#  
data_global 
#===============================================================================
_audit_creation_method      'manual editing of form.cif'

# SUBMISSION DETAILS
_publ_contact_author_name      'Dr. Jaeheung Cho'
_publ_contact_author_address
; Department of Chemistry and Nano Science
  Ewha Womans University
  Seoul 120-750
  Korea
;
_publ_contact_author_email      jaeheung@ewha.ac.kr
loop_
_publ_author_name
'Cho, Jaeheung'
'Sarangi, Ritimukta'
'Kang, Hae Yeon'
'Lee, Jung Yoon'
'Kubo, Minoru'
'Ogura, Takashi'
'Solomon, Edward I'
'Nam, Wonwoo'

_publ_requested_journal      'J. Am. Chem. Soc.'
################################################################################
 
data_cho122pnma 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C14 H0 Cl2 Co N5 O8' 
_chemical_formula_weight          524.24 
  
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' 
 '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            Orthorhombic 
_symmetry_space_group_name_H-M    Pnma 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
  
_cell_length_a                    14.718(2) 
_cell_length_b                    8.9472(12) 
_cell_length_c                    17.545(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2310.4(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     2381 
_cell_measurement_theta_min       2.35 
_cell_measurement_theta_max       19.89 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.507 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1088 
_exptl_absorpt_coefficient_mu     1.022 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       298(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_reflns_number             13894 
_diffrn_reflns_av_R_equivalents   0.0966 
_diffrn_reflns_av_sigmaI/netI     0.0885 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.81 
_diffrn_reflns_theta_max          28.27 
_reflns_number_total              2927 
_reflns_number_gt                 1569 
_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, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_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^)+(0.1266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2927 
_refine_ls_number_parameters      160 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1098 
_refine_ls_R_factor_gt            0.0794 
_refine_ls_wR_factor_ref          0.2324 
_refine_ls_wR_factor_gt           0.2227 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_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 0.23426(7) 0.7500 0.59484(5) 0.0419(3) Uani 1 2 d S . . 
Cl1 Cl 0.32264(17) 0.7500 0.88682(12) 0.0674(6) Uani 1 2 d S . . 
Cl2 Cl 0.45310(13) 0.7500 0.32503(10) 0.0533(5) Uani 1 2 d S . . 
N3 N 0.1875(5) 0.7500 0.4865(4) 0.0609(17) Uani 1 2 d S . . 
N1 N 0.3319(3) 0.9022(5) 0.5896(2) 0.0541(11) Uani 1 1 d . . . 
