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


data_global
_journal_name_full               'RSC Advances'

_journal_coden_Cambridge         1500
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Gorska, Natalia'
_publ_contact_author_email       gorska@chem.sci.osaka-u.ac.jp

_publ_section_title              
;
Structure, Molecular Motion, and Phase Transition
of Highly Disordered Crystal [Co(NH3)6](ClO4)3
;
_publ_author_name                N.Gorska

# Attachment '- Co(NH3)6(ClO4)3_200K.cif'

data_Co-73
_database_code_depnum_ccdc_archive 'CCDC 853069'
#TrackingRef '- Co(NH3)6(ClO4)3_200K.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H18 Cl3 Co N6 O12'
_chemical_formula_sum            'H18 Cl3 Co N6 O12'
_chemical_formula_weight         459.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3'

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

_cell_length_a                   22.7660(6)
_cell_length_b                   22.7660(6)
_cell_length_c                   22.7660(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11799.4(5)
_cell_formula_units_Z            32
_cell_measurement_temperature    200
_cell_measurement_reflns_used    24937
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7488
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68241
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2267
_reflns_number_gt                2207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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^)+(0.1051P)^2^+219.8883P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'no H-Atoms'
_refine_ls_hydrogen_treatment    'no H-Atoms'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2267
_refine_ls_number_parameters     150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2785
_refine_ls_wR_factor_gt          0.2778
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.180
_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
O1 O 0.2824(3) 0.2851(3) 0.2105(3) 0.0218(16) Uiso 0.50 1 d P . .
O2 O 0.2098(4) 0.2098(4) 0.2098(4) 0.028(3) Uiso 0.50 3 d SP . .
O3 O 0.2137(2) 0.0422(2) 0.0373(2) 0.0351(12) Uani 1 1 d . . .
O4 O 0.28703(19) -0.0311(2) 0.03634(19) 0.0310(11) Uani 1 1 d . . .
O5 O 0.0900(2) 0.1606(2) 0.1647(2) 0.0374(12) Uani 1 1 d . . .
O6 O 0.0903(2) 0.0903(2) 0.0903(2) 0.0387(19) Uani 1 3 d S . .
O7 O 0.3738(6) 0.1920(6) 0.1147(6) 0.053(3) Uiso 0.489(4) 1 d P . .
O8 O 0.3715(5) 0.0630(6) 0.1157(5) 0.059(4) Uiso 0.52(2) 1 d P . .
O9 O 0.4418(4) 0.1289(4) 0.1161(4) 0.044(3) Uiso 0.65(2) 1 d P . .
O10 O 0.3120(8) 0.1244(8) 0.1152(8) 0.070(6) Uiso 0.43(2) 1 d P . .
O11 O 0.3677(8) 0.1234(8) 0.0512(9) 0.062(7) Uiso 0.36(2) 1 d P . .
O12 O 0.3738(4) 0.1269(4) 0.1870(4) 0.041(3) Uiso 0.604(19) 1 d P . .
O13 O 0.3433(8) 0.1697(8) 0.0936(8) 0.052(6) Uiso 0.33(2) 1 d P . .
O14 O 0.415(2) 0.165(2) 0.152(2) 0.08(2) Uiso 0.16(2) 1 d P . .
O15 O 0.4075(10) 0.0964(10) 0.0888(10) 0.043(8) Uiso 0.227(18) 1 d P . .
O16 O 0.3495(10) 0.0984(10) 0.1565(10) 0.042(8) Uiso 0.23(2) 1 d P . .
Cl1 Cl 0.2500 0.2500 0.2500 0.0163(7) Uani 1 6 d S . .
Cl2 Cl 0.2500 0.00724(9) 0.0000 0.0170(5) Uani 1 2 d S . .
Cl3 Cl 0.12746(6) 0.12746(6) 0.12746(6) 0.0190(6) Uani 1 3 d S . .
Cl4 Cl 0.37682(8) 0.12859(8) 0.12038(9) 0.0397(6) Uani 1 1 d . . .
N1 N 0.4133(2) 0.0006(2) 0.0005(2) 0.0243(11) Uani 1 1 d . . .
N2 N 0.3459(3) 0.0000 0.2500 0.0224(14) Uani 1 2 d S . .
N3 N 0.1728(3) 0.0000 0.2500 0.0197(13) Uani 1 2 d S . .
N4 N 0.2588(2) 0.0871(2) 0.2504(2) 0.0202(10) Uani 1 1 d . . .
N5 N 0.2590(2) -0.0010(2) 0.3367(2) 0.0207(10) Uani 1 1 d . . .
Co1 Co 0.5000 0.0000 0.0000 0.0143(5) Uani 1 6 d S . .
Co2 Co 0.25917(5) 0.0000 0.2500 0.0109(4) 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
O3 0.035(2) 0.039(3) 0.032(2) -0.0099(19) 0.0055(19) 0.010(2)
O4 0.031(2) 0.036(2) 0.025(2) 0.0056(18) -0.0022(18) 0.0047(19)
O5 0.038(3) 0.034(2) 0.041(3) -0.007(2) 0.011(2) 0.007(2)
O6 0.0387(19) 0.0387(19) 0.0387(19) -0.002(2) -0.002(2) -0.002(2)
Cl1 0.0163(7) 0.0163(7) 0.0163(7) 0.0002(6) 0.0002(6) 0.0002(6)
Cl2 0.0160(8) 0.0190(8) 0.0159(8) 0.000 0.0000(6) 0.000
Cl3 0.0190(6) 0.0190(6) 0.0190(6) 0.0031(5) 0.0031(5) 0.0031(5)
Cl4 0.0472(11) 0.0320(9) 0.0400(10) -0.0039(7) -0.0058(7) 0.0014(7)
N1 0.017(2) 0.029(2) 0.028(2) 0.001(2) 0.0009(18) -0.0010(18)
N2 0.013(3) 0.026(3) 0.028(3) 0.004(3) 0.000 0.000
N3 0.013(3) 0.023(3) 0.023(3) 0.001(2) 0.000 0.000
N4 0.023(2) 0.012(2) 0.026(2) 0.0002(17) 0.0011(18) -0.0036(17)
N5 0.024(2) 0.025(2) 0.013(2) 0.0010(17) -0.0027(17) -0.0034(18)
Co1 0.0143(5) 0.0143(5) 0.0143(5) -0.0007(3) 0.0007(3) -0.0007(3)
Co2 0.0100(5) 0.0110(5) 0.0116(5) -0.0004(3) 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
O1 Cl1 1.412(8) . ?
O1 O1 1.549(10) 23 ?
O1 O1 1.549(10) 21 ?
O2 Cl1 1.584(15) . ?
O3 Cl2 1.426(5) . ?
O4 Cl2 1.469(5) . ?
O5 Cl3 1.420(5) . ?
O6 Cl3 1.467(9) . ?
O7 O13 0.99(2) . ?
O7 O14 1.42(5) . ?
O7 Cl4 1.451(13) . ?
O8 O15 1.28(3) . ?
O8 O16 1.33(3) . ?
O8 Cl4 1.503(13) . ?
O9 O15 1.24(2) . ?
O9 O14 1.31(5) . ?
O9 Cl4 1.482(9) . ?
O10 O13 1.35(2) . ?
O10 O16 1.40(3) . ?
O10 Cl4 1.483(18) . ?
O11 O15 1.39(3) . ?
O11 O13 1.53(3) . ?
O11 Cl4 1.59(2) . ?
O12 O16 1.10(2) . ?
O12 O14 1.50(5) . ?
O12 Cl4 1.520(9) . ?
O13 Cl4 1.352(19) . ?
O14 Cl4 1.40(5) . ?
O15 Cl4 1.24(2) . ?
O16 Cl4 1.24(2) . ?
Cl1 O1 1.412(8) 23 ?
Cl1 O1 1.412(8) 33 ?
Cl1 O1 1.412(8) 37 ?
Cl1 O1 1.412(8) 21 ?
Cl1 O1 1.412(8) 35 ?
Cl1 O2 1.584(15) 37 ?
Cl2 O3 1.426(5) 43 ?
Cl2 O4 1.469(5) 43 ?
Cl3 O5 1.420(5) 35 ?
Cl3 O5 1.420(5) 33 ?
N1 Co1 1.973(5) . ?
N2 Co2 1.975(7) . ?
N3 Co2 1.967(6) . ?
N4 Co2 1.982(4) . ?
N5 Co2 1.974(5) . ?
Co1 N1 1.973(5) 36_655 ?
Co1 N1 1.973(5) 28_655 ?
Co1 N1 1.973(5) 25_655 ?
Co1 N1 1.973(5) 4 ?
Co1 N1 1.973(5) 12 ?
Co2 N5 1.974(5) 20_445 ?
Co2 N4 1.982(4) 20_445 ?

