#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/33/2203326.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_2203326
loop_
_publ_author_name
'Miao Du'
'Xiao-Jun Zhao'
_publ_section_title
;
 Diaquabis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dithiocyanatocobalt(II)
 dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m269
_journal_paper_doi               10.1107/S1600536804002247
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (S C N)2 (C12 H8 N4 S)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C26 H20 Co N10 O2 S4, 2H2 O'
_chemical_formula_sum            'C26 H24 Co N10 O4 S4'
_chemical_formula_weight         727.76
_chemical_name_systematic
;
Diaquabis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dithiocyanatocobalt(II)
dihydrate
;
_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                104.593(2)
_cell_angle_beta                 93.1490(10)
_cell_angle_gamma                112.1480(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0566(5)
_cell_length_b                   8.3022(6)
_cell_length_c                   14.8495(10)
_cell_measurement_reflns_used    674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.33
_cell_volume                     768.79(9)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4193
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.8297
_exptl_absorpt_correction_T_min  0.7305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             373
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0400
_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)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2126
_reflns_number_total             2695
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng6011.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 '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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2203326
_cod_database_fobs_code          2203326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.5000 1.0000 0.02668(18) Uani d S 1 Co
S1 1.03704(13) 0.72056(13) 0.59599(6) 0.0425(2) Uani d . 1 S
N1 0.5995(4) 0.5615(3) 0.87210(16) 0.0307(6) Uani d . 1 N
N2 0.6742(4) 0.7078(4) 0.55877(19) 0.0449(7) Uani d . 1 N
N3 0.7680(4) 0.7419(4) 0.48311(18) 0.0438(7) Uani d . 1 N
N4 1.3531(4) 0.8726(4) 0.28936(19) 0.0459(7) Uani d . 1 N
C1 0.4732(5) 0.5800(4) 0.8084(2) 0.0383(8) Uani d . 1 C
H1A 0.3399 0.5636 0.8198 0.046 Uiso calc R 1 H
C2 0.5292(5) 0.6217(5) 0.7272(2) 0.0421(8) Uani d . 1 C
H2A 0.4346 0.6300 0.6843 0.050 Uiso calc R 1 H
C3 0.7294(5) 0.6512(4) 0.7102(2) 0.0330(7) Uani d . 1 C
C4 0.8613(5) 0.6356(4) 0.7760(2) 0.0393(8) Uani d . 1 C
H4A 0.9973 0.6565 0.7677 0.047 Uiso calc R 1 H
C5 0.7902(5) 0.5888(4) 0.8541(2) 0.0373(7) Uani d . 1 C
