#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:54:10 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714801.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_7714801
loop_
_publ_author_name
'Gioftsidou, Dimitra K.'
'Kallitsakis, Michael G.'
'Kavaratzi, Konstantina'
'Hatzidimitriou, Antonios G.'
'Terzidis, Michael A.'
'Lykakis, Ioannis N.'
'Angaridis, Panagiotis A.'
_publ_section_title
;
 Synergy of redox-activity and hemilability in thioamidato cobalt(III)
 complexes for the chemoselective reduction of nitroarenes to anilines:
 catalytic and mechanistic investigation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1469
_journal_page_last               1481
_journal_paper_doi               10.1039/d3dt02923a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H12 Co1 N7 S3'
_chemical_formula_sum            'C14 H12 Co N7 S3'
_chemical_formula_weight         433.43
_space_group_IT_number           54
_space_group_name_Hall           '-P 2bc 2b'
_space_group_name_H-M_alt        'P b c b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c b'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-04-09 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3110(17)
_cell_length_b                   12.3024(19)
_cell_length_c                   28.363(6)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3597.8(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26550
_diffrn_reflns_theta_full        25.783
_diffrn_reflns_theta_max         25.783
_diffrn_reflns_theta_min         1.436
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0005686
_refine_ls_shift/su_mean         0.0000492
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.52 2.03 0.578 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0712
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0704
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                2906
_reflns_number_total             3452
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.28
_oxford_diffrn_Wilson_scale      631.22
_oxford_refine_ls_r_factor_ref   0.0470
_oxford_refine_ls_scale          0.044076(5)
_oxford_reflns_number_all        3437
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d3dt02923a2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714799--7714804.cif.
;
_cod_original_sg_symbol_H-M      'P b c b '
_cod_original_formula_sum        'C14 H12 Co1 N7 S3'
_cod_database_code               7714801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,z+1/2
-x,y,-z+1/2
-x,-y+1/2,z+1/2
x,y+1/2,-z+1/2
x,-y+1/2,-z
-x,y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.32402(4) 0.40369(3) 0.374355(15) 0.0435 1.0000 Uani . U . . . .
S1 S 0.26655(8) 0.58360(6) 0.37690(3) 0.0522 1.0000 Uani . . . . . .
S2 S 0.33655(8) 0.22166(6) 0.35366(3) 0.0477 1.0000 Uani . U . . . .
S3 S 0.54049(7) 0.41234(7) 0.39090(3) 0.0502 1.0000 Uani . . . . . .
N1 N 0.1356(3) 0.40925(18) 0.37508(8) 0.0459 1.0000 Uani . . . . . .
N2 N 0.0002(3) 0.56524(19) 0.37739(9) 0.0533 1.0000 Uani . . . . . .
N3 N 0.3317(2) 0.39743(18) 0.30685(8) 0.0410 1.0000 Uani . . . . . .
N4 N 0.3369(2) 0.23989(19) 0.25787(9) 0.0458 1.0000 Uani . . . . . .
N5 N 0.3440(2) 0.3928(2) 0.44079(8) 0.0469 1.0000 Uani . . . . . .
N6 N 0.5370(3) 0.3772(2) 0.48654(9) 0.0535 1.0000 Uani . . . . . .
N7 N 0.0000 0.3673(6) 0.2500 0.1062 1.0000 Uani S T . . . .
N8 N 0.0308(7) 0.5940(7) 0.4939(3) 0.106(3) 0.5000 Uiso D . . . 2 .
C1 C 0.1197(3) 0.5194(2) 0.37595(12) 0.0503 1.0000 Uani . . . . . .
C2 C 0.0382(3) 0.3414(3) 0.37551(11) 0.0492 1.0000 Uani . . . . . .
C3 C -0.0877(3) 0.3860(3) 0.37759(12) 0.0531 1.0000 Uani . . . . . .
C4 C -0.0960(3) 0.4970(3) 0.37729(13) 0.0550 1.0000 Uani . . . . . .
C5 C 0.3350(3) 0.2878(2) 0.29928(11) 0.0448 1.0000 Uani . . . . . .
C6 C 0.3331(3) 0.4606(2) 0.27006(11) 0.0457 1.0000 Uani . . . . . .
C7 C 0.3356(3) 0.4178(2) 0.22593(11) 0.0457 1.0000 Uani . . . . . .
C8 C 0.3384(3) 0.3067(2) 0.22112(11) 0.0485 1.0000 Uani . . . . . .
