# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_chn-1-Co-NCS
_database_code_depnum_ccdc_archive 'CCDC 2014135'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;University of Limerick
Ireland
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            chn-1-Co-NCS
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Co N4 O2 S2, C10 H8 N2'
_chemical_formula_sum            'C22 H20 Co N6 O2 S2'
_chemical_formula_weight         523.49
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.427(2)
_cell_length_b                   9.009(3)
_cell_length_c                   10.099(3)
_cell_angle_alpha                107.801(9)
_cell_angle_beta                 103.971(9)
_cell_angle_gamma                97.079(9)
_cell_volume                     610.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0722 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8364.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             269
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.080
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1913
_reflns_number_total             2415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.056
_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)+(0.0401P)²+0.7033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O003(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00C), C00C(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co01 Co 0.5000 0.5000 0.5000 0.0298(2) Uani 1 2 d S T P . .
S002 S 0.06795(15) 0.38154(19) 0.76219(14) 0.0818(4) Uani 1 1 d . . . . .
O003 O 0.3661(3) 0.6739(3) 0.4438(2) 0.0418(6) Uani 1 1 d . . . . .
H00A H 0.2427 0.6384 0.4048 0.063 Uiso 1 1 d GR . . . .
H00B H 0.4106 0.7022 0.3801 0.063 Uiso 1 1 d GR . . . .
N004 N 0.7000(3) 0.6857(3) 0.6855(3) 0.0306(6) Uani 1 1 d . . . . .
N005 N 0.3172(4) 0.4737(3) 0.6230(3) 0.0425(7) Uani 1 1 d . . . . .
C006 C 0.9391(4) 0.9339(3) 0.9342(3) 0.0251(6) Uani 1 1 d . . . . .
C007 C 0.8431(5) 0.7965(4) 0.9427(3) 0.0348(7) Uani 1 1 d . . . . .
H007 H 0.8573 0.7843 1.0326 0.042 Uiso 1 1 calc R . . . .
C008 C 0.9130(5) 0.9407(4) 0.7953(3) 0.0383(8) Uani 1 1 d . . . . .
H008 H 0.9752 1.0294 0.7829 0.046 Uiso 1 1 calc R . . . .
N009 N 0.4549(5) 0.8110(4) 0.2545(4) 0.0619(9) Uani 1 1 d . . . . .
C00A C 0.4918(5) 0.9601(4) 0.0533(4) 0.0420(8) Uani 1 1 d . . . . .
C00B C 0.7271(5) 0.6783(4) 0.8182(3) 0.0355(7) Uani 1 1 d . . . . .
H00C H 0.6639 0.5880 0.8273 0.043 Uiso 1 1 calc R . . . .
C00C C 0.7949(5) 0.8160(4) 0.6759(3) 0.0393(8) Uani 1 1 d . . . . .
H00D H 0.7807 0.8231 0.5841 0.047 Uiso 1 1 calc R . . . .
C00D C 0.2136(5) 0.4343(4) 0.6798(3) 0.0397(8) Uani 1 1 d . . . . .
C00E C 0.3804(6) 0.8089(5) 0.0104(5) 0.0564(10) Uani 1 1 d . . . . .
H00E H 0.3147 0.7537 -0.0872 0.068 Uiso 1 1 calc R . . . .
C00F C 0.3679(7) 0.7411(5) 0.1139(5) 0.0642(12) Uani 1 1 d . . . . .
H00F H 0.2931 0.6391 0.0826 0.077 Uiso 1 1 calc R . . . .
C00G C 0.5818(6) 1.0340(5) 0.2000(4) 0.0546(10) Uani 1 1 d . . . . .
H00G H 0.6569 1.1363 0.2350 0.065 Uiso 1 1 calc R . . . .
C00H C 0.5601(6) 0.9555(5) 0.2951(5) 0.0621(11) Uani 1 1 d . . . . .
H00H H 0.6233 1.0077 0.3936 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co01 O003 2.103(2) 2_666 ?
Co01 O003 2.103(2) . ?
Co01 N004 2.154(2) 2_666 ?
Co01 N004 2.154(2) . ?
Co01 N005 2.087(3) 2_666 ?
Co01 N005 2.087(3) . ?
S002 C00D 1.624(3) . ?
O003 H00A 0.8794 . ?
O003 H00B 0.8773 . ?
N004 C00B 1.330(4) . ?
N004 C00C 1.336(4) . ?
N005 C00D 1.148(4) . ?
C006 C006 1.479(5) 2_777 ?
C006 C007 1.387(4) . ?
C006 C008 1.390(4) . ?
C007 H007 0.9300 . ?