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
Cl1 O1 O1 56.73(13) . 23 ?
Cl1 O1 O1 56.73(13) . 21 ?
O1 O1 O1 99.3(7) 23 21 ?
O13 O7 O14 122(3) . . ?
O13 O7 Cl4 64.1(14) . . ?
O14 O7 Cl4 58(2) . . ?
O15 O8 O16 102.5(18) . . ?
O15 O8 Cl4 52.3(12) . . ?
O16 O8 Cl4 51.5(11) . . ?
O15 O9 O14 113(3) . . ?
O15 O9 Cl4 53.4(11) . . ?
O14 O9 Cl4 60(2) . . ?
O13 O10 O16 104.3(18) . . ?
O13 O10 Cl4 56.8(11) . . ?
O16 O10 Cl4 50.8(12) . . ?
O15 O11 O13 98.7(17) . . ?
O15 O11 Cl4 48.6(11) . . ?
O13 O11 Cl4 51.2(9) . . ?
O16 O12 O14 109(3) . . ?
O16 O12 Cl4 53.6(13) . . ?
O14 O12 Cl4 55(2) . . ?
O7 O13 O10 126(2) . . ?
O7 O13 Cl4 74.9(14) . . ?
O10 O13 Cl4 66.7(12) . . ?
O7 O13 O11 114.0(18) . . ?
O10 O13 O11 84.1(14) . . ?
Cl4 O13 O11 66.7(11) . . ?
O9 O14 Cl4 66(3) . . ?
O9 O14 O7 102(4) . . ?
Cl4 O14 O7 62(2) . . ?
O9 O14 O12 106(3) . . ?
Cl4 O14 O12 63(2) . . ?
O7 O14 O12 99(3) . . ?
Cl4 O15 O9 73.2(14) . . ?
Cl4 O15 O8 73.3(14) . . ?
O9 O15 O8 121(2) . . ?
Cl4 O15 O11 74.3(14) . . ?
O9 O15 O11 117(2) . . ?
O8 O15 O11 98.1(18) . . ?
O12 O16 Cl4 80.8(16) . . ?
O12 O16 O8 128(2) . . ?
Cl4 O16 O8 71.6(14) . . ?
O12 O16 O10 119(2) . . ?
Cl4 O16 O10 68.0(14) . . ?
O8 O16 O10 91.0(17) . . ?
O1 Cl1 O1 66.5(3) 23 33 ?
O1 Cl1 O1 113.5(3) 23 37 ?
O1 Cl1 O1 66.5(3) 33 37 ?
O1 Cl1 O1 66.5(3) 23 . ?
O1 Cl1 O1 113.5(3) 33 . ?
O1 Cl1 O1 180.0(7) 37 . ?
O1 Cl1 O1 113.5(3) 23 21 ?
O1 Cl1 O1 180.0(5) 33 21 ?
O1 Cl1 O1 113.5(3) 37 21 ?
O1 Cl1 O1 66.5(3) . 21 ?
O1 Cl1 O1 180.0(7) 23 35 ?
O1 Cl1 O1 113.5(3) 33 35 ?
O1 Cl1 O1 66.5(3) 37 35 ?
O1 Cl1 O1 113.5(3) . 35 ?
O1 Cl1 O1 66.5(3) 21 35 ?
O1 Cl1 O2 74.9(3) 23 . ?
O1 Cl1 O2 105.1(3) 33 . ?
O1 Cl1 O2 74.9(3) 37 . ?
O1 Cl1 O2 105.1(3) . . ?
O1 Cl1 O2 74.9(3) 21 . ?
O1 Cl1 O2 105.1(3) 35 . ?
O1 Cl1 O2 105.1(3) 23 37 ?
O1 Cl1 O2 74.9(3) 33 37 ?
O1 Cl1 O2 105.1(3) 37 37 ?
O1 Cl1 O2 74.9(3) . 37 ?
O1 Cl1 O2 105.1(3) 21 37 ?
O1 Cl1 O2 74.9(3) 35 37 ?
O2 Cl1 O2 180.0(10) . 37 ?
O3 Cl2 O3 112.2(4) . 43 ?
O3 Cl2 O4 109.5(2) . 43 ?
O3 Cl2 O4 109.2(2) 43 43 ?
O3 Cl2 O4 109.2(2) . . ?
O3 Cl2 O4 109.5(2) 43 . ?
O4 Cl2 O4 107.1(4) 43 . ?
O5 Cl3 O5 111.2(2) 35 33 ?
O5 Cl3 O5 111.2(2) 35 . ?
O5 Cl3 O5 111.2(2) 33 . ?
O5 Cl3 O6 107.7(2) 35 . ?
O5 Cl3 O6 107.7(2) 33 . ?
O5 Cl3 O6 107.7(2) . . ?
O16 Cl4 O15 109.8(15) . . ?
O16 Cl4 O13 113.6(13) . . ?
O15 Cl4 O13 117.7(13) . . ?
O16 Cl4 O14 107(2) . . ?
O15 Cl4 O14 107(2) . . ?
O13 Cl4 O14 100(2) . . ?
O16 Cl4 O7 126.0(12) . . ?
O15 Cl4 O7 124.2(12) . . ?
O13 Cl4 O7 41.0(8) . . ?
O14 Cl4 O7 60(2) . . ?
O16 Cl4 O9 123.2(11) . . ?
O15 Cl4 O9 53.4(11) . . ?
O13 Cl4 O9 122.0(8) . . ?
O14 Cl4 O9 54(2) . . ?
O7 Cl4 O9 92.1(6) . . ?
O16 Cl4 O10 61.2(12) . . ?
O15 Cl4 O10 118.4(13) . . ?
O13 Cl4 O10 56.5(10) . . ?
O14 Cl4 O10 134(2) . . ?
O7 Cl4 O10 90.6(9) . . ?
O9 Cl4 O10 171.0(8) . . ?
O16 Cl4 O8 56.9(11) . . ?
O15 Cl4 O8 54.4(12) . . ?
O13 Cl4 O8 127.6(10) . . ?
O14 Cl4 O8 132(2) . . ?
O7 Cl4 O8 168.3(7) . . ?
O9 Cl4 O8 94.7(6) . . ?
O10 Cl4 O8 81.4(8) . . ?
O16 Cl4 O12 45.6(11) . . ?
O15 Cl4 O12 126.1(11) . . ?
O13 Cl4 O12 116.3(8) . . ?
O14 Cl4 O12 62(2) . . ?
O7 Cl4 O12 96.4(6) . . ?
O9 Cl4 O12 96.4(5) . . ?
O10 Cl4 O12 91.9(7) . . ?
O8 Cl4 O12 92.4(6) . . ?
O16 Cl4 O11 123.3(13) . . ?
O15 Cl4 O11 57.1(12) . . ?
O13 Cl4 O11 62.1(10) . . ?
O14 Cl4 O11 130(2) . . ?
O7 Cl4 O11 88.8(9) . . ?
O9 Cl4 O11 93.8(7) . . ?
O10 Cl4 O11 77.7(10) . . ?
O8 Cl4 O11 81.1(8) . . ?
O12 Cl4 O11 168.4(8) . . ?
N1 Co1 N1 90.0(2) 36_655 28_655 ?
N1 Co1 N1 90.0(2) 36_655 25_655 ?
N1 Co1 N1 90.0(2) 28_655 25_655 ?
N1 Co1 N1 90.0(2) 36_655 4 ?
N1 Co1 N1 180.000(2) 28_655 4 ?
N1 Co1 N1 90.0(2) 25_655 4 ?
N1 Co1 N1 90.0(2) 36_655 . ?
N1 Co1 N1 90.0(2) 28_655 . ?
N1 Co1 N1 180.0 25_655 . ?
N1 Co1 N1 90.0(2) 4 . ?
N1 Co1 N1 180.0 36_655 12 ?
N1 Co1 N1 90.0(2) 28_655 12 ?
N1 Co1 N1 90.0(2) 25_655 12 ?
N1 Co1 N1 90.0(2) 4 12 ?
N1 Co1 N1 90.0(2) . 12 ?
N3 Co2 N5 89.91(14) . 20_445 ?
N3 Co2 N5 89.91(14) . . ?
N5 Co2 N5 179.8(3) 20_445 . ?
N3 Co2 N2 180.0 . . ?
N5 Co2 N2 90.09(14) 20_445 . ?
N5 Co2 N2 90.09(14) . . ?
N3 Co2 N4 89.77(14) . 20_445 ?
N5 Co2 N4 90.35(19) 20_445 20_445 ?
N5 Co2 N4 89.65(19) . 20_445 ?
N2 Co2 N4 90.23(14) . 20_445 ?
N3 Co2 N4 89.77(14) . . ?
N5 Co2 N4 89.64(19) 20_445 . ?
N5 Co2 N4 90.35(19) . . ?
N2 Co2 N4 90.23(14) . . ?
N4 Co2 N4 179.5(3) 20_445 . ?

