#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309202.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_4309202
loop_
_publ_author_name
'Marciela Scarpellini'
'Amy J. Wu'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_section_title
;
Corroborative Models of the Cobalt(II) Inhibited Fe/Mn Superoxide Dismutases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5001
_journal_page_last               5010
_journal_paper_doi               10.1021/ic050281h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C16 H33 Co N3 O5, H2 O'
_chemical_formula_sum            'C16 H35 Co N3 O6'
_chemical_formula_weight         424.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.357(3)
_cell_length_b                   8.1560(9)
_cell_length_c                   16.9803(18)
_cell_measurement_reflns_used    8895
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.97
_cell_volume                     4018.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23409
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. Acta Cryst. (1995) A51 33-38
Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area
  detector absorption and other corrections, University of
  Gottingen, Germany 2003.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+5.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4040
_reflns_number_total             4988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050281hsi20050222_022452.cif
_cod_data_source_block           ms71
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4018.4(8)
_cod_database_code               4309202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.141627(8) 0.89184(3) 0.043660(14) 0.01442(8) Uani 1 1 d . . .
C1 C 0.20667(6) 0.9470(2) -0.04585(11) 0.0175(3) Uani 1 1 d . . .
C2 C 0.23053(6) 1.0172(2) 0.03886(11) 0.0182(3) Uani 1 1 d . . .
H2A H 0.2511 0.9332 0.0728 0.022 Uiso 1 1 calc R . .
H2B H 0.2497 1.1123 0.0333 0.022 Uiso 1 1 calc R . .
C3 C 0.21546(6) 1.0732(2) 0.17085(11) 0.0201(4) Uani 1 1 d . . .
H3A H 0.2038 1.1714 0.1926 0.024 Uiso 1 1 calc R . .
H3B H 0.2495 1.0811 0.1860 0.024 Uiso 1 1 calc R . .
C4 C 0.20207(6) 0.9204(2) 0.20943(11) 0.0202(4) Uani 1 1 d . . .
H4A H 0.2200 0.8262 0.1987 0.024 Uiso 1 1 calc R . .
H4B H 0.2102 0.9359 0.2698 0.024 Uiso 1 1 calc R . .
C5 C 0.12299(6) 1.0149(2) 0.19725(11) 0.0198(4) Uani 1 1 d . . .
H5A H 0.1429 1.1106 0.2192 0.024 Uiso 1 1 calc R . .
H5B H 0.1100 0.9757 0.2409 0.024 Uiso 1 1 calc R . .
C6 C 0.08387(6) 1.0688(2) 0.12336(11) 0.0202(4) Uani 1 1 d . . .
H6A H 0.0610 0.9790 0.1078 0.024 Uiso 1 1 calc R . .
H6B H 0.0684 1.1647 0.1392 0.024 Uiso 1 1 calc R . .
C7 C 0.17505(6) 1.2279(2) 0.04593(11) 0.0198(4) Uani 1 1 d . . .
H7A H 0.1684 1.2270 -0.0148 0.024 Uiso 1 1 calc R . .
H7B H 0.1971 1.3180 0.0680 0.024 Uiso 1 1 calc R . .
C8 C 0.13047(6) 1.2591(2) 0.06797(12) 0.0194(4) Uani 1 1 d . . .
H8A H 0.1381 1.2873 0.1272 0.023 Uiso 1 1 calc R . .
H8B H 0.1142 1.3539 0.0359 0.023 Uiso 1 1 calc R . .
C9 C 0.08587(6) 0.6721(2) -0.08404(11) 0.0208(4) Uani 1 1 d . . .
C10 C 0.04368(8) 0.6691(3) -0.15816(14) 0.0414(6) Uani 1 1 d . . .
H10A H 0.0510 0.6127 -0.2038 0.062 Uiso 1 1 calc R . .
H10B H 0.0339 0.7817 -0.1746 0.062 Uiso 1 1 calc R . .
H10C H 0.0187 0.6109 -0.1442 0.062 Uiso 1 1 calc R . .
C11 C 0.14370(6) 0.7194(2) 0.21248(11) 0.0206(4) Uani 1 1 d . . .
