#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:24:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178781 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/35/4103583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4103583
loop_
_publ_author_name
'Jaeheung Cho'
'Ritimukta Sarangi'
'Hye Yeon Kang'
'Jung Yoon Lee'
'Minoru Kubo'
'Takashi Ogura'
'Edward I. Solomon'
'Wonwoo Nam'
_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
_publ_contact_author_name        'Dr. Jaeheung Cho'
_publ_section_title
;
 Synthesis, Structural, and Spectroscopic Characterization and
 Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16977
_journal_page_last               16986
_journal_paper_doi               10.1021/ja107177m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C15 H0 Cl2 Co N5 O8'
_chemical_formula_weight         508.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2584(6)
_cell_length_b                   9.2584(6)
_cell_length_c                   14.1473(17)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.63
_cell_volume                     1212.68(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7455
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1147P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                576
_reflns_number_total             890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107177m_si_004.cif
_cod_data_source_block           cho124p4nmm
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4103583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
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
Co1 Co 0.2500 0.2500 0.75137(7) 0.0439(4) Uani 1 8 d S
Cl1 Cl 0.2500 0.2500 0.11539(17) 0.0639(7) Uani 1 8 d S
Cl2 Cl 0.7500 0.2500 0.5000 0.0863(10) Uani 1 8 d S
N2 N 0.2500 0.2500 0.6089(6) 0.070(2) Uani 1 8 d S
N1 N 0.4045(3) 0.0955(3) 0.7819(4) 0.0756(13) Uani 1 2 d S
C5 C 0.2500 0.2500 0.5318(8) 0.081(3) Uani 1 8 d S
C4 C 0.4753(5) 0.0247(5) 0.7004(6) 0.113(3) Uani 1 2 d S
O2 O 0.2500 0.2500 0.2089(8) 0.176(7) Uani 1 8 d S
O1 O 0.2500 0.1063(11) 0.0821(8) 0.193(4) Uani 0.75 2 d SP
C2 C 0.3806(19) 0.034(2) 0.8677(13) 0.073(5) Uani 0.25 1 d P
O3 O 0.7500 0.0947(19) 0.5089(14) 0.228(10) Uani 0.50 2 d SP
C1 C 0.3155(11) -0.0304(11) 0.8255(11) 0.175(6) Uani 0.75 1 d P
O4 O 0.685(2) 0.2500 0.4198(9) 0.195(12) Uani 0.50 2 d SP
C6 C 0.2500 0.2500 0.4212(9) 0.133(7) Uani 1 8 d S
C3 C 0.2500 -0.052(3) 0.8724(19) 0.081(7) Uani 0.25 2 d SP
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'
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
N2 Co1 N1 102.06(14) . 3
N2 Co1 N1 102.06(14) . 2
N1 Co1 N1 87.50(6) 3 2
N2 Co1 N1 102.06(14) . 4
N1 Co1 N1 155.9(3) 3 4
N1 Co1 N1 87.50(6) 2 4
N2 Co1 N1 102.06(14) . .
N1 Co1 N1 87.50(6) 3 .
N1 Co1 N1 155.9(3) 2 .
N1 Co1 N1 87.50(6) 4 .
O2 Cl1 O1 109.5(5) . .
O2 Cl1 O1 109.5(5) . 2
O1 Cl1 O1 141.0(10) . 2
O2 Cl1 O1 109.5(5) . 4
O1 Cl1 O1 83.6(3) . 4
O1 Cl1 O1 83.6(3) 2 4
O2 Cl1 O1 109.5(5) . 3
O1 Cl1 O1 83.6(3) . 3
O1 Cl1 O1 83.6(3) 2 3
O1 Cl1 O1 141.0(10) 4 3
O4 Cl2 O4 55.9(18) 11_666 12_656
O4 Cl2 O4 141.3(12) 11_666 .
O4 Cl2 O4 141.3(12) 12_656 .
O4 Cl2 O4 141.3(12) 11_666 2_655
O4 Cl2 O4 141.3(12) 12_656 2_655
O4 Cl2 O4 55.9(18) . 2_655
O4 Cl2 O3 112.9(15) 11_666 .
