# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_CoNIM_RHO_squeeze
_database_code_depnum_ccdc_archive 'CCDC 886561'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C6H4CoN6O4
_chemical_formula_sum            'C6 H4 Co N6 O4'
_chemical_formula_weight         283.08

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'
Co Co -2.3653 3.6143 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-3m

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

_cell_length_a                   29.0302(5)
_cell_length_b                   29.0302(5)
_cell_length_c                   29.0302(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     24465.3(7)
_cell_formula_units_Z            48
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2308
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      71.42

_exptl_crystal_description       dodecahedron
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6768
_exptl_absorpt_coefficient_mu    6.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8985
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         71.42
_reflns_number_total             2308
_reflns_number_gt                1225
_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^)+(0.1368P)^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         2308
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2338
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.871
_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
C1 C 0.6153(3) 0.8189(2) 0.1811(2) 0.066(2) Uani 1 2 d S . .
C2 C 0.6600(2) 0.8738(2) 0.1607(2) 0.093(2) Uani 1 1 d . . .
H2 H 0.6772 0.9009 0.1597 0.111 Uiso 1 1 calc R . .
C3 C 0.6062(3) 1.0000 0.2493(5) 0.093(4) Uani 1 2 d S . .
C4 C 0.6064(2) 0.9749(2) 0.1793(2) 0.105(3) Uani 1 1 d . . .
H4 H 0.6069 0.9553 0.1540 0.126 Uiso 1 1 calc R . .
Co1 Co 0.60503(3) 0.89497(3) 0.2500 0.0800(7) Uani 1 2 d S . .
N1 N 0.6308(2) 0.8613(2) 0.1960(3) 0.1145(16) Uani 1 1 d . . .
N2 N 0.5862(3) 0.79146(19) 0.20854(19) 0.076(2) Uani 1 2 d S . .
N3 N 0.60542(18) 0.9635(2) 0.2231(3) 0.1145(16) Uani 1 1 d . . .
N4 N 0.6078(4) 1.0000 0.2992(6) 0.165(6) Uani 1 2 d S . .
O1 O 0.6048(2) 0.9627(2) 0.3177(3) 0.149(3) Uani 1 1 d . . .
O2 O 0.57420(18) 0.75384(14) 0.19425(17) 0.1018(18) 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
C1 0.047(5) 0.076(4) 0.076(4) 0.028(6) -0.007(3) 0.007(3)
C2 0.062(4) 0.096(5) 0.121(6) -0.012(5) 0.004(4) -0.007(4)
C3 0.110(9) 0.033(5) 0.136(10) 0.000 -0.049(9) 0.000
C4 0.100(5) 0.156(8) 0.060(4) 0.040(4) 0.009(4) -0.024(4)
Co1 0.0834(8) 0.0834(8) 0.0732(11) -0.0034(6) -0.0034(6) 0.0068(9)
N1 0.082(3) 0.074(3) 0.188(5) -0.013(3) -0.010(3) -0.009(3)
N2 0.088(6) 0.070(3) 0.070(3) 0.012(5) 0.005(3) -0.005(3)
N3 0.082(3) 0.074(3) 0.188(5) -0.013(3) -0.010(3) -0.009(3)
N4 0.052(6) 0.26(2) 0.184(16) 0.000 0.027(8) 0.000
O1 0.175(6) 0.096(5) 0.177(7) 0.007(4) 0.003(5) -0.032(4)
O2 0.136(4) 0.063(3) 0.107(4) -0.009(3) 0.017(3) -0.013(3)

_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
C1 N1 1.382(6) 58_566 ?
C1 N1 1.382(6) . ?
C1 N2 1.406(10) . ?
C2 N1 1.379(8) . ?
C2 C2 1.417(12) 58_566 ?
C2 H2 0.9300 . ?
C3 N3 1.304(9) . ?
C3 N3 1.304(9) 55_575 ?
C3 N4 1.449(17) . ?
C4 N3 1.314(8) . ?
C4 C4 1.459(14) 55_575 ?
C4 H4 0.9300 . ?
Co1 N1 1.993(7) . ?
Co1 N1 1.993(7) 32_665 ?
Co1 N3 2.137(6) 32_665 ?
Co1 N3 2.137(6) . ?
N2 O2 1.219(5) . ?
N2 O2 1.219(5) 58_566 ?
N4 O1 1.212(8) 55_575 ?
N4 O1 1.212(8) . ?