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
O14 O7 O13 O10 40(4) . . . . ?
Cl4 O7 O13 O10 45.3(19) . . . . ?
O14 O7 O13 Cl4 -5(3) . . . . ?
O14 O7 O13 O11 -60(3) . . . . ?
Cl4 O7 O13 O11 -55.4(14) . . . . ?
O16 O10 O13 O7 -29(3) . . . . ?
Cl4 O10 O13 O7 -48(2) . . . . ?
O16 O10 O13 Cl4 19.1(13) . . . . ?
O16 O10 O13 O11 86.3(16) . . . . ?
Cl4 O10 O13 O11 67.2(10) . . . . ?
O15 O11 O13 O7 49(2) . . . . ?
Cl4 O11 O13 O7 59.9(17) . . . . ?
O15 O11 O13 O10 -78.1(17) . . . . ?
Cl4 O11 O13 O10 -67.2(11) . . . . ?
O15 O11 O13 Cl4 -10.9(14) . . . . ?
O15 O9 O14 Cl4 -1(3) . . . . ?
O15 O9 O14 O7 -53(4) . . . . ?
Cl4 O9 O14 O7 -52(2) . . . . ?
O15 O9 O14 O12 49(4) . . . . ?
Cl4 O9 O14 O12 51(2) . . . . ?
O13 O7 O14 O9 60(4) . . . . ?
Cl4 O7 O14 O9 55(2) . . . . ?
O13 O7 O14 Cl4 5(3) . . . . ?
O13 O7 O14 O12 -48(4) . . . . ?
Cl4 O7 O14 O12 -53(2) . . . . ?
O16 O12 O14 O9 -47(4) . . . . ?
Cl4 O12 O14 O9 -53(2) . . . . ?
O16 O12 O14 Cl4 5(2) . . . . ?
O16 O12 O14 O7 57(3) . . . . ?
Cl4 O12 O14 O7 52(2) . . . . ?
O14 O9 O15 Cl4 1(3) . . . . ?
O14 O9 O15 O8 -56(3) . . . . ?
Cl4 O9 O15 O8 -57.7(18) . . . . ?
O14 O9 O15 O11 63(3) . . . . ?
Cl4 O9 O15 O11 61.9(17) . . . . ?
O16 O8 O15 Cl4 -12.4(15) . . . . ?
O16 O8 O15 O9 45(3) . . . . ?
Cl4 O8 O15 O9 57.7(17) . . . . ?
O16 O8 O15 O11 -83.2(19) . . . . ?
Cl4 O8 O15 O11 -70.8(14) . . . . ?
O13 O11 O15 Cl4 11.3(14) . . . . ?
O13 O11 O15 O9 -50(2) . . . . ?
Cl4 O11 O15 O9 -61.3(17) . . . . ?
O13 O11 O15 O8 81.3(18) . . . . ?
Cl4 O11 O15 O8 70.0(14) . . . . ?
O14 O12 O16 Cl4 -5(2) . . . . ?
O14 O12 O16 O8 53(3) . . . . ?
Cl4 O12 O16 O8 58(2) . . . . ?
O14 O12 O16 O10 -64(3) . . . . ?
Cl4 O12 O16 O10 -58.6(18) . . . . ?
O15 O8 O16 O12 -49(3) . . . . ?
Cl4 O8 O16 O12 -62(2) . . . . ?
O15 O8 O16 Cl4 12.6(16) . . . . ?
O15 O8 O16 O10 79.0(18) . . . . ?
Cl4 O8 O16 O10 66.4(13) . . . . ?
O13 O10 O16 O12 45(3) . . . . ?
Cl4 O10 O16 O12 65(2) . . . . ?
O13 O10 O16 Cl4 -20.7(14) . . . . ?
O13 O10 O16 O8 -90.3(17) . . . . ?
Cl4 O10 O16 O8 -69.7(13) . . . . ?
O1 O1 Cl1 O1 131.4(9) 21 . . 23 ?
O1 O1 Cl1 O1 48.6(9) 23 . . 33 ?
O1 O1 Cl1 O1 180.0 21 . . 33 ?
O1 O1 Cl1 O1 -176.4(6) 23 . . 37 ?
O1 O1 Cl1 O1 -45.1(4) 21 . . 37 ?
O1 O1 Cl1 O1 -131.4(9) 23 . . 21 ?
O1 O1 Cl1 O1 180.0 23 . . 35 ?
O1 O1 Cl1 O1 -48.6(9) 21 . . 35 ?
O1 O1 Cl1 O2 -65.7(4) 23 . . . ?
O1 O1 Cl1 O2 65.7(4) 21 . . . ?
O1 O1 Cl1 O2 114.3(4) 23 . . 37 ?
O1 O1 Cl1 O2 -114.3(4) 21 . . 37 ?
O12 O16 Cl4 O15 121.5(15) . . . . ?
O8 O16 Cl4 O15 -13.4(17) . . . . ?
O10 O16 Cl4 O15 -112.3(15) . . . . ?
O12 O16 Cl4 O13 -104.4(14) . . . . ?
O8 O16 Cl4 O13 120.7(12) . . . . ?
O10 O16 Cl4 O13 21.8(15) . . . . ?
O12 O16 Cl4 O14 5(3) . . . . ?
O8 O16 Cl4 O14 -129(2) . . . . ?
O10 O16 Cl4 O14 132(2) . . . . ?
O12 O16 Cl4 O7 -58.9(18) . . . . ?
O8 O16 Cl4 O7 166.2(9) . . . . ?
O10 O16 Cl4 O7 67.3(15) . . . . ?
O12 O16 Cl4 O9 63.0(16) . . . . ?
O8 O16 Cl4 O9 -72.0(13) . . . . ?
O10 O16 Cl4 O9 -170.8(9) . . . . ?
O12 O16 Cl4 O10 -126.2(17) . . . . ?
O8 O16 Cl4 O10 98.9(14) . . . . ?
O12 O16 Cl4 O8 134.9(17) . . . . ?