O4 Cl2 O3 57.1(8) 12_656 .
O4 Cl2 O3 94.4(7) . .
O4 Cl2 O3 94.4(7) 2_655 .
O4 Cl2 O3 57.1(8) 11_666 2_655
O4 Cl2 O3 112.9(15) 12_656 2_655
O4 Cl2 O3 94.4(7) . 2_655
O4 Cl2 O3 94.4(7) 2_655 2_655
O3 Cl2 O3 170.0(16) . 2_655
O4 Cl2 O3 94.4(7) 11_666 11_666
O4 Cl2 O3 94.4(7) 12_656 11_666
O4 Cl2 O3 57.1(8) . 11_666
O4 Cl2 O3 112.9(15) 2_655 11_666
O3 Cl2 O3 90.43(14) . 11_666
O3 Cl2 O3 90.43(14) 2_655 11_666
O4 Cl2 O3 94.4(7) 11_666 12_656
O4 Cl2 O3 94.4(7) 12_656 12_656
O4 Cl2 O3 112.9(15) . 12_656
O4 Cl2 O3 57.1(8) 2_655 12_656
O3 Cl2 O3 90.43(14) . 12_656
O3 Cl2 O3 90.43(14) 2_655 12_656
O3 Cl2 O3 170.0(16) 11_666 12_656
C5 N2 Co1 180.000(2) . .
C2 N1 C2 48.4(16) . 15_665
C2 N1 C4 125.8(9) . .
C2 N1 C4 125.8(9) 15_665 .
C2 N1 C1 41.1(8) . .
C2 N1 C1 89.3(11) 15_665 .
C4 N1 C1 102.2(6) . .
C2 N1 C1 89.3(11) . 15_665
C2 N1 C1 41.1(8) 15_665 15_665
C4 N1 C1 102.2(6) . 15_665
C1 N1 C1 129.6(12) . 15_665
C2 N1 Co1 111.2(8) . .
C2 N1 Co1 111.2(8) 15_665 .
C4 N1 Co1 116.8(4) . .
C1 N1 Co1 103.6(4) . .
C1 N1 Co1 103.6(4) 15_665 .
N2 C5 C6 180.000(4) . .
C1 C2 C2 145.0(13) . 15_665
C1 C2 N1 79.7(14) . .
C2 C2 N1 65.8(8) 15_665 .
C1 C2 C3 39.1(16) . .
C2 C2 C3 168.2(13) 15_665 .
N1 C2 C3 113.9(16) . .
C1 C2 C1 29.5(9) . 14_655
C2 C2 C1 148.5(6) 15_665 14_655
N1 C2 C1 90.3(10) . 14_655
C3 C2 C1 24.9(10) . 14_655
O4 O3 Cl2 55.3(9) 12_656 .
C3 C1 C2 95(3) . .
C3 C1 C1 48.8(14) . 14_655
C2 C1 C1 125.5(14) . 14_655
C3 C1 N1 143(3) . .
C2 C1 N1 59.1(11) . .
C1 C1 N1 122.0(4) 14_655 .
C3 C1 C2 41.6(16) . 14_655
C2 C1 C2 100(2) . 14_655
C1 C1 C2 25.0(7) 14_655 14_655
N1 C1 C2 111.9(9) . 14_655
O4 O4 Cl2 62.1(9) 2_655 .
O4 O4 O3 129.7(11) 2_655 11_666
Cl2 O4 O3 67.6(10) . 11_666
C1 C3 C1 82(3) 14_655 .
C1 C3 C2 113(2) 14_655 .
C1 C3 C2 45.5(15) . .
C1 C3 C2 45.5(15) 14_655 14_655
C1 C3 C2 113(2) . 14_655
C2 C3 C2 113(2) . 14_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.015(8) .
Co1 N1 2.068(4) 3
Co1 N1 2.068(4) 2
Co1 N1 2.068(4) 4
Co1 N1 2.068(4) .
Cl1 O2 1.323(11) .
Cl1 O1 1.412(9) .
