#------------------------------------------------------------------------------
#$Date: 2022-07-23 02:58:36 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710695.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_7710695
loop_
_publ_author_name
'Milani, Jorge Luiz Sônego'
'da Mata, Alvaro Farias Arruda'
'Oliveira, Igor Santos'
'Valdo, Ana Karoline Silva Medanha'
'Terra, Felipe Martins'
'Rabelo, Renato'
'Cangussu, Danielle'
'Cano, Joan'
'Lloret, Francesc'
'Julve, Miguel'
'das Chagas, Rafael Pavão'
_publ_section_title
;
 Single-molecule magnet behaviour and catalytic properties of tetrahedral
 Co(II) complexes bearing chloride and 1,2-disubstituted benzimidazole as
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01440H
_journal_year                    2022
_chemical_formula_sum            'C32 H24 Cl2 Co N4 S4'
_chemical_formula_weight         722.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6162(10)
_cell_length_b                   11.2424(7)
_cell_length_c                   19.1016(16)
_cell_measurement_reflns_used    2988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.80
_cell_volume                     3105.3(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9017
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       'rhomboheral prism'
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0627
_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)+(0.1206P)²+5.4176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2383
_reflns_number_total             2859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01440h2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710695
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 -0.15678(6) 0.250000 0.0469(3) Uani 1 2 d S TU P . .
N2 N 0.7932(2) 0.1017(3) 0.21428(19) 0.0541(8) Uani 1 1 d . U . . .
Cl1 Cl 1.00005(8) -0.27151(14) 0.34694(8) 0.0901(5) Uani 1 1 d . U . . .
N1 N 0.8855(2) -0.0522(3) 0.22123(16) 0.0439(7) Uani 1 1 d . U . . .
C1 C 0.8749(3) 0.0475(3) 0.2533(2) 0.0489(8) Uani 1 1 d . U . . .
C13 C 0.9407(3) 0.0930(4) 0.3250(2) 0.0636(11) Uani 1 1 d D U . . .
C2 C 0.8040(2) -0.0650(3) 0.15686(19) 0.0458(8) Uani 1 1 d . U . . .
C7 C 0.7755(3) -0.1566(4) 0.1044(2) 0.0571(10) Uani 1 1 d . U . . .
H7 H 0.813700 -0.221250 0.106813 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6881(3) -0.1484(5) 0.0483(3) 0.0727(14) Uani 1 1 d . U . . .
H6 H 0.666568 -0.209109 0.012828 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6323(3) -0.0503(5) 0.0444(3) 0.0811(15) Uani 1 1 d . U . . .
H5 H 0.574105 -0.047072 0.005781 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6596(3) 0.0423(5) 0.0953(3) 0.0698(13) Uani 1 1 d . U . . .
H4 H 0.622003 0.108072 0.091703 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7464(3) 0.0315(4) 0.1523(2) 0.0510(9) Uani 1 1 d . U . . .
C8 C 0.7585(3) 0.2155(4) 0.2328(3) 0.0674(11) Uani 1 1 d . U . . .
H8A H 0.691870 0.210903 0.217169 0.081 Uiso 1 1 calc R U . . .
H8B H 0.784630 0.226897 0.287202 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7818(4) 0.3180(4) 0.1965(3) 0.0786(13) Uani 1 1 d D U . . .