O10 O16 Cl4 O8 -98.9(14) . . . . ?
O8 O16 Cl4 O12 -134.9(17) . . . . ?
O10 O16 Cl4 O12 126.2(17) . . . . ?
O12 O16 Cl4 O11 -175.4(10) . . . . ?
O8 O16 Cl4 O11 49.6(16) . . . . ?
O10 O16 Cl4 O11 -49.2(16) . . . . ?
O9 O15 Cl4 O16 -117.2(14) . . . . ?
O8 O15 Cl4 O16 13.8(17) . . . . ?
O11 O15 Cl4 O16 117.6(15) . . . . ?
O9 O15 Cl4 O13 110.8(13) . . . . ?
O8 O15 Cl4 O13 -118.1(13) . . . . ?
O11 O15 Cl4 O13 -14.4(18) . . . . ?
O9 O15 Cl4 O14 -1(3) . . . . ?
O8 O15 Cl4 O14 130(2) . . . . ?
O11 O15 Cl4 O14 -126(2) . . . . ?
O9 O15 Cl4 O7 63.2(15) . . . . ?
O8 O15 Cl4 O7 -165.8(9) . . . . ?
O11 O15 Cl4 O7 -62.1(16) . . . . ?
O8 O15 Cl4 O9 131.0(16) . . . . ?
O11 O15 Cl4 O9 -125.3(17) . . . . ?
O9 O15 Cl4 O10 175.7(9) . . . . ?
O8 O15 Cl4 O10 -53.3(16) . . . . ?
O11 O15 Cl4 O10 50.4(16) . . . . ?
O9 O15 Cl4 O8 -131.0(16) . . . . ?
O11 O15 Cl4 O8 103.7(16) . . . . ?
O9 O15 Cl4 O12 -68.3(15) . . . . ?
O8 O15 Cl4 O12 62.7(15) . . . . ?
O11 O15 Cl4 O12 166.5(9) . . . . ?
O9 O15 Cl4 O11 125.3(17) . . . . ?
O8 O15 Cl4 O11 -103.7(16) . . . . ?
O7 O13 Cl4 O16 118.3(17) . . . . ?
O10 O13 Cl4 O16 -23.0(16) . . . . ?
O11 O13 Cl4 O16 -116.6(14) . . . . ?
O7 O13 Cl4 O15 -111.4(17) . . . . ?
O10 O13 Cl4 O15 107.3(16) . . . . ?
O11 O13 Cl4 O15 13.7(17) . . . . ?
O7 O13 Cl4 O14 4(2) . . . . ?
O10 O13 Cl4 O14 -137(2) . . . . ?
O11 O13 Cl4 O14 129(2) . . . . ?
O10 O13 Cl4 O7 -141.3(17) . . . . ?
O11 O13 Cl4 O7 125.1(16) . . . . ?
O7 O13 Cl4 O9 -49.2(15) . . . . ?
O10 O13 Cl4 O9 169.5(9) . . . . ?
O11 O13 Cl4 O9 75.9(11) . . . . ?
O7 O13 Cl4 O10 141.3(17) . . . . ?
O11 O13 Cl4 O10 -93.6(13) . . . . ?
O7 O13 Cl4 O8 -176.2(10) . . . . ?
O10 O13 Cl4 O8 42.5(14) . . . . ?
O11 O13 Cl4 O8 -51.1(13) . . . . ?
O7 O13 Cl4 O12 67.8(14) . . . . ?
O10 O13 Cl4 O12 -73.5(12) . . . . ?
O11 O13 Cl4 O12 -167.1(8) . . . . ?
O7 O13 Cl4 O11 -125.1(16) . . . . ?
O10 O13 Cl4 O11 93.6(13) . . . . ?
O9 O14 Cl4 O16 119.0(18) . . . . ?
O7 O14 Cl4 O16 -122.1(16) . . . . ?
O12 O14 Cl4 O16 -4(2) . . . . ?
O9 O14 Cl4 O15 1(3) . . . . ?
O7 O14 Cl4 O15 120.1(16) . . . . ?
O12 O14 Cl4 O15 -122.2(16) . . . . ?
O9 O14 Cl4 O13 -122.2(16) . . . . ?
O7 O14 Cl4 O13 -3.3(19) . . . . ?
O12 O14 Cl4 O13 114.3(13) . . . . ?
O9 O14 Cl4 O7 -119(3) . . . . ?
O12 O14 Cl4 O7 118(2) . . . . ?
O7 O14 Cl4 O9 119(3) . . . . ?
O12 O14 Cl4 O9 -123(2) . . . . ?
O9 O14 Cl4 O10 -174.9(12) . . . . ?
O7 O14 Cl4 O10 -56(3) . . . . ?
O12 O14 Cl4 O10 62(3) . . . . ?
O9 O14 Cl4 O8 58(3) . . . . ?
O7 O14 Cl4 O8 177.3(11) . . . . ?
O12 O14 Cl4 O8 -65(3) . . . . ?
O9 O14 Cl4 O12 123(2) . . . . ?
O7 O14 Cl4 O12 -118(2) . . . . ?
O9 O14 Cl4 O11 -60(3) . . . . ?
O7 O14 Cl4 O11 59(3) . . . . ?
O12 O14 Cl4 O11 176.6(11) . . . . ?
O13 O7 Cl4 O16 -85.3(19) . . . . ?
O14 O7 Cl4 O16 90(3) . . . . ?
O13 O7 Cl4 O15 94.3(19) . . . . ?
O14 O7 Cl4 O15 -91(3) . . . . ?
O14 O7 Cl4 O13 175(3) . . . . ?
O13 O7 Cl4 O14 -175(3) . . . . ?
O13 O7 Cl4 O9 140.1(13) . . . . ?
O14 O7 Cl4 O9 -45(2) . . . . ?
O13 O7 Cl4 O10 -31.4(15) . . . . ?
O14 O7 Cl4 O10 144(3) . . . . ?
O13 O7 Cl4 O8 15(4) . . . . ?
O14 O7 Cl4 O8 -170(4) . . . . ?