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 C1 N1 116.7(9) 58_566 . ?
N1 C1 N2 121.6(5) 58_566 . ?
N1 C1 N2 121.6(5) . . ?
N1 C2 C2 109.9(4) . 58_566 ?
N1 C2 H2 125.1 . . ?
C2 C2 H2 125.1 58_566 . ?
N3 C3 N3 108.6(12) . 55_575 ?
N3 C3 N4 125.7(6) . . ?
N3 C3 N4 125.7(6) 55_575 . ?
N3 C4 C4 104.5(4) . 55_575 ?
N3 C4 H4 127.7 . . ?
C4 C4 H4 127.7 55_575 . ?
N1 Co1 N1 104.5(4) . 32_665 ?
N1 Co1 N3 129.4(2) . 32_665 ?
N1 Co1 N3 99.6(3) 32_665 32_665 ?
N1 Co1 N3 99.6(3) . . ?
N1 Co1 N3 129.4(2) 32_665 . ?
N3 Co1 N3 98.2(3) 32_665 . ?
C2 N1 C1 101.7(7) . . ?
C2 N1 Co1 133.4(5) . . ?
C1 N1 Co1 124.0(5) . . ?
O2 N2 O2 121.8(9) . 58_566 ?
O2 N2 C1 119.1(4) . . ?
O2 N2 C1 119.1(4) 58_566 . ?
C3 N3 C4 111.1(8) . . ?
C3 N3 Co1 122.9(7) . . ?
C4 N3 Co1 125.9(6) . . ?
O1 N4 O1 126.5(18) 55_575 . ?
O1 N4 C3 116.2(9) 55_575 . ?
O1 N4 C3 116.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C2 N1 C1 1.2(6) 58_566 . . . ?
C2 C2 N1 Co1 -168.3(4) 58_566 . . . ?
N1 C1 N1 C2 -2.2(10) 58_566 . . . ?
N2 C1 N1 C2 175.8(7) . . . . ?
N1 C1 N1 Co1 168.6(3) 58_566 . . . ?
N2 C1 N1 Co1 -13.3(10) . . . . ?
N1 Co1 N1 C2 -107.4(7) 32_665 . . . ?
N3 Co1 N1 C2 136.8(6) 32_665 . . . ?
N3 Co1 N1 C2 27.7(7) . . . . ?
N1 Co1 N1 C1 85.0(6) 32_665 . . . ?
N3 Co1 N1 C1 -30.8(8) 32_665 . . . ?
N3 Co1 N1 C1 -139.9(6) . . . . ?
N1 C1 N2 O2 -0.6(12) 58_566 . . . ?
N1 C1 N2 O2 -178.6(7) . . . . ?
N1 C1 N2 O2 178.6(7) 58_566 . . 58_566 ?
N1 C1 N2 O2 0.6(12) . . . 58_566 ?
N3 C3 N3 C4 3.1(12) 55_575 . . . ?
N4 C3 N3 C4 -176.7(10) . . . . ?
N3 C3 N3 Co1 -178.9(3) 55_575 . . . ?
N4 C3 N3 Co1 1.3(14) . . . . ?
C4 C4 N3 C3 -1.9(7) 55_575 . . . ?
C4 C4 N3 Co1 -179.8(3) 55_575 . . . ?
N1 Co1 N3 C3 -156.5(7) . . . . ?
N1 Co1 N3 C3 -38.6(8) 32_665 . . . ?
N3 Co1 N3 C3 71.0(7) 32_665 . . . ?
N1 Co1 N3 C4 21.2(6) . . . . ?
N1 Co1 N3 C4 139.1(6) 32_665 . . . ?
N3 Co1 N3 C4 -111.2(6) 32_665 . . . ?
N3 C3 N4 O1 -174.5(9) . . . 55_575 ?
N3 C3 N4 O1 5.7(18) 55_575 . . 55_575 ?
N3 C3 N4 O1 -5.7(18) . . . . ?
N3 C3 N4 O1 174.5(9) 55_575 . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        71.42
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.082