S2A S 1.0147(4) 0.1937(6) 0.3413(3) 0.139(2) Uani 0.5 1 d D U P A 1
C16A C 1.0630(11) 0.1922(18) 0.4277(8) 0.114(5) Uani 0.5 1 d D U P A 1
H16A H 1.123768 0.215333 0.454878 0.137 Uiso 0.5 1 calc R U P A 1
C14A C 0.9242(9) 0.0789(13) 0.4040(5) 0.102(4) Uani 0.5 1 d D U P A 1
H14A H 0.878038 0.036524 0.412734 0.122 Uiso 0.5 1 calc R U P A 1
S2B S 0.9826(7) 0.0183(8) 0.3915(5) 0.237(5) Uani 0.5 1 d D U P A 2
C16B C 1.0552(11) 0.0962(18) 0.4424(9) 0.146(5) Uani 0.5 1 d D U P A 2
H16B H 1.103534 0.074838 0.486842 0.175 Uiso 0.5 1 calc R U P A 2
C14B C 0.9632(10) 0.2153(12) 0.3315(10) 0.109(5) Uani 0.5 1 d D U P A 2
H14B H 0.939686 0.277718 0.297761 0.130 Uiso 0.5 1 calc R U P A 2
C15B C 1.0353(11) 0.2134(19) 0.4084(9) 0.130(5) Uani 0.5 1 d D U P A 2
H15B H 1.065419 0.281656 0.432960 0.156 Uiso 0.5 1 calc R U P A 2
C15A C 1.0009(12) 0.1505(15) 0.4588(7) 0.140(5) Uani 0.5 1 d D U P A 1
H15A H 1.006592 0.165576 0.508293 0.167 Uiso 0.5 1 calc R U P A 1
S1A S 0.7391(6) 0.3425(7) 0.1110(4) 0.140(3) Uani 0.5 1 d D U P B 1
S1B S 0.8546(7) 0.4165(8) 0.2200(5) 0.176(3) Uani 0.5 1 d D U P B 2
C10B C 0.7401(11) 0.3200(17) 0.1092(8) 0.092(4) Uani 0.5 1 d D U P B 2
H10B H 0.698102 0.264006 0.079623 0.110 Uiso 0.5 1 calc R U P B 2
C12A C 0.7857(17) 0.4674(16) 0.1143(12) 0.144(7) Uani 0.5 1 d D U P B 1
H12A H 0.771658 0.520733 0.074281 0.172 Uiso 0.5 1 calc R U P B 1
C11A C 0.8527(15) 0.4857(18) 0.1882(12) 0.127(5) Uani 0.5 1 d D U P B 1
H11A H 0.893851 0.549325 0.199695 0.153 Uiso 0.5 1 calc R U P B 1
C10A C 0.8533(14) 0.3887(18) 0.2516(11) 0.120(6) Uani 0.5 1 d D U P B 1
H10A H 0.886686 0.381421 0.303328 0.144 Uiso 0.5 1 calc R U P B 1
C11B C 0.7745(15) 0.4201(16) 0.0785(13) 0.153(7) Uani 0.5 1 d D U P B 2
H11B H 0.760400 0.437649 0.027737 0.184 Uiso 0.5 1 calc R U P B 2
C12B C 0.8335(14) 0.4849(18) 0.1418(10) 0.121(5) Uani 0.5 1 d D U P B 2
H12B H 0.857575 0.559362 0.138374 0.145 Uiso 0.5 1 calc R U P B 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Co1 N1 109.36(17) 2_755 . ?
N1 Co1 Cl1 112.38(9) 2_755 . ?
N1 Co1 Cl1 106.27(9) . . ?
N1 Co1 Cl1 106.27(9) 2_755 2_755 ?
N1 Co1 Cl1 112.38(9) . 2_755 ?
Cl1 Co1 Cl1 110.28(10) . 2_755 ?
C1 N2 C3 107.3(3) . . ?
C1 N2 C8 127.5(3) . . ?
C3 N2 C8 125.2(3) . . ?
C1 N1 C2 105.2(3) . . ?
C1 N1 Co1 128.2(2) . . ?
C2 N1 Co1 126.2(2) . . ?
N1 C1 N2 112.6(3) . . ?
N1 C1 C13 124.5(4) . . ?
N2 C1 C13 122.8(4) . . ?
C14B C13 S2B 118.0(8) . . ?
C14B C13 C1 119.2(7) . . ?
S2B C13 C1 122.8(5) . . ?
C1 C13 S2A 130.3(4) . . ?
C1 C13 C14A 122.1(5) . . ?
S2A C13 C14A 104.4(5) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 N1 130.3(3) . . ?
C3 C2 N1 109.0(3) . . ?
C6 C7 C2 117.6(4) . . ?
C6 C7 H7 121.2 . . ?
C2 C7 H7 121.2 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
N2 C3 C4 131.8(4) . . ?
N2 C3 C2 105.8(3) . . ?
C4 C3 C2 122.3(4) . . ?
C9 C8 N2 112.8(4) . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N2 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10A C9 C8 110.4(9) . . ?