O13 O7 Cl4 O12 -123.3(13) . . . . ?
O14 O7 Cl4 O12 52(2) . . . . ?
O13 O7 Cl4 O11 46.3(14) . . . . ?
O14 O7 Cl4 O11 -139(3) . . . . ?
O15 O9 Cl4 O16 91.1(19) . . . . ?
O14 O9 Cl4 O16 -87(3) . . . . ?
O14 O9 Cl4 O15 -179(3) . . . . ?
O15 O9 Cl4 O13 -102.6(17) . . . . ?
O14 O9 Cl4 O13 79(3) . . . . ?
O15 O9 Cl4 O14 179(3) . . . . ?
O15 O9 Cl4 O7 -132.4(15) . . . . ?
O14 O9 Cl4 O7 49(3) . . . . ?
O15 O9 Cl4 O10 -25(5) . . . . ?
O14 O9 Cl4 O10 156(5) . . . . ?
O15 O9 Cl4 O8 38.0(15) . . . . ?
O14 O9 Cl4 O8 -141(3) . . . . ?
O15 O9 Cl4 O12 130.9(14) . . . . ?
O14 O9 Cl4 O12 -48(3) . . . . ?
O15 O9 Cl4 O11 -43.4(15) . . . . ?
O14 O9 Cl4 O11 138(3) . . . . ?
O13 O10 Cl4 O16 155.9(17) . . . . ?
O13 O10 Cl4 O15 -106.0(16) . . . . ?
O16 O10 Cl4 O15 98.2(18) . . . . ?
O16 O10 Cl4 O13 -155.9(17) . . . . ?
O13 O10 Cl4 O14 70(3) . . . . ?
O16 O10 Cl4 O14 -86(3) . . . . ?
O13 O10 Cl4 O7 24.2(11) . . . . ?
O16 O10 Cl4 O7 -131.7(14) . . . . ?
O13 O10 Cl4 O9 -83(5) . . . . ?
O16 O10 Cl4 O9 121(5) . . . . ?
O13 O10 Cl4 O8 -147.2(12) . . . . ?
O16 O10 Cl4 O8 56.9(13) . . . . ?
O13 O10 Cl4 O12 120.6(11) . . . . ?
O16 O10 Cl4 O12 -35.2(13) . . . . ?
O13 O10 Cl4 O11 -64.5(12) . . . . ?
O16 O10 Cl4 O11 139.6(15) . . . . ?
O15 O8 Cl4 O16 -164.4(19) . . . . ?
O16 O8 Cl4 O15 164.4(19) . . . . ?
O15 O8 Cl4 O13 99.8(17) . . . . ?
O16 O8 Cl4 O13 -95.8(16) . . . . ?
O15 O8 Cl4 O14 -81(3) . . . . ?
O16 O8 Cl4 O14 83(3) . . . . ?
O15 O8 Cl4 O7 87(4) . . . . ?
O16 O8 Cl4 O7 -108(4) . . . . ?
O15 O8 Cl4 O9 -37.4(14) . . . . ?
O16 O8 Cl4 O9 127.0(13) . . . . ?
O15 O8 Cl4 O10 134.5(16) . . . . ?
O16 O8 Cl4 O10 -61.1(14) . . . . ?
O15 O8 Cl4 O12 -134.0(14) . . . . ?
O16 O8 Cl4 O12 30.4(13) . . . . ?
O15 O8 Cl4 O11 55.7(15) . . . . ?
O16 O8 Cl4 O11 -139.9(15) . . . . ?
O14 O12 Cl4 O16 174(3) . . . . ?
O16 O12 Cl4 O15 -83(2) . . . . ?
O14 O12 Cl4 O15 91(3) . . . . ?
O16 O12 Cl4 O13 98.1(17) . . . . ?
O14 O12 Cl4 O13 -88(3) . . . . ?
O16 O12 Cl4 O14 -174(3) . . . . ?
O16 O12 Cl4 O7 135.8(16) . . . . ?
O14 O12 Cl4 O7 -50(2) . . . . ?
O16 O12 Cl4 O9 -131.4(15) . . . . ?
O14 O12 Cl4 O9 43(2) . . . . ?
O16 O12 Cl4 O10 45.0(16) . . . . ?
O14 O12 Cl4 O10 -141(2) . . . . ?
O16 O12 Cl4 O8 -36.4(15) . . . . ?
O14 O12 Cl4 O8 138(2) . . . . ?
O16 O12 Cl4 O11 19(4) . . . . ?
O14 O12 Cl4 O11 -167(4) . . . . ?
O15 O11 Cl4 O16 -93.3(19) . . . . ?
O13 O11 Cl4 O16 101.1(16) . . . . ?
O13 O11 Cl4 O15 -165.5(18) . . . . ?
O15 O11 Cl4 O13 165.5(18) . . . . ?
O15 O11 Cl4 O14 85(3) . . . . ?
O13 O11 Cl4 O14 -80(3) . . . . ?
O15 O11 Cl4 O7 133.1(15) . . . . ?
O13 O11 Cl4 O7 -32.5(10) . . . . ?
O15 O11 Cl4 O9 41.1(15) . . . . ?
O13 O11 Cl4 O9 -124.5(10) . . . . ?
O15 O11 Cl4 O10 -136.1(16) . . . . ?
O13 O11 Cl4 O10 58.3(11) . . . . ?
O15 O11 Cl4 O8 -53.1(15) . . . . ?
O13 O11 Cl4 O8 141.4(11) . . . . ?
O15 O11 Cl4 O12 -110(4) . . . . ?
O13 O11 Cl4 O12 85(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.185
_publ_section_references         
;Wakita, K. (2001). Yadokari-XG. Software for Crystal Structure Analyses. \nRele
;
_chemical_absolute_configuration ?

