#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108426.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_2108426
loop_
_publ_author_name
'Duros, Vasilios'
'Papatriantafyllopoulou, Constantina'
'Kitos, Alexandros A.'
'Tasiopoulos, Anastasios J.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Influence of ligand positional isomerism on the molecular and
 supramolecular structures of cobalt(II)-phenylimidazole complexes
;
_journal_coeditor_code           AW5026SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252061900636X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C38 H32 Co N10 S2, 2(C H4 O)'
_chemical_formula_sum            'C40 H40 Co N10 O2 S2'
_chemical_formula_weight         815.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.023(8)
_cell_angle_beta                 95.901(7)
_cell_angle_gamma                107.217(8)
_cell_formula_units_Z            1
_cell_length_a                   8.6822(8)
_cell_length_b                   9.4570(9)
_cell_length_c                   13.6578(12)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6040
_cell_measurement_theta_min      4.2770
_cell_volume                     1026.15(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
PLATON (Spek, 2011); MERCURY (Bruno et al. 2002);
DIAMOND (Brandenburg, 2014); X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             425
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.5771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3549
_reflns_number_total             4241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5026sup1.cif
_cod_data_source_block           7
_cod_original_cell_volume        1026.15(17)
_cod_database_code               2108426
_cod_database_fobs_code          2108426
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co Co 0.5000 0.0000 0.0000 0.01496(11) Uani 1 2 d S . P
N1A N 0.8245(2) 0.1512(2) 0.28699(13) 0.0206(4) Uani 1 1 d D . .
H1A H 0.9216(16) 0.186(3) 0.3232(16) 0.031 Uiso 1 1 d D U .
C2A C 0.7864(2) 0.1130(2) 0.18446(15) 0.0186(4) Uani 1 1 d . . .
H2A H 0.8630 0.1182 0.1414 0.022 Uiso 1 1 calc R U .
N3A N 0.62656(19) 0.06713(18) 0.15296(12) 0.0175(4) Uani 1 1 d . . .
C4A C 0.5598(2) 0.0779(2) 0.24040(15) 0.0190(4) Uani 1 1 d . . .
H4A H 0.4483 0.0530 0.2418 0.023 Uiso 1 1 calc R U .
C5A C 0.6804(2) 0.1303(2) 0.32429(15) 0.0192(4) Uani 1 1 d . . .
C6A C 0.6744(3) 0.1620(2) 0.43391(16) 0.0238(5) Uani 1 1 d . . .
C7A C 0.8039(3) 0.1675(3) 0.50515(17) 0.0322(6) Uani 1 1 d . . .
H7A H 0.8972 0.1516 0.4838 0.039 Uiso 1 1 calc R U .
C8A C 0.7939(3) 0.1967(3) 0.60824(18) 0.0416(7) Uani 1 1 d . . .
H8A H 0.8815 0.2019 0.6559 0.050 Uiso 1 1 calc R U .
C9A C 0.6552(3) 0.2181(3) 0.64033(18) 0.0413(7) Uani 1 1 d . . .
H9A H 0.6493 0.2375 0.7094 0.050 Uiso 1 1 calc R U .
C10A C 0.5255(3) 0.2106(3) 0.57024(18) 0.0354(6) Uani 1 1 d . . .
H10A H 0.4315 0.2241 0.5920 0.042 Uiso 1 1 calc R U .
C11A C 0.5343(3) 0.1830(3) 0.46733(16) 0.0275(5) Uani 1 1 d . . .
H11A H 0.4464 0.1786 0.4203 0.033 Uiso 1 1 calc R U .
N1B N 0.7994(2) 0.3840(2) -0.08532(13) 0.0202(4) Uani 1 1 d D . .
H1B H 0.809(3) 0.4694(17) -0.0993(18) 0.030 Uiso 1 1 d D U .
C2B C 0.6720(2) 0.3065(2) -0.04877(15) 0.0203(4) Uani 1 1 d . . .
H2B H 0.5855 0.3410 -0.0328 0.024 Uiso 1 1 calc R U .
N3B N 0.68554(19) 0.17517(19) -0.03846(12) 0.0179(4) Uani 1 1 d . . .
C4B C 0.8302(2) 0.1702(2) -0.07021(15) 0.0185(4) Uani 1 1 d . . .