C007 C00B 1.374(4) . ?
C008 H008 0.9300 . ?
C008 C00C 1.380(4) . ?
N009 C00F 1.318(5) . ?
N009 C00H 1.320(5) . ?
C00A C00A 1.486(6) 2_675 ?
C00A C00E 1.385(5) . ?
C00A C00G 1.376(5) . ?
C00B H00C 0.9300 . ?
C00C H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.378(5) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00H 1.382(5) . ?
C00H H00H 0.9300 . ?

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
O003 Co01 O003 180.0 2_666 . ?
O003 Co01 N004 89.43(9) . . ?
O003 Co01 N004 89.43(9) 2_666 2_666 ?
O003 Co01 N004 90.57(9) 2_666 . ?
O003 Co01 N004 90.57(9) . 2_666 ?
N004 Co01 N004 180.0 . 2_666 ?
N005 Co01 O003 90.23(11) . . ?
N005 Co01 O003 89.77(11) . 2_666 ?
N005 Co01 O003 89.77(11) 2_666 . ?
N005 Co01 O003 90.23(11) 2_666 2_666 ?
N005 Co01 N004 88.80(10) . 2_666 ?
N005 Co01 N004 91.20(10) . . ?
N005 Co01 N004 91.20(10) 2_666 2_666 ?
N005 Co01 N004 88.80(10) 2_666 . ?
N005 Co01 N005 180.00(9) . 2_666 ?
Co01 O003 H00A 111.7 . . ?
Co01 O003 H00B 110.5 . . ?
H00A O003 H00B 107.5 . . ?
C00B N004 Co01 120.4(2) . . ?
C00B N004 C00C 116.6(3) . . ?
C00C N004 Co01 122.9(2) . . ?
C00D N005 Co01 169.4(3) . . ?
C007 C006 C006 121.8(3) . 2_777 ?
C007 C006 C008 116.2(3) . . ?
C008 C006 C006 122.0(3) . 2_777 ?
C006 C007 H007 120.0 . . ?
C00B C007 C006 120.0(3) . . ?
C00B C007 H007 120.0 . . ?
C006 C008 H008 120.0 . . ?
C00C C008 C006 120.0(3) . . ?
C00C C008 H008 120.0 . . ?
C00F N009 C00H 116.2(3) . . ?
C00E C00A C00A 121.5(4) . 2_675 ?
C00G C00A C00A 121.9(4) . 2_675 ?
C00G C00A C00E 116.5(3) . . ?
N004 C00B C007 123.8(3) . . ?
N004 C00B H00C 118.1 . . ?
C007 C00B H00C 118.1 . . ?
N004 C00C C008 123.3(3) . . ?
N004 C00C H00D 118.4 . . ?
C008 C00C H00D 118.4 . . ?
N005 C00D S002 179.1(3) . . ?
C00A C00E H00E 120.4 . . ?
C00F C00E C00A 119.2(4) . . ?
C00F C00E H00E 120.4 . . ?
N009 C00F C00E 124.4(4) . . ?
N009 C00F H00F 117.8 . . ?
C00E C00F H00F 117.8 . . ?
C00A C00G H00G 120.1 . . ?
C00A C00G C00H 119.7(4) . . ?
C00H C00G H00G 120.1 . . ?
N009 C00H C00G 123.9(4) . . ?
N009 C00H H00H 118.1 . . ?
C00G C00H H00H 118.1 . . ?

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
Co01 N004 C00B C007 -175.8(3) . . . . ?
Co01 N004 C00C C008 175.3(3) . . . . ?
C006 C006 C007 C00B 178.2(3) 2_777 . . . ?
C006 C006 C008 C00C -178.6(3) 2_777 . . . ?
C006 C007 C00B N004 0.5(5) . . . . ?
C006 C008 C00C N004 0.5(5) . . . . ?
C007 C006 C008 C00C 0.9(5) . . . . ?
C008 C006 C007 C00B -1.3(5) . . . . ?
C00A C00A C00E C00F -179.1(4) 2_675 . . . ?
C00A C00A C00G C00H 179.1(4) 2_675 . . . ?
C00A C00E C00F N009 0.5(7) . . . . ?
C00A C00G C00H N009 -0.6(7) . . . . ?
C00B N004 C00C C008 -1.4(5) . . . . ?
C00C N004 C00B C007 0.9(5) . . . . ?
C00E C00A C00G C00H 0.9(6) . . . . ?
C00F N009 C00H C00G 0.1(6) . . . . ?
C00G C00A C00E C00F -0.9(6) . . . . ?
C00H N009 C00F C00E -0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'solvent diffusion'