N2 N 0.1548(3) 0.9054(5) 0.6424(2) 0.0595(11) Uani 1 1 d . . . 
O4 O 0.5006(5) 0.7500 0.3954(3) 0.106(3) Uani 1 2 d S . . 
C7 C 0.1709(6) 0.7500 0.4210(5) 0.062(2) Uani 1 2 d S . . 
O1 O 0.2283(6) 0.7500 0.8884(6) 0.179(5) Uani 1 2 d S . . 
O6 O 0.4830(5) 0.8710(8) 0.2812(4) 0.156(3) Uani 1 1 d . . . 
O5 O 0.3619(5) 0.7500 0.3329(5) 0.181(5) Uani 1 2 d S . . 
C1 C 0.3511(5) 0.9739(7) 0.5141(3) 0.087(2) Uani 1 1 d . . . 
C2 C 0.0875(6) 0.9785(9) 0.5945(4) 0.099(2) Uani 1 1 d . . . 
C6 C 0.1107(7) 0.8271(7) 0.7068(4) 0.141(4) Uani 1 1 d . . . 
C3 C 0.4141(6) 0.8272(8) 0.6156(6) 0.154(4) Uani 1 1 d . . . 
O3 O 0.3484(10) 0.7500 0.9565(5) 0.229(7) Uani 1 2 d S . . 
C4 C 0.3038(6) 1.0183(8) 0.6479(4) 0.110(3) Uani 1 1 d . . . 
O2 O 0.3483(7) 0.8661(10) 0.8451(5) 0.267(6) Uani 1 1 d . . . 
C5 C 0.2178(11) 0.9865(17) 0.6909(9) 0.070(4) Uani 0.50 1 d P . . 
C5* C 0.2162(12) 1.0419(16) 0.6522(10) 0.072(4) Uani 0.50 1 d P . . 
C8 C 0.1470(8) 0.7500 0.3383(5) 0.097(3) 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 
Co1 0.0509(6) 0.0363(5) 0.0386(5) 0.000 0.0039(4) 0.000 
Cl1 0.0786(16) 0.0726(13) 0.0510(12) 0.000 0.0024(10) 0.000 
Cl2 0.0565(12) 0.0543(10) 0.0492(10) 0.000 -0.0029(8) 0.000 
N3 0.066(4) 0.068(4) 0.048(4) 0.000 -0.011(3) 0.000 
N1 0.058(3) 0.047(2) 0.057(3) -0.001(2) -0.001(2) -0.010(2) 
N2 0.063(3) 0.053(2) 0.063(3) -0.009(2) 0.008(2) 0.010(2) 
O4 0.085(5) 0.160(8) 0.074(5) 0.000 -0.020(3) 0.000 
C7 0.056(5) 0.070(5) 0.059(5) 0.000 -0.001(4) 0.000 
O1 0.077(7) 0.291(16) 0.168(9) 0.000 0.011(5) 0.000 
O6 0.148(6) 0.155(6) 0.166(5) 0.080(5) -0.014(4) -0.022(5) 
O5 0.053(5) 0.395(16) 0.096(5) 0.000 0.002(4) 0.000 
C1 0.113(6) 0.091(4) 0.056(4) 0.013(3) 0.016(3) -0.041(4) 
C2 0.100(6) 0.097(5) 0.099(5) 0.026(4) 0.007(4) 0.048(5) 
C6 0.249(11) 0.078(4) 0.095(5) 0.031(4) 0.111(6) 0.061(6) 
C3 0.084(6) 0.069(4) 0.308(12) 0.047(6) -0.099(7) -0.008(4) 
O3 0.34(2) 0.286(15) 0.061(6) 0.000 -0.039(8) 0.000 
C4 0.124(7) 0.102(5) 0.103(5) -0.072(5) 0.050(5) -0.058(5) 
O2 0.241(11) 0.279(10) 0.280(10) 0.200(9) -0.054(8) -0.083(9) 
C5 0.075(10) 0.064(10) 0.071(10) -0.023(7) 0.012(8) -0.019(8) 
C5* 0.073(10) 0.051(8) 0.093(12) -0.014(7) 0.015(10) -0.006(7) 
C8 0.117(9) 0.132(8) 0.041(5) 0.000 -0.033(5) 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 1.982(4) 7_575 ? 
Co1 N1 1.982(4) . ? 
Co1 N2 1.998(4) . ? 
Co1 N2 1.999(4) 7_575 ? 
Co1 N3 2.022(6) . ? 
Cl1 O3 1.281(8) . ? 
Cl1 O2 1.326(7) 7_575 ? 
Cl1 O2 1.326(7) . ? 
Cl1 O1 1.389(9) . ? 
Cl2 O5 1.349(7) . ? 
Cl2 O6 1.399(6) . ? 
Cl2 O6 1.399(6) 7_575 ? 
Cl2 O4 1.420(6) . ? 
N3 C7 1.173(9) . ? 
N1 C3 1.457(8) . ? 
N1 C1 1.498(7) . ? 
N1 C4 1.515(7) . ? 
N2 C2 1.454(8) . ? 
N2 C5 1.453(16) . ? 
N2 C6 1.480(7) . ? 
N2 C5* 1.529(16) . ? 
C7 C8 1.494(11) . ? 
C6 C6 1.379(13) 7_575 ? 
C3 C3 1.381(15) 7_575 ? 
C4 C5* 1.308(19) . ? 
C4 C5 1.501(17) . ? 
C5 C5* 0.841(17) . ? 
  
