# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1967851'
loop_
_audit_author_name
_audit_author_address
'Hao Liang'
;Jingxi University of Science and Technology
China
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Co K N S'
_chemical_formula_weight         336.25

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'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.0903(18)
_cell_length_b                   16.188(3)
_cell_length_c                   11.776(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1732.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6133
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      31.671

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.346
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6133
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         31.671
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1316
_reflns_number_gt                1169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1316
_refine_ls_number_parameters     95
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.3558
_refine_ls_wR_factor_gt          0.3473
_refine_ls_goodness_of_fit_ref   1.726
_refine_ls_restrained_S_all      1.691
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004

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
C1 C 0.0000 0.3650(3) 0.4114(6) 0.0380(12) Uani 1 2 d S T P . .
C2 C 0.1471(6) 0.4477(4) 0.2500 0.0377(11) Uani 1 2 d S T P . .
C3 C 0.1505(6) 0.2837(3) 0.2500 0.0349(11) Uani 1 2 d S T P . .
C4 C 0.1290(18) 0.1369(6) 0.5124(10) 0.0340(6) Uani 0.343(3) 1 d D U P A 1
C5 C 0.0786(10) 0.0946(6) 0.4204(8) 0.0332(5) Uani 0.1717(14) 1 d D U P A 1
C6 C 0.1371(19) 0.1099(12) 0.4609(14) 0.0235(7) Uani 0.157(3) 1 d D U P A 2
C7 C 0.0744(19) 0.1581(11) 0.5513(13) 0.0234(6) Uani 0.0783(14) 1 d D U P A 2
Co1 Co 0.0000 0.36481(5) 0.2500 0.0261(5) Uani 1 4 d S T P . .
K1 K 0.0000 0.36769(9) 0.7500 0.0333(6) Uani 1 4 d S T P . .
N1 N 0.0000 0.3647(4) 0.5074(5) 0.053(3) Uani 1 2 d S T P . .
N2 N 0.2312(9) 0.5003(4) 0.2500 0.063(3) Uani 1 2 d S T P . .
N3 N 0.2469(6) 0.2384(5) 0.2500 0.0519(18) Uani 1 2 d S T P . .
N4 N 0.0786(10) 0.0946(6) 0.4204(8) 0.0332(5) Uani 0.1717(14) 1 d D U P A 1
N5 N 0.0744(19) 0.1581(11) 0.5513(13) 0.0234(6) Uani 0.0783(14) 1 d D U P A 2
S1 S 0.0000 0.1682(2) 0.5962(3) 0.0357(7) Uani 0.343(3) 2 d DS TU P A 1
S2 S 0.0000 0.0692(4) 0.3867(5) 0.0240(8) Uani 0.157(3) 2 d DS TU P A 2


_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
C1 N1 1.129(8) . ?
C1 Co1 1.901(7) . ?
C2 N2 1.145(9) . ?
C2 Co1 1.894(6) . ?
C2 K1 3.274(6) 9_566 ?
C3 N3 1.142(8) . ?
C3 Co1 1.896(5) . ?
C4 C5 1.361(14) . ?
C4 S1 1.615(15) . ?
C5 N4 1.429(18) 12 ?
C5 C5 1.429(18) 12 ?
C6 C7 1.44(2) . ?
C6 S2 1.658(19) . ?
C7 N5 1.35(3) 12 ?
C7 C7 1.35(3) 12 ?
Co1 C2 1.894(6) 3 ?
Co1 C3 1.896(6) 3 ?
Co1 C1 1.901(7) 10_556 ?
K1 N1 2.858(6) . ?
K1 N1 2.858(6) 10_557 ?
K1 N3 2.871(5) 15_456 ?
K1 N3 2.871(5) 13_556 ?
K1 N2 2.997(8) 11_566 ?
K1 N2 2.997(8) 9_566 ?
K1 C2 3.274(6) 11_566 ?
K1 C2 3.274(6) 9_566 ?
K1 S1 3.702(4) 10_557 ?
N2 K1 2.997(8) 9_566 ?
N3 K1 2.872(5) 13_556 ?
S1 C4 1.615(15) 12 ?
S2 C6 1.658(19) 12 ?