# Attachment '- Co(NH3)6(ClO4)3_340K.cif'

data_co+67
_database_code_depnum_ccdc_archive 'CCDC 853070'
#TrackingRef '- Co(NH3)6(ClO4)3_340K.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H18 Cl3 Co N6 O12'
_chemical_formula_sum            'H18 Cl3 Co N6 O12'
_chemical_formula_weight         459.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'

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

_cell_length_a                   11.455(3)
_cell_length_b                   11.455(3)
_cell_length_c                   11.455(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1503.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    340
_cell_measurement_reflns_used    5280
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      34.90

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      340
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5305
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         34.89
_reflns_number_total             208
_reflns_number_gt                205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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^)+(0.1460P)^2^+1.2564P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'no H-atoms'
_refine_ls_hydrogen_treatment    'no H-atoms'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         208
_refine_ls_number_parameters     20
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0.001
_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 0.0000 0.0000 0.0000 0.0276(6) Uani 1 48 d S . .
Cl2 Cl 0.2500 0.2500 0.2500 0.0496(9) Uani 1 24 d S . .
Cl1 Cl 0.5000 0.0000 0.0000 0.0357(7) Uani 1 48 d S . .
N1 N 0.1725(4) 0.0000 0.0000 0.0431(10) Uani 1 8 d S . .
O1 O 0.4270(5) 0.0730(5) 0.0730(5) 0.063(3) Uani 0.50 6 d SP . .
O2 O 0.1196(13) 0.2500 0.2500 0.083(5) Uani 0.3493(7) 4 d SP . .
O3 O 0.1814(8) 0.1814(8) 0.1814(8) 0.101(4) Uani 0.4761(10) 6 d SP . .