H5A 0.8805 0.5756 0.8968 0.045 Uiso calc R 1 H
C6 0.7939(5) 0.6923(4) 0.6230(2) 0.0348(7) Uani d . 1 C
C7 0.9566(5) 0.7504(4) 0.4915(2) 0.0342(7) Uani d . 1 C
C8 1.0933(5) 0.7870(4) 0.4207(2) 0.0341(7) Uani d . 1 C
C9 1.0238(5) 0.8181(5) 0.3403(2) 0.0430(8) Uani d . 1 C
H9A 0.8895 0.8107 0.3288 0.052 Uiso calc R 1 H
C10 1.1601(5) 0.8607(5) 0.2771(2) 0.0481(9) Uani d . 1 C
H10A 1.1131 0.8820 0.2233 0.058 Uiso calc R 1 H
C11 1.4152(5) 0.8367(5) 0.3655(2) 0.0468(9) Uani d . 1 C
H11A 1.5487 0.8409 0.3741 0.056 Uiso calc R 1 H
C12 1.2925(5) 0.7936(4) 0.4320(2) 0.0418(8) Uani d . 1 C
H12A 1.3428 0.7692 0.4840 0.050 Uiso calc R 1 H
S2 0.79008(13) 0.05595(11) 0.96369(6) 0.0425(2) Uani d . 1 S
O1W 0.2488(3) 0.2691(3) 0.91010(15) 0.0401(5) Uani d D 1 O
H1WA 0.1397 0.2341 0.9360 0.060 Uiso d RD 1 H
H1WB 0.2678 0.1725 0.8817 0.060 Uiso d RD 1 H
N5 0.6827(4) 0.3541(4) 0.99392(19) 0.0376(6) Uani d . 1 N
C13 0.7278(4) 0.2311(4) 0.9808(2) 0.0298(7) Uani d . 1 C
O2W 0.3285(4) -0.0224(3) 0.81157(17) 0.0555(7) Uani d D 1 O
H2WB 0.4332 0.0305 0.7852 0.083 Uiso d RD 1 H
H2WA 0.3718 -0.0612 0.8546 0.083 Uiso d RD 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'
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'
O O 0.0106 0.0060 '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_667 . 180 yes
N1 Co1 N5 . . 88.71(10) yes
N1 Co1 N5 . 2_667 91.29(10) yes
N1 Co1 O1w . . 86.49(8) yes
N1 Co1 O1w . 2_667 93.51(9) yes
N1 Co1 N5 2_667 . 91.29(10) no
N1 Co1 N5 2_667 2_667 88.71(10) no
N1 Co1 O1w 2_667 . 93.51(9) no
N1 Co1 O1w 2_667 2_667 86.49(8) no
N5 Co1 N5 . 2_667 180 yes
N5 Co1 O1w . . 91.13(10) yes
N5 Co1 O1w . 2_667 88.87(10) yes
N5 Co1 O1w 2_667 . 88.87(10) no
N5 Co1 O1w 2_667 2_667 91.13(10) no
O1w Co1 O1w . 2_667 180 yes
C6 S1 C7 . . 87.05(15) no
C5 N1 C1 . . 116.3(3) no
C5 N1 Co1 . . 122.24(19) no
C1 N1 Co1 . . 121.4(2) no
C6 N2 N3 . . 112.8(3) no
C7 N3 N2 . . 112.7(3) no
C10 N4 C11 . . 117.2(3) no
N1 C1 C2 . . 123.8(3) no
N1 C1 H1A . . 118.1 no
C2 C1 H1A . . 118.1 no
C1 C2 C3 . . 118.8(3) no
C1 C2 H2A . . 120.6 no
C3 C2 H2A . . 120.6 no
C4 C3 C2 . . 117.7(3) no
C4 C3 C6 . . 121.8(3) no
C2 C3 C6 . . 120.5(3) no
C5 C4 C3 . . 119.4(3) no
C5 C4 H4A . . 120.3 no
C3 C4 H4A . . 120.3 no
N1 C5 C4 . . 123.8(3) no
N1 C5 H5A . . 118.1 no
C4 C5 H5A . . 118.1 no
N2 C6 C3 . . 123.8(3) no
N2 C6 S1 . . 113.7(2) no
C3 C6 S1 . . 122.4(2) no
N3 C7 C8 . . 124.0(3) no
N3 C7 S1 . . 113.6(2) no
C8 C7 S1 . . 122.4(2) no
C12 C8 C9 . . 118.0(3) no
C12 C8 C7 . . 122.2(3) no
C9 C8 C7 . . 119.8(3) no
C8 C9 C10 . . 118.4(3) no
C8 C9 H9A . . 120.8 no
C10 C9 H9A . . 120.8 no
N4 C10 C9 . . 123.6(3) no
N4 C10 H10A . . 118.2 no
C9 C10 H10A . . 118.2 no
N4 C11 C12 . . 123.6(3) no
