#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/36/2203688.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_2203688
loop_
_publ_author_name
'Wang, Dong-Hua'
'Li, Xun'
'Liu, Xin-Gang'
_publ_section_title
Tetra-μ-acetato-κ⁸O:O'-bis[(2-benzylidene-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-one-κN)cobalt(II)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m703
_journal_page_last               m704
_journal_paper_doi               10.1107/S1600536804010049
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co2 (C2 H3 O2)4 (C13 H12 N2 O S)2]'
_chemical_formula_moiety         'C34 H36 Co2 N4 O10 S2'
_chemical_formula_sum            'C34 H36 Co2 N4 O10 S2'
_chemical_formula_weight         842.65
_chemical_melting_point          555
_chemical_name_systematic
;Tetrakis(μ-acetato-O:O')bis[(2-benzylidene-6,7-dihydro-5H-thiazolo[3,2-a]
pyrimidin-3-one)cobalt(II)]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 123.375(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.268(6)
_cell_length_b                   12.924(4)
_cell_length_c                   14.674(4)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.1
_cell_volume                     3526.6(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10022
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.084P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.194
_reflns_number_gt                2816
_reflns_number_total             3625
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya6198.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3526.5(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203688
_cod_database_fobs_code          2203688
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_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 0.052626(16) 0.43095(2) 0.05556(3) 0.02764(12) Uani d . 1 Co
S1 0.02137(3) 0.17599(5) 0.11147(6) 0.04320(19) Uani d . 1 S
O1 0.15789(11) -0.04697(15) 0.22235(19) 0.0565(6) Uani d . 1 O
N1 0.12767(11) 0.30589(16) 0.15814(18) 0.0374(5) Uani d . 1 N
N2 0.15660(11) 0.12970(16) 0.21094(17) 0.0372(5) Uani d . 1 N
C1 0.20530(13) 0.3292(2) 0.2130(3) 0.0482(7) Uani d . 1 C
H1A 0.2145 0.3986 0.2430 0.058 Uiso calc R 1 H
H1B 0.2179 0.3275 0.1594 0.058 Uiso calc R 1 H
C2 0.25250(15) 0.2537(2) 0.3035(2) 0.0510(7) Uani d . 1 C
H2A 0.2461 0.2636 0.3632 0.061 Uiso calc R 1 H
H2B 0.3025 0.2672 0.3308 0.061 Uiso calc R 1 H
C3 0.23436(13) 0.1431(2) 0.2638(2) 0.0452(7) Uani d . 1 C
H3A 0.2477 0.1291 0.2123 0.054 Uiso calc R 1 H
H3B 0.2603 0.0957 0.3247 0.054 Uiso calc R 1 H
C4 0.11079(13) 0.21350(19) 0.1640(2) 0.0342(5) Uani d . 1 C
C5 0.12489(14) 0.0336(2) 0.1955(2) 0.0396(6) Uani d . 1 C
C6 0.04599(14) 0.0461(2) 0.1428(2) 0.0385(6) Uani d . 1 C
C7 0.00417(14) -0.0350(2) 0.1253(2) 0.0417(6) Uani d . 1 C
H7 0.0274 -0.0987 0.1437 0.050 Uiso calc R 1 H
C8 -0.07251(14) -0.0393(2) 0.0816(2) 0.0407(6) Uani d . 1 C
C9 -0.11410(16) 0.0469(2) 0.0675(3) 0.0567(8) Uani d . 1 C