H11A H 0.1639 0.6371 0.1964 0.025 Uiso 1 1 calc R . .
C12 C 0.09403(7) 0.6629(2) 0.17554(13) 0.0265(4) Uani 1 1 d . . .
H12A H 0.0735 0.7342 0.1951 0.040 Uiso 1 1 calc R . .
H12B H 0.0909 0.5497 0.1924 0.040 Uiso 1 1 calc R . .
H12C H 0.0858 0.6686 0.1153 0.040 Uiso 1 1 calc R . .
C13 C 0.15725(7) 0.7214(3) 0.30686(12) 0.0255(4) Uani 1 1 d . . .
H13A H 0.1909 0.7263 0.3292 0.038 Uiso 1 1 calc R . .
H13B H 0.1459 0.6216 0.3265 0.038 Uiso 1 1 calc R . .
H13C H 0.1436 0.8177 0.3253 0.038 Uiso 1 1 calc R . .
C14 C 0.05716(6) 1.1377(2) -0.02208(12) 0.0206(4) Uani 1 1 d . . .
H14A H 0.0388 1.0342 -0.0290 0.025 Uiso 1 1 calc R . .
C15 C 0.02556(7) 1.2767(3) -0.01115(13) 0.0279(4) Uani 1 1 d . . .
H15A H 0.0136 1.2513 0.0352 0.042 Uiso 1 1 calc R . .
H15B H -0.0002 1.2883 -0.0616 0.042 Uiso 1 1 calc R . .
H15C H 0.0430 1.3795 -0.0001 0.042 Uiso 1 1 calc R . .
C16 C 0.07050(7) 1.1625(3) -0.10089(12) 0.0237(4) Uani 1 1 d . . .
H16A H 0.0849 1.2704 -0.0996 0.036 Uiso 1 1 calc R . .
H16B H 0.0429 1.1563 -0.1485 0.036 Uiso 1 1 calc R . .
H16C H 0.0923 1.0769 -0.1053 0.036 Uiso 1 1 calc R . .
N1 N 0.19627(5) 1.06925(18) 0.08003(9) 0.0164(3) Uani 1 1 d . . .
N2 N 0.15179(5) 0.88169(18) 0.17694(9) 0.0170(3) Uani 1 1 d . . .
N3 N 0.09920(5) 1.11293(18) 0.05063(9) 0.0175(3) Uani 1 1 d . . .
O1 O 0.16393(4) 0.91824(15) -0.06300(8) 0.0177(3) Uani 1 1 d . . .
O2 O 0.23085(4) 0.91897(17) -0.09305(8) 0.0227(3) Uani 1 1 d . . .
O3 O 0.08500(4) 0.77131(16) -0.02713(8) 0.0191(3) Uani 1 1 d . . .
O4 O 0.11820(5) 0.57708(16) -0.08373(9) 0.0252(3) Uani 1 1 d . . .
O5 O 0.17831(4) 0.66027(16) 0.05781(8) 0.0191(3) Uani 1 1 d . . .
H5C H 0.2084(4) 0.634(3) 0.0663(17) 0.047(8) Uiso 1 1 d . . .
H5D H 0.1657(12) 0.619(4) 0.002(2) 0.068(10) Uiso 0.50 1 d P A 1
H5E H 0.1444(7) 0.611(2) 0.0420(12) 0.010(5) Uiso 0.50 1 d P B 2
O6 O 0.17998(6) 0.6673(2) -0.19270(10) 0.0306(3) Uani 1 1 d . . .
H6C H 0.1944(10) 0.761(4) -0.1661(18) 0.052(8) Uiso 1 1 d . . .
H6D H 0.1637(13) 0.635(4) -0.164(2) 0.071(11) Uiso 1 1 d . . .
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'
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
O3 Co1 O1 88.33(5) . . ?
O3 Co1 N1 160.03(6) . . ?
O1 Co1 N1 76.36(5) . . ?
O3 Co1 O5 87.81(5) . . ?
O1 Co1 O5 84.31(5) . . ?
N1 Co1 O5 103.09(5) . . ?
O3 Co1 N2 115.39(5) . . ?
