# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_jrn076_a1_a
_database_code_depnum_ccdc_archive 'CCDC 2325726'
loop_
_audit_author_name
_audit_author_address
'Iain W. H. Oswald'
;Department of Chemistry, Colorado State University
United States of America
;
_audit_update_record             
;
2024-08-03 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C Co I3 N S, I, 3(C H6 N)'
_chemical_formula_sum            'C4 H18 Co I4 N4 S'
_chemical_formula_weight         720.81
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.4690(9)
_cell_length_b                   11.5048(9)
_cell_length_c                   15.7129(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1892.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    7.524
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19600
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.764
_diffrn_reflns_theta_max         24.764
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      299.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2789
_reflns_number_total             3206
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 
;
 Flack x determined using 1079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+25.1044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), C3(H3D,H3E,H3F), C4(H4D,
 H4E,H4F), C2(H2D,H2E,H2F)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.50207(13) 0.55258(12) 0.42721(8) 0.0535(3) Uani 1 1 d . . . . .
I2 I 0.60158(13) 0.27850(12) 0.84104(9) 0.0580(4) Uani 1 1 d . . . . .
I3 I 0.78202(13) 0.52164(13) 0.61924(10) 0.0605(4) Uani 1 1 d . . . . .
I4 I 0.61345(15) 0.21938(12) 0.51459(10) 0.0640(4) Uani 1 1 d . . . . .
Co1 Co 0.5702(2) 0.4333(2) 0.55899(15) 0.0421(6) Uani 1 1 d . . . . .
S1 S 0.2450(5) 0.4436(6) 0.7666(4) 0.0677(16) Uani 1 1 d . . . . .
N3 N 0.3066(16) 0.2977(16) 0.9759(11) 0.062(5) Uani 1 1 d . . . . .
H3A H 0.331011 0.230142 0.998283 0.092 Uiso 1 1 calc R U . . .
H3B H 0.333133 0.302018 0.922231 0.092 Uiso 1 1 calc R U . . .
H3C H 0.221784 0.302747 0.977469 0.092 Uiso 1 1 calc R U . . .
N1 N 0.4327(16) 0.4345(14) 0.6432(10) 0.054(4) Uani 1 1 d . . . . .
C1 C 0.3540(16) 0.4393(18) 0.6939(12) 0.045(5) Uani 1 1 d . . . . .
N4 N 0.5646(16) 0.5845(16) 0.8069(11) 0.062(5) Uani 1 1 d . . . . .
H4A H 0.497824 0.597484 0.840595 0.092 Uiso 1 1 calc R U . . .
H4B H 0.570814 0.508682 0.796292 0.092 Uiso 1 1 calc R U . . .
H4C H 0.554380 0.622814 0.758185 0.092 Uiso 1 1 calc R U . . .
N2 N 0.1398(18) 0.7182(18) 0.8187(14) 0.081(6) Uani 1 1 d . . . . .
H2A H 0.160609 0.784485 0.844489 0.122 Uiso 1 1 calc R U . . .
H2B H 0.202548 0.697086 0.783830 0.122 Uiso 1 1 calc R U . . .
H2C H 0.127647 0.663088 0.857622 0.122 Uiso 1 1 calc R U . . .
C3 C 0.361(3) 0.392(2) 1.0243(17) 0.082(8) Uani 1 1 d . . . . .
H3D H 0.313567 0.402547 1.075868 0.123 Uiso 1 1 calc R U . . .
H3E H 0.358639 0.461936 0.991244 0.123 Uiso 1 1 calc R U . . .
H3F H 0.448496 0.373701 1.038105 0.123 Uiso 1 1 calc R U . . .
C4 C 0.679(2) 0.624(2) 0.8483(18) 0.079(8) Uani 1 1 d . . . . .
H4D H 0.747946 0.625476 0.807916 0.118 Uiso 1 1 calc R U . . .
H4E H 0.700184 0.571896 0.893952 0.118 Uiso 1 1 calc R U . . .
H4F H 0.665702 0.700595 0.870575 0.118 Uiso 1 1 calc R U . . .
C2 C 0.028(2) 0.734(3) 0.7721(18) 0.099(10) Uani 1 1 d . . . . .
H2D H -0.037875 0.764006 0.808786 0.148 Uiso 1 1 calc R U . . .
H2E H 0.000732 0.660911 0.748833 0.148 Uiso 1 1 calc R U . . .
H2F H 0.043082 0.788075 0.726725 0.148 Uiso 1 1 calc R U . . .