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 86.8(3) 7_575 . ? 
N1 Co1 N2 157.12(17) 7_575 . ? 
N1 Co1 N2 88.01(18) . . ? 
N1 Co1 N2 88.01(18) 7_575 7_575 ? 
N1 Co1 N2 157.12(17) . 7_575 ? 
N2 Co1 N2 88.1(3) . 7_575 ? 
N1 Co1 N3 101.72(18) 7_575 . ? 
N1 Co1 N3 101.72(19) . . ? 
N2 Co1 N3 101.16(19) . . ? 
N2 Co1 N3 101.16(19) 7_575 . ? 
O3 Cl1 O2 116.3(6) . 7_575 ? 
O3 Cl1 O2 116.3(6) . . ? 
O2 Cl1 O2 103.2(11) 7_575 . ? 
O3 Cl1 O1 106.1(8) . . ? 
O2 Cl1 O1 107.2(6) 7_575 . ? 
O2 Cl1 O1 107.2(6) . . ? 
O5 Cl2 O6 111.6(4) . . ? 
O5 Cl2 O6 111.6(4) . 7_575 ? 
O6 Cl2 O6 101.4(7) . 7_575 ? 
O5 Cl2 O4 113.7(5) . . ? 
O6 Cl2 O4 108.9(4) . . ? 
O6 Cl2 O4 108.9(4) 7_575 . ? 
C7 N3 Co1 172.1(7) . . ? 
C3 N1 C1 108.5(6) . . ? 
C3 N1 C4 109.4(6) . . ? 
C1 N1 C4 110.8(5) . . ? 
C3 N1 Co1 105.7(4) . . ? 
C1 N1 Co1 118.1(3) . . ? 
C4 N1 Co1 104.0(4) . . ? 
C2 N2 C5 123.2(8) . . ? 
C2 N2 C6 110.8(6) . . ? 
C5 N2 C6 93.9(8) . . ? 
C2 N2 C5* 96.2(8) . . ? 
C5 N2 C5* 32.6(7) . . ? 
C6 N2 C5* 123.4(8) . . ? 
C2 N2 Co1 118.1(4) . . ? 
C5 N2 Co1 102.7(7) . . ? 
C6 N2 Co1 104.3(3) . . ? 
C5* N2 Co1 104.9(7) . . ? 
N3 C7 C8 178.4(9) . . ? 
C6 C6 N2 118.2(3) 7_575 . ? 
C3 C3 N1 117.5(3) 7_575 . ? 
C5* C4 C5 34.0(8) . . ? 
C5* C4 N1 114.8(9) . . ? 
C5 C4 N1 116.1(7) . . ? 
C5* C5 C4 60.4(18) . . ? 
C5* C5 N2 78.7(19) . . ? 
C4 C5 N2 109.7(10) . . ? 
C5 C5* C4 86(2) . . ? 
C5 C5* N2 68.7(17) . . ? 
C4 C5* N2 116.5(11) . . ? 
  