C8 C9 S1B 136.3(6) . . ?
C10A C9 S1A 125.4(9) . . ?
C8 C9 S1A 124.1(5) . . ?
C8 C9 C10B 116.5(9) . . ?
S1B C9 C10B 105.7(9) . . ?
C16A S2A C13 103.5(8) . . ?
C15A C16A S2A 108.8(11) . . ?
C15A C16A H16A 125.6 . . ?
S2A C16A H16A 125.6 . . ?
C15A C14A C13 103.4(8) . . ?
C15A C14A H14A 128.3 . . ?
C13 C14A H14A 128.3 . . ?
C13 S2B C16B 102.3(9) . . ?
C15B C16B S2B 105.3(12) . . ?
C15B C16B H16B 127.4 . . ?
S2B C16B H16B 127.4 . . ?
C13 C14B C15B 98.3(13) . . ?
C13 C14B H14B 130.8 . . ?
C15B C14B H14B 130.8 . . ?
C16B C15B C14B 114.4(14) . . ?
C16B C15B H15B 122.8 . . ?
C14B C15B H15B 122.8 . . ?
C16A C15A C14A 112.6(11) . . ?
C16A C15A H15A 123.7 . . ?
C14A C15A H15A 123.7 . . ?
C9 S1A C12A 96.3(9) . . ?
C9 S1B C12B 101.9(9) . . ?
C11B C10B C9 112.1(15) . . ?
C11B C10B H10B 124.0 . . ?
C9 C10B H10B 124.0 . . ?
C11A C12A S1A 109.0(14) . . ?
C11A C12A H12A 125.5 . . ?
S1A C12A H12A 125.5 . . ?
C12A C11A C10A 116.0(15) . . ?
C12A C11A H11A 122.0 . . ?
C10A C11A H11A 122.0 . . ?
C9 C10A C11A 92.3(12) . . ?
C9 C10A H10A 133.8 . . ?
C11A C10A H10A 133.8 . . ?
C12B C11B C10B 105.8(17) . . ?
C12B C11B H11B 127.1 . . ?
C10B C11B H11B 127.1 . . ?
C11B C12B S1B 112.9(14) . . ?
C11B C12B H12B 123.6 . . ?
S1B C12B H12B 123.6 . . ?
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 N1 2.034(3) 2_755 ?
Co1 N1 2.034(3) . ?
Co1 Cl1 2.2565(13) . ?
Co1 Cl1 2.2565(13) 2_755 ?
N2 C1 1.355(5) . ?
N2 C3 1.380(5) . ?
N2 C8 1.483(5) . ?
N1 C1 1.318(5) . ?
N1 C2 1.404(4) . ?
C1 C13 1.460(6) . ?
C13 C14B 1.412(14) . ?
C13 S2B 1.456(8) . ?
C13 S2A 1.562(7) . ?
C13 C14A 1.632(10) . ?
C2 C7 1.388(5) . ?
C2 C3 1.391(5) . ?
C7 C6 1.383(6) . ?
C7 H7 0.9300 . ?
C6 C5 1.391(7) . ?
C6 H6 0.9300 . ?
C5 C4 1.378(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.387(6) . ?
C4 H4 0.9300 . ?
C8 C9 1.460(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10A 1.450(16) . ?
C9 S1B 1.528(9) . ?
C9 S1A 1.538(9) . ?
C9 C10B 1.545(15) . ?
S2A C16A 1.533(14) . ?
C16A C15A 1.398(17) . ?
C16A H16A 0.9300 . ?
C14A C15A 1.494(14) . ?
C14A H14A 0.9300 . ?
S2B C16B 1.471(14) . ?
C16B C15B 1.450(18) . ?
C16B H16B 0.9300 . ?
C14B C15B 1.475(15) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C15A H15A 0.9300 . ?
S1A C12A 1.572(16) . ?
S1B C12B 1.600(10) . ?
C10B C11B 1.462(17) . ?
C10B H10B 0.9300 . ?
C12A C11A 1.420(17) . ?
C12A H12A 0.9300 . ?
C11A C10A 1.628(16) . ?
C11A H11A 0.9300 . ?
C10A H10A 0.9300 . ?
C11B C12B 1.415(17) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.9(4) . . . . ?
