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#$Date: 2024-10-06 12:04:54 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063432.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_7063432
loop_
_publ_author_name
'Ferchichi, Amal'
'Makhlouf, Jawher'
'Chukwuemeka, Kelechi'
'Valkonen, Arto'
'Abuelizz, Hatem A.'
'Al-Salahi, Rashad'
'El Bakri, Youness'
'Smirani, Wajda'
_publ_section_title
;
 Synthesis, crystal structure, thermal analysis, spectroscopic, optical
 polarizability, and DFT studies, and molecular docking approaches of
 novel 2-methyl-benzylammonium derivatives for potential anti-inflammatory
 control
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15747
_journal_page_last               15759
_journal_paper_doi               10.1039/D4NJ03197K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C4 Co N4 S4, 2(C8 H12 N)'
_chemical_formula_sum            'C20 H24 Co N6 S4'
_chemical_formula_weight         535.62
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-16 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6374(5)
_cell_length_b                   5.02710(10)
_cell_length_c                   28.1614(8)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2503.99(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2008)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXL-2018/3
_computing_publication_material  SHELXL-2018/3
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD with APEX II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            5794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0554
_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)+12.3155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2124
_reflns_number_total             3102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03197k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063432--7063433.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063432
_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.
;
_shelx_estimated_absorpt_t_min   0.636
_shelx_estimated_absorpt_t_max   0.940
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 0.500000 0.62275(14) 0.250000 0.02672(18) Uani 1 2 d S T P . .
S1 S 0.50457(6) 1.0939(3) 0.39587(4) 0.0520(3) Uani 1 1 d . . . . .
S2 S 0.31423(5) -0.00187(19) 0.25587(3) 0.0289(2) Uani 1 1 d . . . . .
N2 N 0.51242(16) 0.8293(6) 0.31093(11) 0.0316(7) Uani 1 1 d . . . . .
N3 N 0.41441(16) 0.3829(6) 0.24299(11) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.51013(19) 0.9415(7) 0.34619(13) 0.0295(8) Uani 1 1 d . . . . .
C11 C 0.37328(18) 0.2202(7) 0.24766(12) 0.0244(7) Uani 1 1 d . . . . .
N1 N 0.35761(17) 0.5109(6) 0.34191(11) 0.0273(6) Uani 1 1 d D . . . .
H1A H 0.370(2) 0.644(6) 0.3246(13) 0.048(13) Uiso 1 1 d D . . . .
H1B H 0.4023(15) 0.430(8) 0.3597(14) 0.056(14) Uiso 1 1 d D . . . .
H1C H 0.330(2) 0.389(6) 0.3193(12) 0.047(12) Uiso 1 1 d D . . . .
C2 C 0.3174(2) 0.6211(7) 0.37604(13) 0.0315(8) Uani 1 1 d . . . . .
H2A H 0.274166 0.731491 0.356506 0.038 Uiso 1 1 calc R U . . .
H2B H 0.352324 0.735894 0.401614 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2891(2) 0.3977(7) 0.40153(13) 0.0292(8) Uani 1 1 d . . . . .
C4 C 0.3315(2) 0.2975(8) 0.44802(13) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.3011(2) 0.0886(7) 0.46830(14) 0.0351(9) Uani 1 1 d . . . . .
H5 H 0.329598 0.017754 0.499900 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2311(2) -0.0175(8) 0.44375(15) 0.0391(9) Uani 1 1 d . . . . .
H6 H 0.211889 -0.159851 0.458379 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1887(2) 0.0836(8) 0.39776(14) 0.0379(9) Uani 1 1 d . . . . .
H7 H 0.140451 0.010581 0.380565 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2170(2) 0.2913(8) 0.37710(13) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.187453 0.363626 0.345899 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4076(2) 0.4082(9) 0.47750(15) 0.0437(10) Uani 1 1 d . . . . .
H9A H 0.440073 0.416472 0.456099 0.066 Uiso 1 1 calc R U . . .
H9B H 0.431036 0.292872 0.506274 0.066 Uiso 1 1 calc R U . . .
H9C H 0.401303 0.587421 0.489304 0.066 Uiso 1 1 calc R 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'
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
_geom_angle_publ_flag
N2 Co1 N2 115.87(18) 2_655 . ?
N2 Co1 N3 106.41(12) 2_655 2_655 ?
N2 Co1 N3 111.76(12) . 2_655 ?
N2 Co1 N3 111.76(12) 2_655 . ?
N2 Co1 N3 106.41(12) . . ?
N3 Co1 N3 104.05(18) 2_655 . ?
C10 N2 Co1 171.0(3) . . ?
C11 N3 Co1 166.3(3) . . ?
N2 C10 S1 178.2(4) . . ?
N3 C11 S2 177.7(3) . . ?
N1 C2 C3 110.4(3) . . ?
C4 C3 C8 119.6(3) . . ?
C4 C3 C2 122.3(3) . . ?
C8 C3 C2 118.1(3) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C9 122.8(4) . . ?
C5 C4 C9 119.0(3) . . ?
C6 C5 C4 121.8(4) . . ?
C5 C6 C7 119.9(4) . . ?
C8 C7 C6 119.4(4) . . ?
C7 C8 C3 121.0(3) . . ?
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 N2 1.956(3) 2_655 ?
Co1 N2 1.956(3) . ?
Co1 N3 1.959(3) 2_655 ?
Co1 N3 1.959(3) . ?
S1 C10 1.627(4) . ?
S2 C11 1.634(4) . ?
N2 C10 1.154(4) . ?
N3 C11 1.157(4) . ?
N1 C2 1.499(4) . ?
C2 C3 1.515(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.407(5) . ?
C4 C5 1.397(5) . ?
C4 C9 1.507(5) . ?
C5 C6 1.378(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.379(5) . ?
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
_geom_hbond_publ_flag
N1 H1A S2 0.899(19) 2.59(3) 3.360(3) 144(3) 1_565 yes
N1 H1B S1 0.920(19) 2.51(2) 3.403(3) 164(4) 1_545 yes
N1 H1C S2 0.914(18) 2.61(2) 3.455(3) 154(3) . yes
N1 H1C S2 0.914(18) 2.90(3) 3.505(3) 125(3) 4 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 92.3(4) . . . . ?
N1 C2 C3 C8 -88.2(4) . . . . ?
C8 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C8 C3 C4 C9 -177.4(3) . . . . ?
C2 C3 C4 C9 2.0(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C9 C4 C5 C6 178.5(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C3 1.5(6) . . . . ?
C4 C3 C8 C7 -2.0(6) . . . . ?
C2 C3 C8 C7 178.5(3) . . . . ?