C9 C 0.4749(3) 0.3932(2) 0.44551(10) 0.0500 1.0000 Uani . . . . . .
C10 C 0.2670(4) 0.3867(3) 0.48027(12) 0.0544 1.0000 Uani . . . . . .
C11 C 0.3255(4) 0.3782(3) 0.52217(12) 0.0581 1.0000 Uani . . . . . .
C12 C 0.4641(4) 0.3708(3) 0.52377(12) 0.0566 1.0000 Uani . . . . . .
C13 C 0.0000 0.2688(8) 0.2500 0.0880 1.0000 Uani S T . . . .
C14 C 0.000000(10) 0.1518(6) 0.250000(10) 0.0975 1.0000 Uani S T . . . .
C15 C 0.0913(6) 0.6790(6) 0.4939(4) 0.102(3) 0.5000 Uiso D . . . 2 .
C16 C 0.1732(8) 0.7779(6) 0.4945(4) 0.095(3) 0.5000 Uiso D . . . 2 .
H51 H 0.0502 0.2665 0.3747 0.0549 1.0000 Uiso R . . . . .
H61 H -0.1604 0.3420 0.3792 0.0691 1.0000 Uiso R . . . . .
H71 H -0.1803 0.5254 0.3757 0.0762 1.0000 Uiso R . . . . .
H121 H 0.1777 0.3905 0.4773 0.0709 1.0000 Uiso R . . . . .
H131 H 0.2751 0.3765 0.5493 0.0920 1.0000 Uiso R . . . . .
H141 H 0.5038 0.3591 0.5527 0.0940 1.0000 Uiso R . . . . .
H161 H 0.1218 0.8401 0.5013 0.1118 0.5000 Uiso R . . . 2 .
H162 H 0.2389 0.7706 0.5178 0.1118 0.5000 Uiso R . . . 2 .
H163 H 0.2121 0.7860 0.4643 0.1118 0.5000 Uiso R . . . 2 .
H191 H 0.3297 0.5358 0.2742 0.0551 1.0000 Uiso R . . . . .
H201 H 0.3378 0.4636 0.1999 0.0523 1.0000 Uiso R . . . . .
H211 H 0.3419 0.2771 0.1910 0.0679 1.0000 Uiso R . . . . .
H251 H -0.0346 0.1087 0.2753 0.1660 0.5000 Uiso R . . . . .
H252 H 0.0695 0.1087 0.2627 0.1660 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Co1 . S2 . 162.72(4) yes
S1 . Co1 . S3 . 101.61(4) yes
S2 . Co1 . S3 . 92.44(3) yes
S1 . Co1 . N1 . 72.98(7) yes
S2 . Co1 . N1 . 95.30(7) yes
S3 . Co1 . N1 . 166.68(8) yes
S1 . Co1 . N3 . 94.64(7) yes
S2 . Co1 . N3 . 72.91(7) yes
S3 . Co1 . N3 . 99.59(8) yes
N1 . Co1 . N3 . 93.05(10) yes
S1 . Co1 . N5 . 93.72(8) yes
S2 . Co1 . N5 . 100.20(8) yes
S3 . Co1 . N5 . 72.16(8) yes
N1 . Co1 . N5 . 95.76(11) yes
N3 . Co1 . N5 . 169.31(10) yes
Co1 . S1 . C1 . 77.41(10) yes
Co1 . S2 . C5 . 76.87(10) yes
Co1 . S3 . C9 . 78.03(11) yes
Co1 . N1 . C1 . 98.9(2) yes
Co1 . N1 . C2 . 138.3(2) yes
C1 . N1 . C2 . 122.8(3) yes
C1 . N2 . C4 . 115.2(3) yes
Co1 . N3 . C5 . 101.40(19) yes
Co1 . N3 . C6 . 141.0(2) yes
C5 . N3 . C6 . 117.6(3) yes
C5 . N4 . C8 . 115.1(3) yes
Co1 . N5 . C9 . 101.86(19) yes
Co1 . N5 . C10 . 138.5(2) yes
C9 . N5 . C10 . 119.6(3) yes
C9 . N6 . C12 . 115.9(3) yes
S1 . C1 . N1 . 110.7(2) yes
S1 . C1 . N2 . 127.8(2) yes
N1 . C1 . N2 . 121.5(3) yes
N1 . C2 . C3 . 117.4(3) yes
N1 . C2 . H51 . 122.0 no
C3 . C2 . H51 . 120.6 no
C2 . C3 . C4 . 116.4(3) yes
C2 . C3 . H61 . 121.4 no