H4B H 0.8724 0.0904 -0.0712 0.022 Uiso 1 1 calc R U .
C5B C 0.9025(2) 0.2985(2) -0.09994(14) 0.0173(4) Uani 1 1 d . . .
C6B C 1.0529(2) 0.3429(2) -0.14259(14) 0.0176(4) Uani 1 1 d . . .
C7B C 1.1047(3) 0.4777(2) -0.17281(17) 0.0257(5) Uani 1 1 d . . .
H7B H 1.0442 0.5445 -0.1650 0.031 Uiso 1 1 calc R U .
C8B C 1.2461(3) 0.5135(2) -0.21452(17) 0.0267(5) Uani 1 1 d . . .
H8B H 1.2794 0.6040 -0.2344 0.032 Uiso 1 1 calc R U .
C9B C 1.3368(2) 0.4163(2) -0.22663(16) 0.0237(5) Uani 1 1 d . . .
H9B H 1.4312 0.4405 -0.2547 0.028 Uiso 1 1 calc R U .
C10B C 1.2868(3) 0.2819(3) -0.19674(19) 0.0301(5) Uani 1 1 d . . .
H10B H 1.3475 0.2152 -0.2050 0.036 Uiso 1 1 calc R U .
C11B C 1.1465(3) 0.2465(3) -0.15450(18) 0.0275(5) Uani 1 1 d . . .
H11B H 1.1147 0.1566 -0.1338 0.033 Uiso 1 1 calc R U .
N2 N 0.63040(19) -0.15390(19) -0.04664(13) 0.0195(4) Uani 1 1 d . . .
C12 C 0.6937(2) -0.2233(2) -0.09897(15) 0.0176(4) Uani 1 1 d . . .
S S 0.78707(7) -0.31891(7) -0.17439(4) 0.02719(15) Uani 1 1 d . . .
C13 C 0.2128(4) 0.4090(3) 0.4679(2) 0.0525(8) Uani 1 1 d . . .
H13A H 0.1614 0.4020 0.5264 0.079 Uiso 1 1 calc R U .
H13B H 0.1868 0.4845 0.4389 0.079 Uiso 1 1 calc R U .
H13C H 0.3295 0.4386 0.4883 0.079 Uiso 1 1 calc R U .
O1 O 0.15494(19) 0.2647(2) 0.39439(13) 0.0382(4) Uani 1 1 d D . .
H1 H 0.199(3) 0.274(4) 0.3431(15) 0.057 Uiso 1 1 d D U .
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'
Co Co 0.3494 0.9721 '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'
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
N3A Co N3A 180.0 2_655 .
N3A Co N2 91.85(6) 2_655 2_655
N3A Co N2 88.15(6) . 2_655
N3A Co N2 88.15(6) 2_655 .
N3A Co N2 91.85(6) . .
N2 Co N2 180.0 2_655 .
N3A Co N3B 88.63(6) 2_655 .
N3A Co N3B 91.37(6) . .
N2 Co N3B 91.49(6) 2_655 .
N2 Co N3B 88.51(6) . .
N3A Co N3B 91.37(6) 2_655 2_655
N3A Co N3B 88.63(6) . 2_655
N2 Co N3B 88.51(6) 2_655 2_655
N2 Co N3B 91.49(6) . 2_655
N3B Co N3B 180.0 . 2_655
C2A N1A C5A 107.82(16) . .
C2A N1A H1A 126.3(16) . .
C5A N1A H1A 125.9(16) . .
N3A C2A N1A 111.18(18) . .
N3A C2A H2A 124.4 . .
N1A C2A H2A 124.4 . .
C2A N3A C4A 105.52(16) . .
C2A N3A Co 127.11(13) . .
C4A N3A Co 127.33(13) . .
C5A C4A N3A 110.20(17) . .
C5A C4A H4A 124.9 . .
N3A C4A H4A 124.9 . .
C4A C5A N1A 105.28(17) . .
C4A C5A C6A 131.59(18) . .
N1A C5A C6A 123.13(18) . .
C7A C6A C11A 119.0(2) . .
C7A C6A C5A 121.4(2) . .
C11A C6A C5A 119.5(2) . .
C8A C7A C6A 120.0(2) . .
C8A C7A H7A 120.0 . .
