#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207402
loop_
_publ_author_name
'Li-Ya Wang'
'Jiu-Li Chang'
'Kai Jiang'
'Lu-Fang Ma'
'Yu-Fang Wang'
_publ_section_title
;Bis[1-hydroxy-4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl)-4,5-dihydro-1H-imidazole]nitratocobalt(II)
 nitrate
;
_journal_coeditor_code           XU6046
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2230
_journal_page_last               m2231
_journal_paper_doi               10.1107/S1600536805031508
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (N O3) (C10 H15 N3 O S)2] N O3'
_chemical_formula_moiety         'C20 H30 Co N7 O5 S2 +, N O3 -'
_chemical_formula_sum            'C20 H30 Co N8 O8 S2'
_chemical_formula_weight         633.59
_chemical_name_systematic
;
Bis[1-hydroxy-4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl)-4,5-dihydro-
1H-imidazole]nitratocobalt(II) nitrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1701(8)
_cell_length_b                   10.4625(6)
_cell_length_c                   10.6961(7)
_cell_measurement_reflns_used    5723
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.5
_cell_volume                     1473.84(16)
_computing_cell_refinement       'SAINT (Bruker 2002)'
_computing_data_collection       'SMART (Bruker 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13046
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details 'Flack (1983), 1385 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.019(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.028
_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)+(0.0407P)²+0.1802P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                2897
_reflns_number_total             3326
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207402
_cod_database_fobs_code          2207402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Co1 0.5000 0.0000 0.61307(3) 0.04512(11) Uani d S 1 Co
S1 0.76523(5) -0.26580(6) 0.67972(6) 0.05813(17) Uani d . 1 S
O1 0.82469(12) -0.07507(17) 0.87215(16) 0.0595(4) Uani d D 1 O
H1' 0.8817 -0.0724 0.8415 0.089 Uiso calc RD 1 H
O2 0.5000 0.0000 0.2587(3) 0.170(2) Uani d S 1 O
O3 0.43059(16) -0.0532(2) 0.43450(19) 0.0779(6) Uani d . 1 O
O4 0.42685(15) 0.5457(2) 0.39347(19) 0.0760(5) Uani d . 1 O
O5 0.5000 0.5000 0.2180(2) 0.0766(7) Uani d S 1 O
N1 0.59752(13) -0.16434(17) 0.61430(18) 0.0483(4) Uani d . 1 N
N2 0.61427(14) 0.06220(18) 0.73083(17) 0.0467(4) Uani d . 1 N
N3 0.76417(12) 0.01760(18) 0.81716(16) 0.0470(4) Uani d . 1 N
N4 0.5000 0.0000 0.3715(3) 0.0887(11) Uani d S 1 N
N5 0.5000 0.5000 0.3371(3) 0.0565(6) Uani d S 1 N
C1 0.6851(2) -0.3507(2) 0.5866(2) 0.0619(6) Uani d . 1 C
H1 0.6981 -0.4326 0.5571 0.074 Uiso calc R 1 H
C2 0.60040(19) -0.2834(2) 0.5614(2) 0.0581(6) Uani d . 1 C
H2 0.5481 -0.3152 0.5121 0.070 Uiso calc R 1 H
C3 0.67997(15) -0.1437(2) 0.6803(2) 0.0438(4) Uani d . 1 C
C4 0.68644(14) -0.0210(2) 0.74420(17) 0.0411(4) Uani d . 1 C
C5 0.64501(17) 0.1795(2) 0.8029(2) 0.0515(5) Uani d . 1 C
C6 0.72717(18) 0.1253(2) 0.8956(2) 0.0545(5) Uani d . 1 C
C7 0.6930(3) 0.2728(3) 0.7071(3) 0.0782(8) Uani d . 1 C
H7A 0.7538 0.2356 0.6734 0.117 Uiso calc R 1 H
H7B 0.7093 0.3518 0.7479 0.117 Uiso calc R 1 H
H7C 0.6457 0.2886 0.6406 0.117 Uiso calc R 1 H
C8 0.5551(2) 0.2421(3) 0.8643(3) 0.0754(8) Uani d . 1 C
H8A 0.5142 0.2832 0.8019 0.113 Uiso calc R 1 H
H8B 0.5784 0.3045 0.9235 0.113 Uiso calc R 1 H
H8C 0.5154 0.1785 0.9067 0.113 Uiso calc R 1 H
C9 0.8121(2) 0.2116(3) 0.9327(3) 0.0779(8) Uani d . 1 C
H9A 0.8588 0.1658 0.9851 0.117 Uiso calc R 1 H
H9B 0.7854 0.2836 0.9777 0.117 Uiso calc R 1 H
H9C 0.8468 0.2411 0.8592 0.117 Uiso calc R 1 H
C10 0.6757(3) 0.0691(3) 1.0141(2) 0.0729(7) Uani d . 1 C
H10A 0.6237 0.0099 0.9896 0.109 Uiso calc R 1 H
H10B 0.6460 0.1371 1.0620 0.109 Uiso calc R 1 H
H10C 0.7256 0.0257 1.0638 0.109 Uiso calc R 1 H
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N1 . 2_655 179.30(11) yes
N1 Co1 N2 . . 79.21(7) yes
N1 Co1 N2 . 2_655 100.35(7) yes
N1 Co1 O3 . . 92.95(8) yes
N1 Co1 O3 . 2_655 87.67(8) yes
N2 Co1 N2 2_655 . 104.94(10) yes
N2 Co1 O3 2_655 . 98.48(8) yes
N2 Co1 O3 . . 156.26(7) yes
O3 Co1 O3 . 2_655 58.53(11) yes
N1 Co1 O3 2_655 . 87.67(8) ?