C4 . C3 . H61 . 122.2 no
C3 . C4 . N2 . 126.6(3) yes
C3 . C4 . H71 . 115.4 no
N2 . C4 . H71 . 117.9 no
S2 . C5 . N3 . 108.8(2) yes
S2 . C5 . N4 . 125.5(2) yes
N3 . C5 . N4 . 125.7(3) yes
N3 . C6 . C7 . 120.6(3) yes
N3 . C6 . H191 . 119.4 no
C7 . C6 . H191 . 119.9 no
C6 . C7 . C8 . 118.5(3) yes
C6 . C7 . H201 . 119.9 no
C8 . C7 . H201 . 121.6 no
C7 . C8 . N4 . 122.5(3) yes
C7 . C8 . H211 . 118.8 no
N4 . C8 . H211 . 118.7 no
S3 . C9 . N5 . 107.8(2) yes
S3 . C9 . N6 . 128.1(3) yes
N5 . C9 . N6 . 124.0(3) yes
N5 . C10 . C11 . 117.9(3) yes
N5 . C10 . H121 . 119.9 no
C11 . C10 . H121 . 122.2 no
C10 . C11 . C12 . 118.9(3) yes
C10 . C11 . H131 . 119.1 no
C12 . C11 . H131 . 122.0 no
C11 . C12 . N6 . 123.2(3) yes
C11 . C12 . H141 . 118.5 no
N6 . C12 . H141 . 118.2 no
N7 . C13 . C14 . 179.992 yes
C13 . C14 . H252 4_555 123.5 no
C13 . C14 . H251 4_555 123.5 no
H252 4_555 C14 . H251 4_555 72.1 no
C13 . C14 . H251 . 123.5 no
H252 4_555 C14 . H251 . 72.3 no
H251 4_555 C14 . H251 . 113.0 no
C13 . C14 . H252 . 123.5 no
H252 4_555 C14 . H252 . 113.0 no
H251 4_555 C14 . H252 . 72.3 no
H251 . C14 . H252 . 72.1 no
N8 . C15 . C16 . 175.97(10) yes
C15 . C16 . H161 . 110.2 no
C15 . C16 . H162 . 109.7 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 108.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . S1 . 2.2925(9) yes
Co1 . S2 . 2.3186(9) yes
Co1 . S3 . 2.2833(9) yes
Co1 . N1 . 1.945(3) yes
Co1 . N3 . 1.918(2) yes
Co1 . N5 . 1.900(2) yes
S1 . C1 . 1.708(3) yes
S2 . C5 . 1.744(3) yes
S3 . C9 . 1.707(3) yes
N1 . C1 . 1.365(4) yes
N1 . C2 . 1.306(4) yes
N2 . C1 . 1.356(4) yes
N2 . C4 . 1.299(4) yes
N3 . C5 . 1.366(4) yes
N3 . C6 . 1.301(4) yes
N4 . C5 . 1.314(4) yes
N4 . C8 . 1.328(4) yes
N5 . C9 . 1.356(4) yes
N5 . C10 . 1.375(4) yes
N6 . C9 . 1.343(4) yes
N6 . C12 . 1.298(4) yes
N7 . C13 . 1.212(9) yes
N8 . C15 . 1.218(5) yes
C2 . C3 . 1.410(4) yes
C2 . H51 . 0.930 no
C3 . C4 . 1.369(4) yes
C3 . H61 . 0.925 no
C4 . H71 . 0.938 no
C6 . C7 . 1.358(4) yes
C6 . H191 . 0.934 no
C7 . C8 . 1.374(4) yes
C7 . H201 . 0.928 no
C8 . H211 . 0.930 no
C10 . C11 . 1.337(5) yes
C10 . H121 . 0.926 no
C11 . C12 . 1.433(5) yes
C11 . H131 . 0.929 no
C12 . H141 . 0.928 no
C13 . C14 . 1.439(10) yes
C14 . H252 4_555 0.961 no
C14 . H251 4_555 0.961 no
C14 . H251 . 0.961 no
C14 . H252 . 0.961 no
C15 . C16 . 1.481(5) yes
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H51 . N2 8_545 160 0.93 2.53 3.421(5) yes
C10 . H121 . N8 2_566 154 0.93 2.31 3.165(5) yes
C16 . H161 . N8 7_566 165 0.95 1.25 2.179(5) yes