H9 -0.0934 0.1124 0.0827 0.068 Uiso calc R 1 H
C10 -0.18588(17) 0.0367(3) 0.0310(3) 0.0625(9) Uani d . 1 C
H10 -0.2128 0.0954 0.0218 0.075 Uiso calc R 1 H
C11 -0.21760(17) -0.0588(3) 0.0084(3) 0.0603(9) Uani d . 1 C
H11 -0.2657 -0.0652 -0.0152 0.072 Uiso calc R 1 H
C12 -0.17761(17) -0.1449(3) 0.0208(3) 0.0586(8) Uani d . 1 C
H12 -0.1989 -0.2099 0.0048 0.070 Uiso calc R 1 H
C13 -0.10541(16) -0.1357(2) 0.0572(2) 0.0478(7) Uani d . 1 C
H13 -0.0790 -0.1947 0.0652 0.057 Uiso calc R 1 H
O2 0.10564(10) 0.49276(16) -0.00353(17) 0.0515(5) Uani d . 1 O
O3 0.01541(10) 0.60443(15) -0.09709(17) 0.0468(5) Uani d . 1 O
C14 0.07582(14) 0.5676(2) -0.0678(2) 0.0392(6) Uani d . 1 C
C15 0.11445(16) 0.6190(3) -0.1128(3) 0.0544(8) Uani d . 1 C
H15A 0.1513 0.6635 -0.0582 0.082 Uiso calc R 1 H
H15B 0.0809 0.6592 -0.1757 0.082 Uiso calc R 1 H
H15C 0.1359 0.5673 -0.1332 0.082 Uiso calc R 1 H
O4 -0.00434(10) 0.35135(15) -0.08078(16) 0.0492(5) Uani d . 1 O
O5 -0.09534(10) 0.46361(15) -0.17070(15) 0.0490(5) Uani d . 1 O
C16 -0.06290(14) 0.3811(2) -0.1632(2) 0.0403(6) Uani d . 1 C
C17 -0.09765(18) 0.3130(3) -0.2622(3) 0.0622(9) Uani d . 1 C
H17A -0.1473 0.3319 -0.3101 0.093 Uiso calc R 1 H
H17B -0.0943 0.2421 -0.2404 0.093 Uiso calc R 1 H
H17C -0.0736 0.3215 -0.2995 0.093 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
O5 Co1 O4 5_565 . 166.92(8)
O5 Co1 O3 5_565 5_565 89.19(9)
O4 Co1 O3 . 5_565 91.02(9)
O5 Co1 O2 5_565 . 88.48(9)
O4 Co1 O2 . . 88.39(9)
O3 Co1 O2 5_565 . 166.99(8)
O5 Co1 N1 5_565 . 95.42(8)
O4 Co1 N1 . . 97.63(8)
O3 Co1 N1 5_565 . 92.38(8)
O2 Co1 N1 . . 100.58(8)
O5 Co1 Co1 5_565 5_565 84.75(6)
O4 Co1 Co1 . 5_565 82.55(6)
O3 Co1 Co1 5_565 5_565 77.19(6)
O2 Co1 Co1 . 5_565 89.85(6)
N1 Co1 Co1 . 5_565 169.57(6)
C6 S1 C4 . . 91.93(12)
C4 N1 C1 . . 117.1(2)
C4 N1 Co1 . . 126.30(17)
C1 N1 Co1 . . 116.06(16)
C4 N2 C5 . . 116.8(2)
C4 N2 C3 . . 120.2(2)
C5 N2 C3 . . 122.7(2)
N1 C1 C2 . . 112.7(2)
N1 C1 H1A . . 109.1
C2 C1 H1A . . 109.1
N1 C1 H1B . . 109.1
C2 C1 H1B . . 109.1
H1A C1 H1B . . 107.8
C1 C2 C3 . . 111.2(2)
C1 C2 H2A . . 109.4
C3 C2 H2A . . 109.4
C1 C2 H2B . . 109.4
C3 C2 H2B . . 109.4
N2 C3 C2 . . 107.7(2)
N2 C3 H3A . . 110.2
C2 C3 H3A . . 110.2
N2 C3 H3B . . 110.2
C2 C3 H3B . . 110.2
H3A C3 H3B . . 108.5
N1 C4 N2 . . 127.2(2)
N1 C4 S1 . . 122.34(19)
N2 C4 S1 . . 110.41(18)
O1 C5 N2 . . 123.7(2)
O1 C5 C6 . . 126.5(2)
N2 C5 C6 . . 109.7(2)
C7 C6 C5 . . 121.0(2)
C7 C6 S1 . . 128.4(2)
C5 C6 S1 . . 110.55(19)
C6 C7 C8 . . 129.9(3)
C6 C7 H7 . . 115.0
C8 C7 H7 . . 115.0
C13 C8 C9 . . 117.9(3)
C13 C8 C7 . . 118.2(3)
C9 C8 C7 . . 123.9(3)
C10 C9 C8 . . 120.9(3)
C10 C9 H9 . . 119.5
C8 C9 H9 . . 119.5
C11 C10 C9 . . 120.8(3)
C11 C10 H10 . . 119.6
C9 C10 H10 . . 119.6
C10 C11 C12 . . 119.2(3)
C10 C11 H11 . . 120.4
C12 C11 H11 . . 120.4
C11 C12 C13 . . 120.6(3)
C11 C12 H12 . . 119.7
C13 C12 H12 . . 119.7
C8 C13 C12 . . 120.6(3)
C8 C13 H13 . . 119.7
C12 C13 H13 . . 119.7
C14 O2 Co1 . . 116.34(17)
C14 O3 Co1 . 5_565 131.67(18)
O2 C14 O3 . . 124.9(3)
