d . . .
H4A H 0.4957 0.2288 0.7535 0.091 Uiso 1 1 calc R . .
C5 C 0.50627(14) 0.5000 0.7616(5) 0.0364(9) Uani 1 2 d S . .
C6 C 0.56143(13) 0.5000 0.8242(5) 0.0432(11) Uani 1 2 d S . .
C7 C 0.58981(10) 0.3421(3) 0.8556(4) 0.0611(10) Uani 1 1 d . . .
H7A H 0.5732 0.2301 0.8465 0.073 Uiso 1 1 calc R . .
C8 C 0.64193(10) 0.3447(3) 0.9000(5) 0.0748(12) Uani 1 1 d . . .
H8A H 0.6596 0.2348 0.9117 0.090 Uiso 1 1 calc R . .
C9 C 0.72395(12) 0.5000 0.9712(5) 0.0266(8) Uani 1 2 d S . .
C10 C 0.73826(12) 0.5000 1.1673(4) 0.0233(8) Uani 1 2 d S . .
N1 N 0.21906(12) 0.5000 0.4037(4) 0.0355(8) Uani 1 2 d S . .
N2 N 0.18500(14) 0.5000 0.2722(6) 0.0485(10) Uani 1 2 d S . .
N3 N 0.15013(15) 0.5000 0.1502(6) 0.0783(14) Uani 1 2 d S . .
N4 N 0.66722(10) 0.5000 0.9262(4) 0.0372(8) Uani 1 2 d S . .
O1 O 0.32425(6) 0.3476(2) 0.5065(3) 0.0543(6) Uani 1 1 d . . .
O2 O 0.74481(6) 0.3447(2) 1.2419(2) 0.0427(5) Uani 1 1 d . . .
O3 O 0.36649(13) 0.0000 0.3600(6) 0.0850(12) Uani 1 2 d SD . .
H3B H 0.3528(10) 0.0947(13) 0.389(4) 0.128 Uiso 1 1 d D . .
H9A H 0.7389(7) 0.618(3) 0.911(3) 0.044(7) Uiso 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 0.0365(3) 0.0092(2) 0.0422(3) -0.0017(2) 0.0162(2) 0.0003(2)
C1 0.035(2) 0.0268(19) 0.050(3) 0.000 -0.003(2) 0.000
C2 0.033(2) 0.0189(17) 0.053(3) 0.000 0.018(2) 0.000
C3 0.0474(19) 0.0220(14) 0.155(4) 0.0111(19) -0.006(2) -0.0111(15)
C4 0.0461(19) 0.0270(15) 0.145(4) 0.0138(19) -0.005(2) 0.0009(15)
C5 0.044(2) 0.0257(18) 0.041(2) 0.000 0.010(2) 0.000
C6 0.039(2) 0.0235(18) 0.066(3) 0.000 0.008(2) 0.000
C7 0.0443(19) 0.0159(13) 0.122(3) 0.0068(16) 0.0123(19) -0.0070(13)
C8 0.0397(18) 0.0161(14) 0.166(4) 0.0073(18) 0.013(2) -0.0054(13)
C9 0.024(2) 0.0275(18) 0.033(2) 0.000 0.0173(17) 0.000
C10 0.042(2) 0.0213(16) 0.0045(16) 0.000 -0.0018(15) 0.000
N1 0.052(2) 0.0236(15) 0.0309(19) 0.000 0.0077(17) 0.000
N2 0.058(3) 0.0067(14) 0.080(3) 0.000 0.012(2) 0.000
N3 0.073(3) 0.034(2) 0.111(4) 0.000 -0.028(3) 0.000
N4 0.039(2) 0.0236(15) 0.050(2) 0.000 0.0137(17) 0.000
O1 0.0408(11) 0.0123(8) 0.1123(18) -0.0058(10) 0.0212(11) -0.0044(8)
O2 0.0711(13) 0.0268(9) 0.0318(10) 0.0043(9) 0.0137(9) -0.0082(9)
O3 0.084(2) 0.0361(16) 0.152(4) 0.000 0.065(2) 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
Co1 N1 2.0893(17) . ?
