#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102344.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_8102344
loop_
_publ_author_name
'Ying-Ji Wang'
'Da-Ling Zhu'
_publ_section_title
;
 Crystal structure of
 bis(2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide)bis(2,4-pentanedionato)cobalt(II),
 Co(C12H16N3O2)2(C5H7O2)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              447
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C34 H46 Co N6 O8'
_chemical_formula_sum            'C34 H46 Co N6 O8'
_chemical_formula_weight         725.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.25(3)
_cell_angle_beta                 103.20(3)
_cell_angle_gamma                93.11(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1300(14)
_cell_length_b                   10.067(2)
_cell_length_c                   12.793(3)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.02
_cell_volume                     881.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8894
_exptl_absorpt_correction_T_min  0.7992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             383
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0479
_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)+(0.0879P)²+0.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                2402
_reflns_number_total             3036
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2397.cff
_cod_data_source_block           cobalt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        881.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.0000 0.0161(2) Uani 1 2 d S . .
N1 N 0.2241(4) 0.0632(2) 0.1489(2) 0.0167(6) Uani 1 1 d . . .
O1 O 0.1566(3) 0.1117(2) -0.07672(17) 0.0202(5) Uani 1 1 d . . .
O3 O 0.9123(3) 0.2510(2) 0.39306(17) 0.0236(5) Uani 1 1 d . . .
N3 N 0.8190(4) 0.2420(3) 0.4670(2) 0.0178(6) Uani 1 1 d . . .
O4 O 0.4271(3) 0.1723(3) 0.56908(18) 0.0306(6) Uani 1 1 d . . .
N2 N 0.5853(4) 0.2133(3) 0.5485(2) 0.0200(6) Uani 1 1 d . . .
C13 C 0.9188(4) 0.2688(3) 0.5862(2) 0.0167(7) Uani 1 1 d . . .
C11 C 0.6314(4) 0.1984(3) 0.4504(2) 0.0185(7) Uani 1 1 d . . .
C16 C 1.0779(4) 0.3830(3) 0.6100(3) 0.0212(7) Uani 1 1 d . . .
H16A H 1.0225 0.4645 0.5935 0.032 Uiso 1 1 calc R . .
H16B H 1.1682 0.3614 0.5661 0.032 Uiso 1 1 calc R . .
H16C H 1.1439 0.3953 0.6855 0.032 Uiso 1 1 calc R . .
C15 C 0.7512(5) 0.2543(4) 0.7443(3) 0.0257(8) Uani 1 1 d . . .
H15A H 0.7850 0.1631 0.7416 0.039 Uiso 1 1 calc R . .
H15B H 0.6272 0.2599 0.7613 0.039 Uiso 1 1 calc R . .
H15C H 0.8468 0.3123 0.7994 0.039 Uiso 1 1 calc R . .
C8 C 0.4940(4) 0.1511(3) 0.3461(2) 0.0176(7) Uani 1 1 d . . .
C6 C 0.1702(4) 0.1168(3) 0.2387(2) 0.0177(7) Uani 1 1 d . . .
H6A H 0.0391 0.1239 0.2338 0.021 Uiso 1 1 calc R . .
C5 C 0.3725(5) 0.2940(3) -0.0819(3) 0.0282(8) Uani 1 1 d . . .
H5A H 0.4180 0.2235 -0.1260 0.042 Uiso 1 1 calc R . .
H5B H 0.4751 0.3314 -0.0202 0.042 Uiso 1 1 calc R . .
H5C H 0.3310 0.3633 -0.1240 0.042 Uiso 1 1 calc R . .
C17 C 1.0019(4) 0.1370(3) 0.6129(3) 0.0203(7) Uani 1 1 d . . .
H17A H 1.1110 0.1234 0.5817 0.031 Uiso 1 1 calc R . .
H17B H 0.9046 0.0631 0.5834 0.031 Uiso 1 1 calc R . .
H17C H 1.0423 0.1420 0.6904 0.031 Uiso 1 1 calc R . .
C12 C 0.7423(4) 0.2984(3) 0.6340(2) 0.0192(7) Uani 1 1 d . . .
C10 C 0.4136(4) 0.0538(3) 0.1578(3) 0.0195(7) Uani 1 1 d . . .
H10A H 0.4536 0.0173 0.0964 0.023 Uiso 1 1 calc R . .
C4 C 0.2045(4) 0.2370(3) -0.0433(2) 0.0196(7) Uani 1 1 d . . .
C7 C 0.2970(4) 0.1615(3) 0.3370(2) 0.0179(7) Uani 1 1 d . . .
H7A H 0.2523 0.1983 0.3967 0.021 Uiso 1 1 calc R . .
C9 C 0.5525(5) 0.0954(3) 0.2532(2) 0.0201(7) Uani 1 1 d . . .
H9A H 0.6826 0.0866 0.2558 0.024 Uiso 1 1 calc R . .
C3 C 0.1138(5) 0.3211(3) 0.0228(3) 0.0222(7) Uani 1 1 d . . .
H3A H 0.1663 0.4101 0.0449 0.027 Uiso 1 1 calc R . .
