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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'John Arron Stride'
_publ_contact_author_email       J.STRIDE@UNSW.EDU.AU

_publ_section_title              
;
A 2D Cobalt based coordination polymer constructed from
benzimidazole and acetate ion exhibiting spin-canted antiferromagnetism
;
loop_
_publ_author_name
'John Arron Stride'
'Leo Arai'
'Mohan M Bhadbhade'
'Muhammad Arif Nadeem'

# Attachment 'leo2_Deposition.cif'

data_leo2p21byc
_database_code_depnum_ccdc_archive 'CCDC 754589'
#TrackingRef 'leo2_Deposition.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H8 Co N2 O2'
_chemical_formula_weight         235.10

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.7998(15)
_cell_length_b                   9.6915(15)
_cell_length_c                   8.8039(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.168(7)
_cell_angle_gamma                90.00
_cell_volume                     912.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1141
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      24.36

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5899
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1580
_reflns_number_gt                1176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'

_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^)+(0.1000P)^2^+0.8527P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1580
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_restrained_S_all      0.818
_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 0.14864(5) 0.22838(6) 0.85697(7) 0.0158(2) Uani 1 1 d . . .
N1 N 0.0116(3) 0.3672(4) 0.8427(4) 0.0175(8) Uani 1 1 d . . .
C2 C 0.0035(4) 0.4846(5) 0.7621(5) 0.0174(10) Uani 1 1 d . . .
H2 H 0.0712 0.5190 0.7152 0.021 Uiso 1 1 calc R . .
N3 N -0.1053(3) 0.5499(4) 0.7518(4) 0.0167(8) Uani 1 1 d . . .
C4 C -0.1772(4) 0.4685(5) 0.8358(5) 0.0178(10) Uani 1 1 d . . .
C5 C -0.2997(4) 0.4845(5) 0.8663(5) 0.0238(11) Uani 1 1 d . . .
H5 H -0.3500 0.5601 0.8260 0.029 Uiso 1 1 calc R . .
C6 C -0.3450(5) 0.3853(6) 0.9579(6) 0.0306(12) Uani 1 1 d . . .
H6 H -0.4279 0.3932 0.9813 0.037 Uiso 1 1 calc R . .
C7 C -0.2711(5) 0.2741(5) 1.0163(6) 0.0294(12) Uani 1 1 d . . .
H7 H -0.3047 0.2085 1.0795 0.035 Uiso 1 1 calc R . .
C8 C -0.1510(5) 0.2570(5) 0.9847(6) 0.0248(11) Uani 1 1 d . . .
H8 H -0.1014 0.1806 1.0241 0.030 Uiso 1 1 calc R . .
C9 C -0.1048(4) 0.3565(4) 0.8923(5) 0.0160(10) Uani 1 1 d . . .
O1 O 0.3055(3) 0.3133(3) 0.8034(3) 0.0215(7) Uani 1 1 d . . .
O2 O 0.1902(3) 0.3137(3) 0.5781(4) 0.0198(7) Uani 1 1 d . . .
C11 C 0.2923(4) 0.3395(5) 0.6615(5) 0.0178(10) Uani 1 1 d . . .
C12 C 0.3988(5) 0.4011(6) 0.5949(6) 0.0341(13) Uani 1 1 d . . .
H12A H 0.4004 0.3638 0.4918 0.051 Uiso 1 1 calc R . .
H12B H 0.4774 0.3785 0.6602 0.051 Uiso 1 1 calc R . .
H12C H 0.3887 0.5015 0.5890 0.051 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 0.0216(4) 0.0125(4) 0.0132(4) -0.0006(2) 0.0022(3) 0.0007(2)
N1 0.027(2) 0.012(2) 0.0126(19) 0.0019(15) -0.0001(16) 0.0010(15)
C2 0.020(2) 0.019(3) 0.014(2) -0.0028(19) 0.0059(19) -0.0028(18)
N3 0.023(2) 0.013(2) 0.016(2) 0.0000(15) 0.0060(16) 0.0019(15)
C4 0.025(2) 0.014(2) 0.014(2) -0.0029(18) 0.0033(19) -0.0004(18)
C5 0.026(2) 0.020(3) 0.024(3) 0.002(2) -0.002(2) 0.003(2)
C6 0.033(3) 0.028(3) 0.034(3) 0.005(2) 0.015(2) -0.001(2)
C7 0.035(3) 0.024(3) 0.031(3) 0.009(2) 0.010(2) 0.000(2)
C8 0.035(3) 0.020(3) 0.020(3) 0.0064(19) 0.006(2) -0.001(2)
C9 0.022(2) 0.016(3) 0.011(2) -0.0035(18) 0.0036(19) -0.0004(17)
O1 0.0276(17) 0.0271(19) 0.0101(16) 0.0012(13) 0.0035(14) -0.0075(14)
O2 0.0247(17) 0.0196(18) 0.0152(16) -0.0014(13) 0.0031(14) -0.0003(13)
C11 0.024(2) 0.013(2) 0.017(3) -0.0024(19) 0.005(2) -0.0001(18)
C12 0.033(3) 0.051(4) 0.020(3) 0.003(2) 0.006(2) -0.016(2)

_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 O2 1.977(3) 4_566 ?
Co1 N1 1.991(4) . ?
Co1 O1 1.999(3) . ?
Co1 N3 2.001(4) 2_546 ?
N1 C2 1.337(6) . ?
N1 C9 1.392(6) . ?
C2 N3 1.326(5) . ?
N3 C4 1.391(6) . ?
N3 Co1 2.001(4) 2_556 ?
C4 C9 1.387(6) . ?
C4 C5 1.395(7) . ?
C5 C6 1.388(7) . ?
C6 C7 1.394(7) . ?
C7 C8 1.375(7) . ?
C8 C9 1.399(6) . ?
O1 C11 1.264(5) . ?
O2 C11 1.260(5) . ?
O2 Co1 1.977(3) 4_565 ?
C11 C12 1.488(7) . ?

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
O2 Co1 N1 105.30(14) 4_566 . ?
O2 Co1 O1 103.64(13) 4_566 . ?
N1 Co1 O1 110.73(15) . . ?
O2 Co1 N3 107.35(14) 4_566 2_546 ?
N1 Co1 N3 115.65(15) . 2_546 ?
O1 Co1 N3 113.07(14) . 2_546 ?
C2 N1 C9 103.6(4) . . ?
C2 N1 Co1 126.9(3) . . ?
C9 N1 Co1 128.8(3) . . ?
N3 C2 N1 115.7(4) . . ?
C2 N3 C4 104.4(4) . . ?
C2 N3 Co1 126.2(3) . 2_556 ?
C4 N3 Co1 129.4(3) . 2_556 ?
C9 C4 N3 107.8(4) . . ?
C9 C4 C5 121.3(4) . . ?
N3 C4 C5 130.9(4) . . ?
C6 C5 C4 117.2(5) . . ?
C5 C6 C7 121.3(5) . . ?
C8 C7 C6 121.7(5) . . ?
C7 C8 C9 117.3(5) . . ?
C4 C9 N1 108.5(4) . . ?
C4 C9 C8 121.2(4) . . ?
N1 C9 C8 130.3(4) . . ?
C11 O1 Co1 109.6(3) . . ?
C11 O2 Co1 132.2(3) . 4_565 ?
O2 C11 O1 120.2(4) . . ?
O2 C11 C12 120.8(4) . . ?
O1 C11 C12 119.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.104