O1 Co1 N2 154.23(5) . . ?
N1 Co1 N2 82.32(5) . . ?
O5 Co1 N2 86.61(5) . . ?
O3 Co1 N3 91.21(5) . . ?
O1 Co1 N3 107.22(5) . . ?
N1 Co1 N3 81.38(6) . . ?
O5 Co1 N3 168.40(5) . . ?
N2 Co1 N3 83.37(5) . . ?
O2 C1 O1 124.82(17) . . ?
O2 C1 C2 117.84(15) . . ?
O1 C1 C2 117.33(15) . . ?
N1 C2 C1 110.51(14) . . ?
N1 C3 C4 111.02(14) . . ?
N2 C4 C3 112.83(15) . . ?
N2 C5 C6 112.82(14) . . ?
N3 C6 C5 113.40(14) . . ?
N1 C7 C8 111.31(14) . . ?
N3 C8 C7 112.03(14) . . ?
O4 C9 O3 125.85(17) . . ?
O4 C9 C10 117.78(17) . . ?
O3 C9 C10 116.37(17) . . ?
N2 C11 C12 111.06(15) . . ?
N2 C11 C13 112.61(15) . . ?
C12 C11 C13 111.25(15) . . ?
N3 C14 C16 111.01(14) . . ?
N3 C14 C15 114.22(16) . . ?
C16 C14 C15 110.27(16) . . ?
C2 N1 C3 112.55(14) . . ?
C2 N1 C7 110.56(13) . . ?
C3 N1 C7 112.34(14) . . ?
C2 N1 Co1 105.19(10) . . ?
C3 N1 Co1 110.36(11) . . ?
C7 N1 Co1 105.36(10) . . ?
C4 N2 C5 111.30(14) . . ?
C4 N2 C11 107.89(14) . . ?
C5 N2 C11 111.77(13) . . ?
C4 N2 Co1 101.03(10) . . ?
C5 N2 Co1 107.19(10) . . ?
C11 N2 Co1 117.19(11) . . ?
C6 N3 C8 111.37(14) . . ?
C6 N3 C14 108.48(13) . . ?
C8 N3 C14 112.92(14) . . ?
C6 N3 Co1 100.04(10) . . ?
C8 N3 Co1 108.07(10) . . ?
C14 N3 Co1 115.27(11) . . ?
C1 O1 Co1 112.64(11) . . ?
C9 O3 Co1 123.72(11) . . ?
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 O3 2.0375(13) . ?
Co1 O1 2.1227(12) . ?
Co1 N1 2.1505(15) . ?
Co1 O5 2.1697(13) . ?
Co1 N2 2.1940(15) . ?
Co1 N3 2.2391(15) . ?
C1 O2 1.257(2) . ?
C1 O1 1.265(2) . ?
C1 C2 1.519(2) . ?
C2 N1 1.476(2) . ?
C3 N1 1.480(2) . ?
C3 C4 1.517(3) . ?
C4 N2 1.496(2) . ?
C5 N2 1.497(2) . ?
C5 C6 1.517(3) . ?
C6 N3 1.486(2) . ?
C7 N1 1.485(2) . ?
C7 C8 1.528(2) . ?
C8 N3 1.498(2) . ?
C9 O4 1.250(2) . ?
C9 O3 1.266(2) . ?
C9 C10 1.509(3) . ?
C11 N2 1.504(2) . ?
C11 C12 1.524(3) . ?
C11 C13 1.533(3) . ?
C14 N3 1.506(2) . ?
C14 C16 1.521(3) . ?
C14 C15 1.531(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5C O2 0.906(10) 1.819(10) 2.7223(18) 175(3) 7_565
O5 H5D O4 0.98(3) 1.75(3) 2.6435(19) 150(3) .
O5 H5E O3 1.06(2) 2.257(19) 2.9191(18) 118.7(13) .
O6 H6C O2 0.93(3) 1.90(3) 2.815(2) 167(3) .
O6 H6C O1 0.93(3) 2.55(3) 3.148(2) 122(2) .
O6 H6D O4 0.83(4) 2.26(4) 3.086(2) 174(3) .