N4 C11 H11A . . 118.2 no
C12 C11 H11A . . 118.2 no
C11 C12 C8 . . 119.2(3) no
C11 C12 H12A . . 120.4 no
C8 C12 H12A . . 120.4 no
Co1 O1W H1WA . . 113.4 no
Co1 O1W H1WB . . 119.9 no
H1WA O1W H1WB . . 107.4 no
C13 N5 Co1 . . 159.7(3) no
N5 C13 S2 . . 179.1(3) no
H2WB O2W H2WA . . 108.9 no
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 . 2.174(2) yes
Co1 N5 . 2.067(2) yes
Co1 O1W . 2.118(2) yes
Co1 N5 2_667 2.067(2) no
Co1 O1W 2_667 2.118(2) no
Co1 N1 2_667 2.174(2) no
S1 C6 . 1.726(3) no
S1 C7 . 1.730(3) no
N1 C5 . 1.332(4) no
N1 C1 . 1.340(4) no
N2 C6 . 1.302(4) no
N2 N3 . 1.372(4) no
N3 C7 . 1.303(4) no
N4 C10 . 1.327(4) no
N4 C11 . 1.331(4) no
C1 C2 . 1.375(4) no
C1 H1A . 0.9300 no
C2 C3 . 1.389(4) no
C2 H2A . 0.9300 no
C3 C4 . 1.375(4) no
C3 C6 . 1.474(4) no
C4 C5 . 1.375(4) no
C4 H4A . 0.9300 no
C5 H5A . 0.9300 no
C7 C8 . 1.476(4) no
C8 C12 . 1.385(5) no
C8 C9 . 1.386(4) no
C9 C10 . 1.393(4) no
C9 H9A . 0.9300 no
C10 H10A . 0.9300 no
C11 C12 . 1.376(4) no
C11 H11A . 0.9300 no
C12 H12A . 0.9300 no
S2 C13 . 1.637(3) no
O1W H1WA . 0.8635 no
O1W H1WB . 0.8691 no
N5 C13 . 1.155(4) no
O2W H2WB . 0.8749 no
O2W H2WA . 0.8722 no
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
O1w H1wa S2 1_455 0.86 2.472 3.304(3) 162 yes
O1w H1wb O2w 1_555 0.87 1.900 2.766(3) 174 yes
O2w H2wb N4 2_766 0.88 1.966 2.836(4) 173 yes
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
_geom_torsion_publ_flag
N5 Co1 N1 C5 . -35.1(2) no
N5 Co1 N1 C5 2_667 144.9(2) no
O1W Co1 N1 C5 2_667 53.7(2) no
O1W Co1 N1 C5 . -126.3(2) no
N5 Co1 N1 C1 . 147.2(2) no
N5 Co1 N1 C1 2_667 -32.8(2) no
O1W Co1 N1 C1 2_667 -124.0(2) no
O1W Co1 N1 C1 . 56.0(2) no
C6 N2 N3 C7 . 0.3(4) no
C5 N1 C1 C2 . 1.1(5) no
Co1 N1 C1 C2 . 178.9(3) no
N1 C1 C2 C3 . -1.6(5) no
C1 C2 C3 C4 . 0.4(5) no
C1 C2 C3 C6 . 178.7(3) no
C2 C3 C4 C5 . 1.2(5) no
C6 C3 C4 C5 . -177.0(3) no
C1 N1 C5 C4 . 0.7(5) no
Co1 N1 C5 C4 . -177.1(3) no
C3 C4 C5 N1 . -1.8(5) no
N3 N2 C6 C3 . -178.4(3) no
N3 N2 C6 S1 . 0.6(4) no
C4 C3 C6 N2 . 179.9(3) no
C2 C3 C6 N2 . 1.7(5) no
C4 C3 C6 S1 . 1.0(4) no
C2 C3 C6 S1 . -177.2(2) no
C7 S1 C6 N2 . -0.9(3) no
C7 S1 C6 C3 . 178.1(3) no
N2 N3 C7 C8 . -179.4(3) no
N2 N3 C7 S1 . -1.0(4) no
C6 S1 C7 N3 . 1.1(3) no
C6 S1 C7 C8 . 179.5(3) no
N3 C7 C8 C12 . -179.5(3) no
S1 C7 C8 C12 . 2.3(4) no
N3 C7 C8 C9 . 1.2(5) no
S1 C7 C8 C9 . -177.0(3) no
C12 C8 C9 C10 . -2.3(5) no
C7 C8 C9 C10 . 177.0(3) no
C11 N4 C10 C9 . 1.8(5) no
C8 C9 C10 N4 . 0.3(6) no
C10 N4 C11 C12 . -1.9(5) no
N4 C11 C12 C8 . -0.2(5) no
C9 C8 C12 C11 . 2.3(5) no
C7 C8 C12 C11 . -177.0(3) no
O1W Co1 N5 C13 2_667 163.5(7) no
O1W Co1 N5 C13 . -16.5(7) no
N1 Co1 N5 C13 2_667 77.0(7) no
N1 Co1 N5 C13 . -103.0(7) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308725