Cl1 O1 1.412(9) 2
Cl1 O1 1.412(9) 4
Cl1 O1 1.412(9) 3
Cl2 O4 1.284(11) 11_666
Cl2 O4 1.284(11) 12_656
Cl2 O4 1.284(11) .
Cl2 O4 1.284(11) 2_655
Cl2 O3 1.443(17) .
Cl2 O3 1.443(17) 2_655
Cl2 O3 1.443(17) 11_666
Cl2 O3 1.443(17) 12_656
N2 C5 1.090(13) .
N1 C2 1.357(17) .
N1 C2 1.357(17) 15_665
N1 C4 1.480(9) .
N1 C1 1.555(9) .
N1 C1 1.555(9) 15_665
C5 C6 1.566(16) .
C2 C1 1.04(2) .
C2 C2 1.11(4) 15_665
C2 C3 1.45(2) .
C2 C1 2.003(19) 14_655
O3 O4 1.311(18) 12_656
C1 C3 0.92(2) .
C1 C1 1.21(2) 14_655
C1 C2 2.003(19) 14_655
O4 O4 1.20(4) 2_655
O4 O3 1.311(18) 11_666
C3 C1 0.92(2) 14_655
C3 C2 1.45(2) 14_655
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_4
N1 Co1 N2 C5 -41(100) 3 .
N1 Co1 N2 C5 49(100) 2 .
N1 Co1 N2 C5 139(100) 4 .
N1 Co1 N2 C5 -131(100) . .
N2 Co1 N1 C2 -153.9(9) . .
N1 Co1 N1 C2 104.3(9) 3 .
N1 Co1 N1 C2 26.1(9) 2 .
N1 Co1 N1 C2 -52.1(9) 4 .
N2 Co1 N1 C2 153.9(9) . 15_665
N1 Co1 N1 C2 52.1(9) 3 15_665
N1 Co1 N1 C2 -26.1(9) 2 15_665
N1 Co1 N1 C2 -104.3(9) 4 15_665
N2 Co1 N1 C4 0.000(1) . .
N1 Co1 N1 C4 -101.80(13) 3 .
N1 Co1 N1 C4 180.000(1) 2 .
N1 Co1 N1 C4 101.80(13) 4 .
N2 Co1 N1 C1 -111.4(7) . .
N1 Co1 N1 C1 146.8(6) 3 .
N1 Co1 N1 C1 68.6(7) 2 .
N1 Co1 N1 C1 -9.6(7) 4 .
N2 Co1 N1 C1 111.4(7) . 15_665
N1 Co1 N1 C1 9.6(7) 3 15_665
N1 Co1 N1 C1 -68.6(7) 2 15_665
N1 Co1 N1 C1 -146.8(6) 4 15_665
Co1 N2 C5 C6 0(100) . .
C2 N1 C2 C1 -173.5(10) 15_665 .
C4 N1 C2 C1 -64.6(16) . .
C1 N1 C2 C1 -169.2(16) 15_665 .
Co1 N1 C2 C1 86.5(14) . .
C4 N1 C2 C2 108.9(8) . 15_665
C1 N1 C2 C2 173.5(10) . 15_665
C1 N1 C2 C2 4.3(7) 15_665 15_665
Co1 N1 C2 C2 -100.0(6) . 15_665
C2 N1 C2 C3 167.0(14) 15_665 .
C4 N1 C2 C3 -84.1(17) . .
C1 N1 C2 C3 -19.5(15) . .
C1 N1 C2 C3 171.3(18) 15_665 .
Co1 N1 C2 C3 67.0(18) . .
C2 N1 C2 C1 158.8(4) 15_665 14_655
C4 N1 C2 C1 -92.3(9) . 14_655
C1 N1 C2 C1 -27.7(8) . 14_655
C1 N1 C2 C1 163.1(10) 15_665 14_655
Co1 N1 C2 C1 58.7(9) . 14_655
O4 Cl2 O3 O4 0.000(5) 11_666 12_656
O4 Cl2 O3 O4 -152.0(9) . 12_656
O4 Cl2 O3 O4 152.0(9) 2_655 12_656
O3 Cl2 O3 O4 0.000(14) 2_655 12_656
O3 Cl2 O3 O4 -95.0(8) 11_666 12_656
O3 Cl2 O3 O4 95.0(8) 12_656 12_656
C2 C2 C1 C3 -162(2) 15_665 .