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 0.0276(6) 0.0276(6) 0.0276(6) 0.000 0.000 0.000
Cl2 0.0496(9) 0.0496(9) 0.0496(9) 0.000 0.000 0.000
Cl1 0.0357(7) 0.0357(7) 0.0357(7) 0.000 0.000 0.000
N1 0.0296(16) 0.0499(15) 0.0499(15) 0.000 0.000 0.000
O1 0.063(3) 0.063(3) 0.063(3) -0.010(2) 0.010(2) 0.010(2)
O2 0.044(7) 0.102(8) 0.102(8) -0.011(7) 0.000 0.000
O3 0.101(4) 0.101(4) 0.101(4) -0.012(5) -0.012(5) -0.012(5)

_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 1.976(4) 97 ?
Co1 N1 1.976(4) 100 ?
Co1 N1 1.976(4) . ?
Co1 N1 1.976(4) 3 ?
Co1 N1 1.976(4) 99 ?
Co1 N1 1.976(4) 4 ?
Cl2 O3 1.360(16) . ?
Cl2 O3 1.360(16) 172 ?
Cl2 O3 1.360(16) 147 ?
Cl2 O3 1.360(16) 126 ?
Cl2 O2 1.493(15) 149 ?
Cl2 O2 1.493(15) . ?
Cl2 O2 1.493(15) 176 ?
Cl2 O2 1.493(15) 58 ?
Cl2 O2 1.493(15) 172 ?
Cl2 O2 1.493(15) 147 ?
Cl1 O1 1.448(9) 56 ?
Cl1 O1 1.448(9) 152_554 ?
Cl1 O1 1.448(9) 150 ?
Cl1 O1 1.448(9) 97_655 ?
Cl1 O1 1.448(9) 101_655 ?
Cl1 O1 1.448(9) 5 ?
Cl1 O1 1.448(9) . ?
Cl1 O1 1.448(9) 54_554 ?
O1 O1 1.672(11) 56 ?
O1 O1 1.672(11) 54_554 ?
O1 O1 1.672(11) 5 ?
O2 O3 1.317(10) 126 ?
O2 O3 1.317(10) . ?
O3 O2 1.317(10) 58 ?
O3 O2 1.317(10) 176 ?

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 90.0 97 100 ?
N1 Co1 N1 180.0 97 . ?
N1 Co1 N1 90.0 100 . ?
N1 Co1 N1 90.0 97 3 ?
N1 Co1 N1 90.0 100 3 ?
N1 Co1 N1 90.0 . 3 ?
N1 Co1 N1 90.0 97 99 ?
N1 Co1 N1 90.0 100 99 ?
N1 Co1 N1 90.0 . 99 ?
N1 Co1 N1 180.0 3 99 ?
N1 Co1 N1 90.0 97 4 ?
N1 Co1 N1 180.0 100 4 ?
N1 Co1 N1 90.0 . 4 ?
N1 Co1 N1 90.0 3 4 ?
N1 Co1 N1 90.0 99 4 ?
O3 Cl2 O3 109.471(1) . 172 ?
O3 Cl2 O3 109.5 . 147 ?
O3 Cl2 O3 109.471(3) 172 147 ?
O3 Cl2 O3 109.5 . 126 ?
O3 Cl2 O3 109.471(1) 172 126 ?
O3 Cl2 O3 109.5 147 126 ?
O3 Cl2 O2 125.3 . 149 ?
O3 Cl2 O2 54.736(1) 172 149 ?
O3 Cl2 O2 54.736(1) 147 149 ?
O3 Cl2 O2 125.264(2) 126 149 ?
O3 Cl2 O2 54.736(1) . . ?
O3 Cl2 O2 125.264(1) 172 . ?
O3 Cl2 O2 125.264(2) 147 . ?
O3 Cl2 O2 54.736(1) 126 . ?
O2 Cl2 O2 180.0 149 . ?
O3 Cl2 O2 54.7 . 176 ?
O3 Cl2 O2 54.736(1) 172 176 ?
O3 Cl2 O2 125.264(1) 147 176 ?
O3 Cl2 O2 125.264(1) 126 176 ?
O2 Cl2 O2 90.000(1) 149 176 ?
O2 Cl2 O2 90.000(1) . 176 ?
O3 Cl2 O2 54.736(1) . 58 ?
O3 Cl2 O2 125.264(1) 172 58 ?
O3 Cl2 O2 54.7 147 58 ?
O3 Cl2 O2 125.264(2) 126 58 ?
O2 Cl2 O2 90.000(1) 149 58 ?
O2 Cl2 O2 90.000(2) . 58 ?
O2 Cl2 O2 90.000(1) 176 58 ?
O3 Cl2 O2 125.264(1) . 172 ?
O3 Cl2 O2 54.736(1) 172 172 ?
O3 Cl2 O2 125.264(2) 147 172 ?
O3 Cl2 O2 54.736(1) 126 172 ?
O2 Cl2 O2 90.000(2) 149 172 ?
O2 Cl2 O2 90.000(1) . 172 ?
O2 Cl2 O2 90.0 176 172 ?
O2 Cl2 O2 180.000(3) 58 172 ?
O3 Cl2 O2 125.264(2) . 147 ?
O3 Cl2 O2 125.264(2) 172 147 ?
O3 Cl2 O2 54.7 147 147 ?
O3 Cl2 O2 54.7 126 147 ?
O2 Cl2 O2 90.000(1) 149 147 ?
O2 Cl2 O2 90.000(1) . 147 ?
O2 Cl2 O2 180.000(1) 176 147 ?
O2 Cl2 O2 90.000(1) 58 147 ?
O2 Cl2 O2 90.0 172 147 ?
O1 Cl1 O1 180.0(10) 56 152_554 ?
O1 Cl1 O1 70.5 56 150 ?
O1 Cl1 O1 109.5 152_554 150 ?
O1 Cl1 O1 109.471(1) 56 97_655 ?
O1 Cl1 O1 70.5 152_554 97_655 ?
O1 Cl1 O1 70.5 150 97_655 ?
O1 Cl1 O1 70.5 56 101_655 ?
O1 Cl1 O1 109.5 152_554 101_655 ?
O1 Cl1 O1 109.5 150 101_655 ?
O1 Cl1 O1 70.5 97_655 101_655 ?
O1 Cl1 O1 109.5 56 5 ?
O1 Cl1 O1 70.5 152_554 5 ?
O1 Cl1 O1 70.5 150 5 ?
O1 Cl1 O1 109.5 97_655 5 ?
O1 Cl1 O1 180.0(10) 101_655 5 ?
O1 Cl1 O1 70.5 56 . ?
O1 Cl1 O1 109.471(1) 152_554 . ?
O1 Cl1 O1 109.5 150 . ?
O1 Cl1 O1 180.0(10) 97_655 . ?
O1 Cl1 O1 109.5 101_655 . ?
O1 Cl1 O1 70.5 5 . ?
O1 Cl1 O1 109.5 56 54_554 ?
O1 Cl1 O1 70.5 152_554 54_554 ?
O1 Cl1 O1 180.0(10) 150 54_554 ?
O1 Cl1 O1 109.5 97_655 54_554 ?
O1 Cl1 O1 70.5 101_655 54_554 ?
O1 Cl1 O1 109.5 5 54_554 ?
O1 Cl1 O1 70.5 . 54_554 ?
Cl1 O1 O1 54.736(1) . 56 ?
Cl1 O1 O1 54.7 . 54_554 ?
O1 O1 O1 90.0 56 54_554 ?
Cl1 O1 O1 54.7 . 5 ?
O1 O1 O1 90.0 56 5 ?
O1 O1 O1 90.0 54_554 5 ?
O3 O2 O3 115.0(17) 126 . ?
O3 O2 Cl2 57.5(8) 126 . ?
O3 O2 Cl2 57.5(8) . . ?
O2 O3 O2 106.6(9) 58 176 ?
O2 O3 O2 106.6(9) 58 . ?
O2 O3 O2 106.6(9) 176 . ?
O2 O3 Cl2 67.8(8) 58 . ?
O2 O3 Cl2 67.8(8) 176 . ?
O2 O3 Cl2 67.8(8) . . ?