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 C1 Co1 179.6(5) . . ?
N2 C2 Co1 177.0(6) . . ?
N2 C2 K1 66.0(5) . 9_566 ?
Co1 C2 K1 111.0(2) . 9_566 ?
N3 C3 Co1 176.1(5) . . ?
C5 C4 S1 113.6(11) . . ?
C4 C5 N4 109.7(8) . 12 ?
C4 C5 C5 109.7(8) . 12 ?
N4 C5 C5 0.0 12 12 ?
C7 C6 S2 107.9(12) . . ?
N5 C7 C7 0.0 12 12 ?
N5 C7 C6 113.3(10) 12 . ?
C7 C7 C6 113.3(10) 12 . ?
C2 Co1 C2 89.8(3) 3 . ?
C2 Co1 C3 178.71(18) 3 . ?
C2 Co1 C3 88.9(3) . . ?
C2 Co1 C3 88.9(3) 3 3 ?
C2 Co1 C3 178.72(18) . 3 ?
C3 Co1 C3 92.4(3) . 3 ?
C2 Co1 C1 89.92(11) 3 10_556 ?
C2 Co1 C1 89.92(11) . 10_556 ?
C3 Co1 C1 90.07(10) . 10_556 ?
C3 Co1 C1 90.07(10) 3 10_556 ?
C2 Co1 C1 89.92(11) 3 . ?
C2 Co1 C1 89.92(11) . . ?
C3 Co1 C1 90.07(10) . . ?
C3 Co1 C1 90.07(10) 3 . ?
C1 Co1 C1 179.8(3) 10_556 . ?
N1 K1 N1 178.1(2) . 10_557 ?
N1 K1 N3 89.42(7) . 15_456 ?
N1 K1 N3 89.42(7) 10_557 15_456 ?
N1 K1 N3 89.42(7) . 13_556 ?
N1 K1 N3 89.42(7) 10_557 13_556 ?
N3 K1 N3 106.5(3) 15_456 13_556 ?
N1 K1 N2 90.69(9) . 11_566 ?
N1 K1 N2 90.69(9) 10_557 11_566 ?
N3 K1 N2 171.3(2) 15_456 11_566 ?
N3 K1 N2 82.23(17) 13_556 11_566 ?
N1 K1 N2 90.69(9) . 9_566 ?
N1 K1 N2 90.69(9) 10_557 9_566 ?
N3 K1 N2 82.23(17) 15_456 9_566 ?
N3 K1 N2 171.3(2) 13_556 9_566 ?
N2 K1 N2 89.1(3) 11_566 9_566 ?
N1 K1 C2 90.88(11) . 11_566 ?
N1 K1 C2 90.88(11) 10_557 11_566 ?
N3 K1 C2 150.86(17) 15_456 11_566 ?
N3 K1 C2 102.65(18) 13_556 11_566 ?
N2 K1 C2 20.42(17) 11_566 11_566 ?
N2 K1 C2 68.63(16) 9_566 11_566 ?
N1 K1 C2 90.88(11) . 9_566 ?
N1 K1 C2 90.88(11) 10_557 9_566 ?
N3 K1 C2 102.65(18) 15_456 9_566 ?
N3 K1 C2 150.86(17) 13_556 9_566 ?
N2 K1 C2 68.63(16) 11_566 9_566 ?
N2 K1 C2 20.42(17) 9_566 9_566 ?
C2 K1 C2 48.21(19) 11_566 9_566 ?
N1 K1 S1 118.33(14) . 10_557 ?
N1 K1 S1 59.74(13) 10_557 10_557 ?
N3 K1 S1 58.54(13) 15_456 10_557 ?
N3 K1 S1 58.54(13) 13_556 10_557 ?
N2 K1 S1 128.45(11) 11_566 10_557 ?
N2 K1 S1 128.45(11) 9_566 10_557 ?
C2 K1 S1 142.76(7) 11_566 10_557 ?
C2 K1 S1 142.76(7) 9_566 10_557 ?
C1 N1 K1 178.8(5) . . ?
C2 N2 K1 93.6(5) . 9_566 ?
C3 N3 K1 176.8(6) . 13_556 ?
C4 S1 C4 93.2(10) . 12 ?
C6 S2 C6 97.5(12) 12 . ?

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
S1 C4 C5 N4 3.8(8) . . . 12 ?
S1 C4 C5 C5 3.8(8) . . . 12 ?
S2 C6 C7 N5 -0.5(14) . . . 12 ?
S2 C6 C7 C7 -0.5(14) . . . 12 ?
K1 C2 Co1 C2 0.0 9_566 . . 3 ?
K1 C2 Co1 C3 180.0 9_566 . . . ?
K1 C2 Co1 C1 89.92(11) 9_566 . . 10_556 ?
K1 C2 Co1 C1 -89.92(11) 9_566 . . . ?
C5 C4 S1 C4 -5.2(11) . . . 12 ?
C7 C6 S2 C6 0.8(19) . . . 12 ?

_refine_diff_density_max         3.404
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.337

# start Validation Reply Form
_vrf_CHEMW01_1                   
;
PROBLEM: The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.90 <> 1.10
            Calculated formula weight =   157.1168
            Formula weight given      =   336.2500
RESPONSE: The seriously disordered cation caused the mistake.
;
_vrf_PLAT094_1                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       8.14 Report
RESPONSE: The mistake was caused by the poor quality of the crystal at HTP.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: The mistake was caused by the poor quality of the crystal at HTP.
;
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.40 eA-3  
RESPONSE: The mistake was caused by the poor quality of the crystal at HTP.
;