N1 C2 C1 C3 -151.1(18) . .
C1 C2 C1 C3 -41.7(18) 14_655 .
C2 C2 C1 C1 -119.8(18) 15_665 14_655
N1 C2 C1 C1 -109.4(9) . 14_655
C3 C2 C1 C1 41.7(18) . 14_655
C2 C2 C1 N1 -10.4(15) 15_665 .
C3 C2 C1 N1 151.1(18) . .
C1 C2 C1 N1 109.4(9) 14_655 .
C2 C2 C1 C2 -119.8(18) 15_665 14_655
N1 C2 C1 C2 -109.4(9) . 14_655
C3 C2 C1 C2 41.7(18) . 14_655
C1 C2 C1 C2 0.000(6) 14_655 14_655
C2 N1 C1 C3 53(3) . .
C2 N1 C1 C3 57(3) 15_665 .
C4 N1 C1 C3 -176(3) . .
C1 N1 C1 C3 67(3) 15_665 .
Co1 N1 C1 C3 -54(3) . .
C2 N1 C1 C2 4.9(7) 15_665 .
C4 N1 C1 C2 131.4(15) . .
C1 N1 C1 C2 14(2) 15_665 .
Co1 N1 C1 C2 -106.8(15) . .
C2 N1 C1 C1 115.0(16) . 14_655
C2 N1 C1 C1 119.9(9) 15_665 14_655
C4 N1 C1 C1 -113.5(5) . 14_655
C1 N1 C1 C1 129.1(8) 15_665 14_655
Co1 N1 C1 C1 8.2(6) . 14_655
C2 N1 C1 C2 89(2) . 14_655
C2 N1 C1 C2 94.1(15) 15_665 14_655
C4 N1 C1 C2 -139.3(10) . 14_655
C1 N1 C1 C2 103.3(9) 15_665 14_655
Co1 N1 C1 C2 -17.6(11) . 14_655
O4 Cl2 O4 O4 131.5(2) 11_666 2_655
O4 Cl2 O4 O4 -131.5(2) 12_656 2_655
O3 Cl2 O4 O4 -92.3(3) . 2_655
O3 Cl2 O4 O4 92.3(3) 2_655 2_655
O3 Cl2 O4 O4 180.000(3) 11_666 2_655
O3 Cl2 O4 O4 0.000(3) 12_656 2_655
O4 Cl2 O4 O3 -48.5(2) 11_666 11_666
O4 Cl2 O4 O3 48.5(2) 12_656 11_666
O4 Cl2 O4 O3 180.000(2) 2_655 11_666
O3 Cl2 O4 O3 87.7(3) . 11_666
O3 Cl2 O4 O3 -87.7(3) 2_655 11_666
O3 Cl2 O4 O3 180.000(2) 12_656 11_666
C2 C1 C3 C1 134(2) . 14_655
N1 C1 C3 C1 91(3) . 14_655
C2 C1 C3 C1 34.1(12) 14_655 14_655
C1 C1 C3 C2 -134(2) 14_655 .
N1 C1 C3 C2 -43(2) . .
C2 C1 C3 C2 -100(3) 14_655 .
C2 C1 C3 C2 100(3) . 14_655
C1 C1 C3 C2 -34.1(12) 14_655 14_655
N1 C1 C3 C2 57(4) . 14_655
C1 C2 C3 C1 -51(3) . 14_655
C2 C2 C3 C1 66(8) 15_665 14_655
N1 C2 C3 C1 -20(4) . 14_655
C2 C2 C3 C1 118(6) 15_665 .
N1 C2 C3 C1 31.3(19) . .
C1 C2 C3 C1 51(3) 14_655 .
C1 C2 C3 C2 -101(3) . 14_655
C2 C2 C3 C2 17(8) 15_665 14_655
N1 C2 C3 C2 -70(3) . 14_655
C1 C2 C3 C2 -50(2) 14_655 14_655