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
O1 Cl1 O1 O1 180.0 152_554 . . 56 ?
O1 Cl1 O1 O1 60.0 150 . . 56 ?
O1 Cl1 O1 O1 180.0 97_655 . . 56 ?
O1 Cl1 O1 O1 -60.0 101_655 . . 56 ?
O1 Cl1 O1 O1 120.0 5 . . 56 ?
O1 Cl1 O1 O1 -120.0 54_554 . . 56 ?
O1 Cl1 O1 O1 120.0 56 . . 54_554 ?
O1 Cl1 O1 O1 -60.0 152_554 . . 54_554 ?
O1 Cl1 O1 O1 180.0 150 . . 54_554 ?
O1 Cl1 O1 O1 -60(100) 97_655 . . 54_554 ?
O1 Cl1 O1 O1 60.0 101_655 . . 54_554 ?
O1 Cl1 O1 O1 -120.0 5 . . 54_554 ?
O1 Cl1 O1 O1 -120.0 56 . . 5 ?
O1 Cl1 O1 O1 60.0 152_554 . . 5 ?
O1 Cl1 O1 O1 -60.0 150 . . 5 ?
O1 Cl1 O1 O1 60(100) 97_655 . . 5 ?
O1 Cl1 O1 O1 180.0 101_655 . . 5 ?
O1 Cl1 O1 O1 120.0 54_554 . . 5 ?
O3 Cl2 O2 O3 180.000(1) . . . 126 ?
O3 Cl2 O2 O3 -90.000(1) 172 . . 126 ?
O3 Cl2 O2 O3 90.000(1) 147 . . 126 ?
O2 Cl2 O2 O3 0(100) 149 . . 126 ?
O2 Cl2 O2 O3 -135.000(1) 176 . . 126 ?
O2 Cl2 O2 O3 135.0 58 . . 126 ?
O2 Cl2 O2 O3 -45.0 172 . . 126 ?
O2 Cl2 O2 O3 45.000(2) 147 . . 126 ?
O3 Cl2 O2 O3 90.0 172 . . . ?
O3 Cl2 O2 O3 -90.0 147 . . . ?
O3 Cl2 O2 O3 180.0 126 . . . ?
O2 Cl2 O2 O3 0(100) 149 . . . ?
O2 Cl2 O2 O3 45.0 176 . . . ?
O2 Cl2 O2 O3 -45.0 58 . . . ?
O2 Cl2 O2 O3 135.0 172 . . . ?
O2 Cl2 O2 O3 -135.0 147 . . . ?
O3 O2 O3 O2 56.8(10) 126 . . 58 ?
Cl2 O2 O3 O2 56.8(10) . . . 58 ?
O3 O2 O3 O2 -56.8(10) 126 . . 176 ?
Cl2 O2 O3 O2 -56.8(10) . . . 176 ?
O3 O2 O3 Cl2 0.0 126 . . . ?
O3 Cl2 O3 O2 120.0 172 . . 58 ?
O3 Cl2 O3 O2 0.0 147 . . 58 ?
O3 Cl2 O3 O2 -120.0 126 . . 58 ?
O2 Cl2 O3 O2 60.0 149 . . 58 ?
O2 Cl2 O3 O2 -120.0 . . . 58 ?
O2 Cl2 O3 O2 120.0 176 . . 58 ?
O2 Cl2 O3 O2 180.000(1) 172 . . 58 ?
O2 Cl2 O3 O2 -60.0 147 . . 58 ?
O3 Cl2 O3 O2 0.0 172 . . 176 ?
O3 Cl2 O3 O2 -120.0 147 . . 176 ?
O3 Cl2 O3 O2 120.0 126 . . 176 ?
O2 Cl2 O3 O2 -60.0 149 . . 176 ?
O2 Cl2 O3 O2 120.0 . . . 176 ?
O2 Cl2 O3 O2 -120.0 58 . . 176 ?
O2 Cl2 O3 O2 60.0 172 . . 176 ?
O2 Cl2 O3 O2 180.000(1) 147 . . 176 ?
O3 Cl2 O3 O2 -120.0 172 . . . ?
O3 Cl2 O3 O2 120.000(1) 147 . . . ?
O3 Cl2 O3 O2 0.0 126 . . . ?
O2 Cl2 O3 O2 180.0 149 . . . ?
O2 Cl2 O3 O2 -120.0 176 . . . ?
O2 Cl2 O3 O2 120.0 58 . . . ?
O2 Cl2 O3 O2 -60.0 172 . . . ?
O2 Cl2 O3 O2 60.000(1) 147 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        34.89
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.181
_publ_section_references         
;Wakita, K. (2001). Yadokari-XG. Software for Crystal Structure Analyses.
\nRelease of Software (Yadokari-XG 2009) for Crystal Structure Analyses,
\nKabuto, C., Akine, S., Nemoto, T. & Kwon, E. (2009).
\nJ. Cryst. Soc. Jpn. 51, 218-224.
;
_chemical_absolute_configuration ?