C6A C7A H7A 120.0 . .
C9A C8A C7A 120.4(2) . .
C9A C8A H8A 119.8 . .
C7A C8A H8A 119.8 . .
C10A C9A C8A 120.0(2) . .
C10A C9A H9A 120.0 . .
C8A C9A H9A 120.0 . .
C9A C10A C11A 120.2(2) . .
C9A C10A H10A 119.9 . .
C11A C10A H10A 119.9 . .
C10A C11A C6A 120.3(2) . .
C10A C11A H11A 119.9 . .
C6A C11A H11A 119.9 . .
C2B N1B C5B 108.22(18) . .
C2B N1B H1B 124.0(16) . .
C5B N1B H1B 127.7(16) . .
N3B C2B N1B 111.28(18) . .
N3B C2B H2B 124.4 . .
N1B C2B H2B 124.4 . .
C2B N3B C4B 105.14(17) . .
C2B N3B Co 125.05(13) . .
C4B N3B Co 129.30(14) . .
C5B C4B N3B 110.55(18) . .
C5B C4B H4B 124.7 . .
N3B C4B H4B 124.7 . .
C4B C5B N1B 104.81(17) . .
C4B C5B C6B 130.81(19) . .
N1B C5B C6B 124.34(18) . .
C11B C6B C7B 118.20(19) . .
C11B C6B C5B 119.11(19) . .
C7B C6B C5B 122.69(19) . .
C6B C7B C8B 120.6(2) . .
C6B C7B H7B 119.7 . .
C8B C7B H7B 119.7 . .
C9B C8B C7B 120.5(2) . .
C9B C8B H8B 119.7 . .
C7B C8B H8B 119.7 . .
C8B C9B C10B 119.50(19) . .
C8B C9B H9B 120.3 . .
C10B C9B H9B 120.3 . .
C9B C10B C11B 120.1(2) . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
C6B C11B C10B 121.1(2) . .
C6B C11B H11B 119.5 . .
C10B C11B H11B 119.5 . .
C12 N2 Co 158.73(17) . .
N2 C12 S 178.69(19) . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C13 O1 H1 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N3A 2.1194(16) 2_655
Co N3A 2.1195(16) .
Co N2 2.1241(17) 2_655
Co N2 2.1241(17) .
Co N3B 2.1452(16) .
Co N3B 2.1452(16) 2_655
N1A C2A 1.344(3) .
N1A C5A 1.376(3) .
N1A H1A 0.861(10) .
C2A N3A 1.318(2) .
C2A H2A 0.9300 .
N3A C4A 1.377(2) .
C4A C5A 1.358(3) .
C4A H4A 0.9300 .
C5A C6A 1.469(3) .
C6A C7A 1.390(3) .
C6A C11A 1.394(3) .
C7A C8A 1.389(3) .
C7A H7A 0.9300 .
C8A C9A 1.377(4) .
C8A H8A 0.9300 .
C9A C10A 1.375(4) .
C9A H9A 0.9300 .
C10A C11A 1.385(3) .
C10A H10A 0.9300 .
C11A H11A 0.9300 .
N1B C2B 1.345(3) .
N1B C5B 1.374(3) .
N1B H1B 0.854(10) .
C2B N3B 1.318(3) .
C2B H2B 0.9300 .
N3B C4B 1.380(2) .
C4B C5B 1.362(3) .
C4B H4B 0.9300 .
C5B C6B 1.471(3) .
C6B C11B 1.385(3) .
C6B C7B 1.390(3) .
C7B C8B 1.389(3) .
C7B H7B 0.9300 .
C8B C9B 1.371(3) .
C8B H8B 0.9300 .
C9B C10B 1.384(3) .
C9B H9B 0.9300 .
C10B C11B 1.385(3) .
C10B H10B 0.9300 .
C11B H11B 0.9300 .
N2 C12 1.152(3) .
C12 S 1.650(2) .
C13 O1 1.413(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
O1 H1 0.840(10) .
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
N1A H1A O1 0.86(2) 2.00(2) 2.853(3) 174(2) 1_655
N1B H1B S 0.85(2) 2.49(2) 3.328(2) 167(2) 1_565
O1 H1 S 0.84(2) 2.44(2) 3.224(2) 155(2) 2_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308450