N2 Co1 O3 2_655 2_655 156.26(7) ?
N2 Co1 O3 . 2_655 98.48(8) ?
N2 Co1 N1 2_655 2_655 79.21(7) ?
N2 Co1 N1 . 2_655 100.35(7) ?
N1 Co1 O3 2_655 2_655 92.95(8) ?
C3 S1 C1 . . 89.11(12) ?
N3 O1 H1' . . 109.5 ?
N4 O3 Co1 . . 92.93(16) ?
C3 N1 C2 . . 110.41(19) ?
C3 N1 Co1 . . 111.51(14) ?
C2 N1 Co1 . . 138.01(16) ?
C4 N2 C5 . . 107.08(17) ?
C4 N2 Co1 . . 112.91(14) ?
C5 N2 Co1 . . 139.88(14) ?
C4 N3 O1 . . 118.18(18) ?
C4 N3 C6 . . 107.73(16) ?
O1 N3 C6 . . 118.63(17) ?
O2 N4 O3 . . 122.19(14) ?
O2 N4 O3 . 2_655 122.19(14) ?
O3 N4 O3 . 2_655 115.6(3) ?
O4 N5 O4 . 2_665 121.5(3) ?
O4 N5 O5 . . 119.26(15) ?
O4 N5 O5 2_665 . 119.25(15) ?
C2 C1 S1 . . 110.99(19) ?
C2 C1 H1 . . 124.5 ?
S1 C1 H1 . . 124.5 ?
C1 C2 N1 . . 114.6(2) ?
C1 C2 H2 . . 122.7 ?
N1 C2 H2 . . 122.7 ?
N1 C3 C4 . . 116.45(17) ?
N1 C3 S1 . . 114.87(16) ?
C4 C3 S1 . . 128.68(15) ?
N2 C4 N3 . . 114.76(18) ?
N2 C4 C3 . . 119.80(17) ?
N3 C4 C3 . . 125.42(17) ?
N2 C5 C8 . . 111.54(19) ?
N2 C5 C7 . . 106.55(19) ?
C8 C5 C7 . . 109.6(2) ?
N2 C5 C6 . . 102.39(17) ?
C8 C5 C6 . . 115.0(2) ?
C7 C5 C6 . . 111.3(2) ?
N3 C6 C9 . . 111.3(2) ?
N3 C6 C10 . . 108.4(2) ?
C9 C6 C10 . . 109.8(2) ?
N3 C6 C5 . . 98.20(17) ?
C9 C6 C5 . . 117.8(2) ?
C10 C6 C5 . . 110.5(2) ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C6 C10 H10A . . 109.5 ?
C6 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C6 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . 2.1461(18) yes
Co1 N2 . 2.0676(18) yes
Co1 O3 . 2.1894(19) yes
Co1 N1 2_655 2.1461(18) ?
Co1 N2 2_655 2.0676(18) ?
Co1 O3 2_655 2.1895(19) ?
S1 C3 . 1.701(2) ?
S1 C1 . 1.701(3) ?
O1 N3 . 1.386(2) yes
O1 H1' . 0.8200 ?
O2 N4 . 1.207(4) ?
O3 N4 . 1.265(2) ?
O4 N5 . 1.233(2) ?
O5 N5 . 1.274(3) ?
N1 C3 . 1.313(3) ?
N1 C2 . 1.368(3) ?
N2 C4 . 1.297(3) ?
N2 C5 . 1.504(3) ?
N3 C4 . 1.349(2) ?
N3 C6 . 1.487(3) ?
N4 O3 2_655 1.265(2) ?
N5 O4 2_665 1.233(2) ?
C1 C2 . 1.346(4) ?
C1 H1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3 C4 . 1.457(3) ?
C5 C8 . 1.505(3) ?
C5 C7 . 1.550(4) ?
C5 C6 . 1.573(3) ?
C6 C9 . 1.491(4) ?
C6 C10 . 1.553(4) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1' O5 3_646 0.82 1.85 2.6227(19) 158 yes