O2 C14 C15 . . 118.5(2)
O3 C14 C15 . . 116.6(3)
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C16 O4 Co1 . . 124.49(18)
C16 O5 Co1 . 5_565 122.03(17)
O4 C16 O5 . . 125.8(3)
O4 C16 C17 . . 117.6(3)
O5 C16 C17 . . 116.6(2)
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O5 5_565 1.9617(19)
Co1 O4 . 1.969(2)
Co1 O3 5_565 1.9728(19)
Co1 O2 . 1.977(2)
Co1 N1 . 2.214(2)
Co1 Co1 5_565 2.6708(8)
S1 C6 . 1.747(3)
S1 C4 . 1.762(3)
O1 C5 . 1.209(3)
N1 C4 . 1.269(3)
N1 C1 . 1.482(3)
N2 C4 . 1.384(3)
N2 C5 . 1.384(3)
N2 C3 . 1.467(3)
C1 C2 . 1.512(4)
C1 H1A . 0.9700
C1 H1B . 0.9700
C2 C3 . 1.512(4)
C2 H2A . 0.9700
C2 H2B . 0.9700
C3 H3A . 0.9700
C3 H3B . 0.9700
C5 C6 . 1.489(4)
C6 C7 . 1.330(4)
C7 C8 . 1.458(4)
C7 H7 . 0.9300
C8 C13 . 1.389(4)
C8 C9 . 1.390(4)
C9 C10 . 1.385(4)
C9 H9 . 0.9300
C10 C11 . 1.369(4)
C10 H10 . 0.9300
C11 C12 . 1.373(5)
C11 H11 . 0.9300
C12 C13 . 1.393(4)
C12 H12 . 0.9300
C13 H13 . 0.9300
O2 C14 . 1.256(3)
O3 C14 . 1.259(3)
O3 Co1 5_565 1.9728(19)
C14 C15 . 1.497(4)
C15 H15A . 0.9600
C15 H15B . 0.9600
C15 H15C . 0.9600
O4 C16 . 1.255(3)
O5 C16 . 1.259(3)
O5 Co1 5_565 1.9617(19)
C16 C17 . 1.498(4)
C17 H17A . 0.9600
C17 H17B . 0.9600
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_site_symmetry_1
_geom_torsion
O5 Co1 N1 C4 5_565 134.3(2)
O4 Co1 N1 C4 . -46.4(2)
O3 Co1 N1 C4 5_565 44.9(2)
O2 Co1 N1 C4 . -136.2(2)
Co1 Co1 N1 C4 5_565 43.9(5)
O5 Co1 N1 C1 5_565 -54.5(2)
O4 Co1 N1 C1 . 124.7(2)
O3 Co1 N1 C1 5_565 -144.0(2)
O2 Co1 N1 C1 . 34.9(2)
Co1 Co1 N1 C1 5_565 -145.0(3)
C4 N1 C1 C2 . -23.4(4)
Co1 N1 C1 C2 . 164.6(2)
N1 C1 C2 C3 . 52.3(3)
C4 N2 C3 C2 . 27.1(3)
C5 N2 C3 C2 . -159.5(2)
C1 C2 C3 N2 . -52.1(3)
C1 N1 C4 N2 . -4.0(4)
Co1 N1 C4 N2 . 167.06(19)
C1 N1 C4 S1 . 175.3(2)
Co1 N1 C4 S1 . -13.6(3)
C5 N2 C4 N1 . -172.1(3)
C3 N2 C4 N1 . 1.6(4)
C5 N2 C4 S1 . 8.5(3)
C3 N2 C4 S1 . -177.8(2)
C6 S1 C4 N1 . 175.7(2)
C6 S1 C4 N2 . -4.8(2)
C4 N2 C5 O1 . 172.3(3)
C3 N2 C5 O1 . -1.2(4)
C4 N2 C5 C6 . -8.0(3)
C3 N2 C5 C6 . 178.4(2)
O1 C5 C6 C7 . 3.6(5)
N2 C5 C6 C7 . -176.0(3)
O1 C5 C6 S1 . -176.5(3)
N2 C5 C6 S1 . 3.9(3)
C4 S1 C6 C7 . -179.6(3)
C4 S1 C6 C5 . 0.5(2)
C5 C6 C7 C8 . 175.9(3)
S1 C6 C7 C8 . -4.1(5)
C6 C7 C8 C13 . 171.1(3)
C6 C7 C8 C9 . -11.9(5)
C13 C8 C9 C10 . 0.5(5)
C7 C8 C9 C10 . -176.5(3)
C8 C9 C10 C11 . 0.2(6)
C9 C10 C11 C12 . -0.8(6)
C10 C11 C12 C13 . 0.7(5)
C9 C8 C13 C12 . -0.6(4)
C7 C8 C13 C12 . 176.5(3)
C11 C12 C13 C8 . 0.0(5)
O5 Co1 O2 C14 5_565 -85.4(2)
O4 Co1 O2 C14 . 81.9(2)
O3 Co1 O2 C14 5_565 -5.7(5)
N1 Co1 O2 C14 . 179.3(2)
Co1 Co1 O2 C14 5_565 -0.7(2)
Co1 O2 C14 O3 . -0.6(4)
Co1 O2 C14 C15 . 178.5(2)
Co1 O3 C14 O2 5_565 2.6(4)
Co1 O3 C14 C15 5_565 -176.61(19)
O5 Co1 O4 C16 5_565 -15.5(5)
O3 Co1 O4 C16 5_565 75.3(2)
O2 Co1 O4 C16 . -91.7(2)
N1 Co1 O4 C16 . 167.9(2)
Co1 Co1 O4 C16 5_565 -1.6(2)
Co1 O4 C16 O5 . -2.5(4)
Co1 O4 C16 C17 . 177.3(2)
Co1 O5 C16 O4 5_565 6.8(4)
Co1 O5 C16 C17 5_565 -173.0(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139066701