Co1 N1 C1 N2 172.6(3) . . . . ?
C2 N1 C1 C13 176.2(4) . . . . ?
Co1 N1 C1 C13 -10.3(6) . . . . ?
C3 N2 C1 N1 0.7(5) . . . . ?
C8 N2 C1 N1 -179.1(4) . . . . ?
C3 N2 C1 C13 -176.4(4) . . . . ?
C8 N2 C1 C13 3.8(7) . . . . ?
N1 C1 C13 C14B 136.5(8) . . . . ?
N2 C1 C13 C14B -46.7(9) . . . . ?
N1 C1 C13 S2B -45.5(9) . . . . ?
N2 C1 C13 S2B 131.3(8) . . . . ?
N1 C1 C13 S2A 101.8(6) . . . . ?
N2 C1 C13 S2A -81.4(7) . . . . ?
N1 C1 C13 C14A -101.5(8) . . . . ?
N2 C1 C13 C14A 75.3(9) . . . . ?
C1 N1 C2 C7 -176.2(4) . . . . ?
Co1 N1 C2 C7 10.1(6) . . . . ?
C1 N1 C2 C3 0.8(4) . . . . ?
Co1 N1 C2 C3 -172.9(3) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
N1 C2 C7 C6 176.3(4) . . . . ?
C2 C7 C6 C5 1.2(8) . . . . ?
C7 C6 C5 C4 -0.5(9) . . . . ?
C6 C5 C4 C3 -1.0(9) . . . . ?
C1 N2 C3 C4 177.7(5) . . . . ?
C8 N2 C3 C4 -2.5(8) . . . . ?
C1 N2 C3 C2 -0.2(4) . . . . ?
C8 N2 C3 C2 179.6(4) . . . . ?
C5 C4 C3 N2 -175.7(5) . . . . ?
C5 C4 C3 C2 1.9(7) . . . . ?
C7 C2 C3 N2 176.9(4) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
N1 C2 C3 C4 -178.5(4) . . . . ?
C1 N2 C8 C9 92.3(6) . . . . ?
C3 N2 C8 C9 -87.4(5) . . . . ?
N2 C8 C9 C10A -107.6(11) . . . . ?
N2 C8 C9 S1B -100.6(9) . . . . ?
N2 C8 C9 S1A 69.6(7) . . . . ?
N2 C8 C9 C10B 62.9(8) . . . . ?
C1 C13 S2A C16A -177.4(9) . . . . ?
C14A C13 S2A C16A 22.8(11) . . . . ?
C13 S2A C16A C15A -27.8(16) . . . . ?
C1 C13 C14A C15A -173.1(8) . . . . ?
S2A C13 C14A C15A -11.2(9) . . . . ?
C14B C13 S2B C16B -12.7(14) . . . . ?
C1 C13 S2B C16B 169.3(9) . . . . ?
C13 S2B C16B C15B 12.2(16) . . . . ?
S2B C13 C14B C15B 6.8(11) . . . . ?
C1 C13 C14B C15B -175.1(8) . . . . ?
S2B C16B C15B C14B -9.7(19) . . . . ?
C13 C14B C15B C16B 2.2(15) . . . . ?
S2A C16A C15A C14A 21.8(18) . . . . ?
C13 C14A C15A C16A -6.1(14) . . . . ?
C10A C9 S1A C12A -8.8(17) . . . . ?
C8 C9 S1A C12A 174.4(11) . . . . ?
C8 C9 S1B C12B 175.6(9) . . . . ?
C10B C9 S1B C12B 10.9(11) . . . . ?
C8 C9 C10B C11B -174.6(9) . . . . ?
S1B C9 C10B C11B -6.4(11) . . . . ?
C9 S1A C12A C11A 9.5(17) . . . . ?
S1A C12A C11A C10A -9(2) . . . . ?
C8 C9 C10A C11A -178.9(8) . . . . ?
S1A C9 C10A C11A 4.0(14) . . . . ?
C12A C11A C10A C9 3.6(15) . . . . ?
C9 C10B C11B C12B -2.1(14) . . . . ?
C10B C11B C12B S1B 9.7(16) . . . . ?
C9 S1B C12B C11B -13.4(15) . . . . ?