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 
N1 Co1 N3 C7 -44.58(14) 7_575 . . . ? 
N1 Co1 N3 C7 44.58(14) . . . . ? 
N2 Co1 N3 C7 134.85(13) . . . . ? 
N2 Co1 N3 C7 -134.85(13) 7_575 . . . ? 
N1 Co1 N1 C3 -22.2(6) 7_575 . . . ? 
N2 Co1 N1 C3 135.5(5) . . . . ? 
N2 Co1 N1 C3 55.0(7) 7_575 . . . ? 
N3 Co1 N1 C3 -123.6(5) . . . . ? 
N1 Co1 N1 C1 99.3(4) 7_575 . . . ? 
N2 Co1 N1 C1 -103.0(4) . . . . ? 
N2 Co1 N1 C1 176.6(5) 7_575 . . . ? 
N3 Co1 N1 C1 -2.0(5) . . . . ? 
N1 Co1 N1 C4 -137.4(4) 7_575 . . . ? 
N2 Co1 N1 C4 20.3(5) . . . . ? 
N2 Co1 N1 C4 -60.2(7) 7_575 . . . ? 
N3 Co1 N1 C4 121.2(5) . . . . ? 
N1 Co1 N2 C2 178.4(5) 7_575 . . . ? 
N1 Co1 N2 C2 101.4(5) . . . . ? 
N2 Co1 N2 C2 -101.2(5) 7_575 . . . ? 
N3 Co1 N2 C2 -0.2(5) . . . . ? 
N1 Co1 N2 C5 39.3(9) 7_575 . . . ? 
N1 Co1 N2 C5 -37.7(7) . . . . ? 
N2 Co1 N2 C5 119.7(7) 7_575 . . . ? 
N3 Co1 N2 C5 -139.3(7) . . . . ? 
N1 Co1 N2 C6 -58.2(7) 7_575 . . . ? 
N1 Co1 N2 C6 -135.2(5) . . . . ? 
N2 Co1 N2 C6 22.2(6) 7_575 . . . ? 
N3 Co1 N2 C6 123.2(5) . . . . ? 
N1 Co1 N2 C5* 72.8(8) 7_575 . . . ? 
N1 Co1 N2 C5* -4.2(7) . . . . ? 
N2 Co1 N2 C5* 153.2(7) 7_575 . . . ? 
N3 Co1 N2 C5* -105.8(7) . . . . ? 
Co1 N3 C7 C8 180.00(5) . . . . ? 
C2 N2 C6 C6 110.0(4) . . . 7_575 ? 
C5 N2 C6 C6 -122.1(7) . . . 7_575 ? 
C5* N2 C6 C6 -137.1(8) . . . 7_575 ? 
Co1 N2 C6 C6 -18.0(4) . . . 7_575 ? 
C1 N1 C3 C3 -109.6(4) . . . 7_575 ? 
C4 N1 C3 C3 129.5(4) . . . 7_575 ? 
Co1 N1 C3 C3 18.1(5) . . . 7_575 ? 
C3 N1 C4 C5* -149.2(11) . . . . ? 
C1 N1 C4 C5* 91.3(11) . . . . ? 
Co1 N1 C4 C5* -36.6(11) . . . . ? 
C3 N1 C4 C5 -111.5(12) . . . . ? 
C1 N1 C4 C5 129.0(11) . . . . ? 
Co1 N1 C4 C5 1.1(12) . . . . ? 
N1 C4 C5 C5* -96.2(19) . . . . ? 
C5* C4 C5 N2 63.6(17) . . . . ? 
N1 C4 C5 N2 -32.6(16) . . . . ? 
C2 N2 C5 C5* -38(2) . . . . ? 
C6 N2 C5 C5* -156.5(18) . . . . ? 
Co1 N2 C5 C5* 98.0(19) . . . . ? 
C2 N2 C5 C4 -91.0(12) . . . . ? 
C6 N2 C5 C4 151.0(11) . . . . ? 
C5* N2 C5 C4 -52.6(15) . . . . ? 
Co1 N2 C5 C4 45.4(12) . . . . ? 
N2 C5 C5* C4 -120.7(8) . . . . ? 
C4 C5 C5* N2 120.7(8) . . . . ? 
N1 C4 C5* C5 100.5(18) . . . . ? 
C5 C4 C5* N2 -63.6(15) . . . . ? 
N1 C4 C5* N2 36.9(17) . . . . ? 
C2 N2 C5* C5 148.5(18) . . . . ? 
C6 N2 C5* C5 29(2) . . . . ? 
Co1 N2 C5* C5 -90.3(19) . . . . ? 
C2 N2 C5* C4 -138.1(13) . . . . ? 
C5 N2 C5* C4 73(2) . . . . ? 
C6 N2 C5* C4 102.0(14) . . . . ? 
Co1 N2 C5* C4 -16.8(15) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.964 
_diffrn_reflns_theta_full              28.27 
_diffrn_measured_fraction_theta_full   0.964 
_refine_diff_density_max    0.657 
_refine_diff_density_min   -0.653 
_refine_diff_density_rms    0.129