Co1 N1 2.0893(17) 7_556 ?
Co1 O2 2.0979(18) 2_657 ?
Co1 O2 2.0979(18) 8_454 ?
Co1 O1 2.1157(16) 7_556 ?
Co1 O1 2.1157(16) . ?
C1 O1 1.263(2) . ?
C1 O1 1.263(2) 6_565 ?
C1 C2 1.495(5) . ?
C2 C3 1.374(3) 6_565 ?
C2 C3 1.374(3) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(3) . ?
C4 H4A 0.9300 . ?
C5 C4 1.377(3) 6_565 ?
C5 C6 1.474(5) . ?
C6 C7 1.382(3) . ?
C6 C7 1.382(3) 6_565 ?
C7 C8 1.382(3) . ?
C7 H7A 0.9300 . ?
C8 N4 1.321(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.497(4) . ?
C9 N4 1.502(4) . ?
C9 H9A 1.10(2) . ?
C10 O2 1.2721(19) 6_565 ?
C10 O2 1.2721(19) . ?
N1 N2 1.237(4) . ?
N1 Co1 2.0893(17) 4_556 ?
N2 N3 1.202(5) . ?
N4 C8 1.321(3) 6_565 ?
O2 Co1 2.0979(17) 2_657 ?
O3 H3B 0.836(12) . ?

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 180.0 . 7_556 ?
N1 Co1 O2 90.13(9) . 2_657 ?
N1 Co1 O2 89.87(9) 7_556 2_657 ?
N1 Co1 O2 89.87(9) . 8_454 ?
N1 Co1 O2 90.13(9) 7_556 8_454 ?
O2 Co1 O2 180.0 2_657 8_454 ?
N1 Co1 O1 88.57(9) . 7_556 ?
N1 Co1 O1 91.43(9) 7_556 7_556 ?
O2 Co1 O1 91.58(7) 2_657 7_556 ?
O2 Co1 O1 88.42(7) 8_454 7_556 ?
N1 Co1 O1 91.43(9) . . ?
N1 Co1 O1 88.57(9) 7_556 . ?
O2 Co1 O1 88.42(7) 2_657 . ?
O2 Co1 O1 91.58(7) 8_454 . ?
O1 Co1 O1 180.00(3) 7_556 . ?
O1 C1 O1 124.0(3) . 6_565 ?
O1 C1 C2 117.79(17) . . ?
O1 C1 C2 117.79(17) 6_565 . ?
C3 C2 C3 115.1(3) 6_565 . ?
C3 C2 C1 122.29(17) 6_565 . ?
C3 C2 C1 122.29(17) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C4 116.4(4) 6_565 . ?
C4 C5 C6 121.78(18) 6_565 . ?
C4 C5 C6 121.78(18) . . ?
C7 C6 C7 113.5(3) . 6_565 ?
C7 C6 C5 123.25(17) . . ?
C7 C6 C5 123.25(17) 6_565 . ?
C8 C7 C6 122.4(2) . . ?
C8 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
N4 C8 C7 121.4(2) . . ?
N4 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 N4 107.0(3) . . ?
C10 C9 H9A 113.0(12) . . ?
N4 C9 H9A 109.8(11) . . ?
O2 C10 O2 126.6(3) 6_565 . ?
O2 C10 C9 116.66(14) 6_565 . ?
O2 C10 C9 116.66(14) . . ?
N2 N1 Co1 118.62(8) . 4_556 ?
N2 N1 Co1 118.62(8) . . ?
Co1 N1 Co1 122.24(16) 4_556 . ?
N3 N2 N1 176.6(5) . . ?
C8 N4 C8 118.7(3) . 6_565 ?
C8 N4 C9 120.57(16) . . ?
C8 N4 C9 120.57(16) 6_565 . ?
C1 O1 Co1 133.89(19) . . ?
C10 O2 Co1 135.01(16) . 2_657 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.066