C14 C 0.6891(5) 0.4436(3) 0.6351(3) 0.0277(8) Uani 1 1 d . . .
H14A H 0.6844 0.4689 0.5651 0.042 Uiso 1 1 calc R . .
H14B H 0.7846 0.5026 0.6895 0.042 Uiso 1 1 calc R . .
H14C H 0.5648 0.4505 0.6516 0.042 Uiso 1 1 calc R . .
O2 O -0.1367(3) 0.1651(2) 0.03814(17) 0.0199(5) Uani 1 1 d . . .
C2 C -0.0491(4) 0.2827(3) 0.0584(2) 0.0189(7) Uani 1 1 d . . .
C1 C -0.1318(5) 0.3859(3) 0.1290(3) 0.0260(8) Uani 1 1 d . . .
H1A H -0.2427 0.3447 0.1467 0.039 Uiso 1 1 calc R . .
H1B H -0.1696 0.4590 0.0904 0.039 Uiso 1 1 calc R . .
H1C H -0.0357 0.4197 0.1947 0.039 Uiso 1 1 calc R . .
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
O2 Co1 O2 180.00(13) 2 . ?
O2 Co1 O1 91.01(9) 2 . ?
O2 Co1 O1 88.99(9) . . ?
O2 Co1 O1 88.99(9) 2 2 ?
O2 Co1 O1 91.01(9) . 2 ?
O1 Co1 O1 180.00(12) . 2 ?
O2 Co1 N1 90.85(9) 2 . ?
O2 Co1 N1 89.15(9) . . ?
O1 Co1 N1 88.09(9) . . ?
O1 Co1 N1 91.91(9) 2 . ?
O2 Co1 N1 89.15(9) 2 2 ?
O2 Co1 N1 90.85(9) . 2 ?
O1 Co1 N1 91.91(9) . 2 ?
O1 Co1 N1 88.09(9) 2 2 ?
N1 Co1 N1 180.00(13) . 2 ?
C10 N1 C6 117.0(3) . . ?
C10 N1 Co1 124.8(2) . . ?
C6 N1 Co1 118.2(2) . . ?
C4 O1 Co1 121.6(2) . . ?
O3 N3 C11 126.2(3) . . ?
O3 N3 C13 121.8(2) . . ?
C11 N3 C13 111.8(2) . . ?
O4 N2 C11 127.4(3) . . ?
O4 N2 C12 121.6(2) . . ?
C11 N2 C12 110.8(2) . . ?
N3 C13 C16 110.8(2) . . ?
N3 C13 C17 106.1(2) . . ?
C16 C13 C17 110.9(2) . . ?
N3 C13 C12 99.3(2) . . ?
C16 C13 C12 116.0(3) . . ?
C17 C13 C12 112.7(2) . . ?
N3 C11 N2 107.9(3) . . ?
N3 C11 C8 127.3(3) . . ?
N2 C11 C8 124.6(3) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 C11 119.7(3) . . ?
C9 C8 C11 122.4(3) . . ?
N1 C6 C7 123.9(3) . . ?
N1 C6 H6A 118.1 . . ?
C7 C6 H6A 118.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C12 C15 109.9(3) . . ?
N2 C12 C14 106.0(2) . . ?
C15 C12 C14 111.0(3) . . ?
N2 C12 C13 100.2(2) . . ?
C15 C12 C13 115.0(3) . . ?
C14 C12 C13 113.9(3) . . ?
N1 C10 C9 123.5(3) . . ?
N1 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
O1 C4 C3 125.3(3) . . ?
O1 C4 C5 114.7(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C4 C3 C2 125.4(3) . . ?
C4 C3 H3A 117.3 . . ?
C2 C3 H3A 117.3 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 O2 Co1 121.18(19) . . ?
O2 C2 C3 125.7(3) . . ?
O2 C2 C1 115.0(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 O2 2.028(2) 2 ?
Co1 O2 2.028(2) . ?
Co1 O1 2.038(2) . ?
Co1 O1 2.038(2) 2 ?
Co1 N1 2.177(3) . ?
Co1 N1 2.177(3) 2 ?
N1 C10 1.339(4) . ?
N1 C6 1.344(4) . ?
O1 C4 1.274(4) . ?
O3 N3 1.285(3) . ?
N3 C11 1.344(4) . ?
N3 C13 1.508(4) . ?
O4 N2 1.276(3) . ?
N2 C11 1.358(4) . ?
N2 C12 1.501(4) . ?
C13 C16 1.517(4) . ?
C13 C17 1.534(4) . ?
C13 C12 1.544(4) . ?
C11 C8 1.462(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 C12 1.528(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C7 1.394(4) . ?
C8 C9 1.401(4) . ?
C6 C7 1.369(4) . ?
C6 H6A 0.9300 . ?
C5 C4 1.511(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C12 C14 1.529(4) . ?
C10 C9 1.379(4) . ?
C10 H10A 0.9300 . ?
C4 C3 1.398(5) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C3 C2 1.396(5) . ?
C3 H3A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O2 C2 1.271(4) . ?
C2 C1 1.511(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