_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
I1 Co1 2.584(3) . ?
I3 Co1 2.617(3) . ?
I4 Co1 2.598(3) . ?
Co1 N1 1.954(16) . ?
S1 C1 1.616(18) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C3 1.44(3) . ?
N1 C1 1.15(2) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C4 1.44(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C2 1.39(3) . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C3 H3F 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C4 H4F 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?

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
I1 Co1 I3 108.51(10) . . ?
I1 Co1 I4 109.63(10) . . ?
I4 Co1 I3 108.50(10) . . ?
N1 Co1 I1 109.6(5) . . ?
N1 Co1 I3 112.1(5) . . ?
N1 Co1 I4 108.5(5) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
C3 N3 H3C 109.5 . . ?
C1 N1 Co1 177.2(17) . . ?
N1 C1 S1 179(2) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N3 C3 H3D 109.5 . . ?
N3 C3 H3E 109.5 . . ?
N3 C3 H3F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4E 109.5 . . ?
N4 C4 H4F 109.5 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N2 C2 H2D 109.5 . . ?
N2 C2 H2E 109.5 . . ?
N2 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MA2CoSCN4_sq
_database_code_depnum_ccdc_archive 'CCDC 2365182'
loop_
_audit_author_name
_audit_author_address
'Takuya Ohmi'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Methylammonium cobalt thiocyanate'
_chemical_formula_moiety         '12(C0.667 Co0.167 N0.667 S0.667)'
_chemical_formula_sum            'C8 Co2 N8 S8'
_chemical_formula_weight         582.538
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C -0.00110 0.00050 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.16430 0.35540 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N -0.00150 0.00100 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.03040 0.04080 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           ' I -4 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,z,-y
3 -x,-z,y
4 -z,-y,x
5 z,-y,-x
6 y,-x,-z
7 -y,x,-z
8 z,x,y
9 y,z,x
10 -y,-z,x
11 z,-x,-y
12 -y,z,-x
13 -z,-x,y
14 -z,x,-y
15 y,-z,-x
16 x,-y,-z
17 -x,y,-z
18 -x,-y,z
19 -y,-x,z
20 y,x,z
21 -z,y,-x
22 z,y,x
23 x,-z,-y
24 x,z,y
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,z+1/2,-y+1/2
27 -x+1/2,-z+1/2,y+1/2
28 -z+1/2,-y+1/2,x+1/2
29 z+1/2,-y+1/2,-x+1/2
30 y+1/2,-x+1/2,-z+1/2
31 -y+1/2,x+1/2,-z+1/2
32 z+1/2,x+1/2,y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,-z+1/2,x+1/2
35 z+1/2,-x+1/2,-y+1/2
36 -y+1/2,z+1/2,-x+1/2
37 -z+1/2,-x+1/2,y+1/2
38 -z+1/2,x+1/2,-y+1/2
39 y+1/2,-z+1/2,-x+1/2
40 x+1/2,-y+1/2,-z+1/2
41 -x+1/2,y+1/2,-z+1/2
42 -x+1/2,-y+1/2,z+1/2
43 -y+1/2,-x+1/2,z+1/2
44 y+1/2,x+1/2,z+1/2
45 -z+1/2,y+1/2,-x+1/2
46 z+1/2,y+1/2,x+1/2
47 x+1/2,-z+1/2,-y+1/2
48 x+1/2,z+1/2,y+1/2

_symmetry_Int_Tables_number      217
_cell_length_a                   9.6359(1)
_cell_length_b                   9.6359(1)
_cell_length_c                   9.6359(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     894.699(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5920
_cell_measurement_theta_max      16.4310
_cell_measurement_theta_min      1.7270
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_oxdiff_exptl_absorpt_empirical_full_max 2.665
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             286.556
_exptl_crystal_preparation       
'The crystal was obtained by volatilizing stoichiometric ratios of MA(SCN) and Co(SCN)2 dissolved in 2ME.'
_exptl_crystal_recrystallization_method 'Solvent evaporation method'
_exptl_crystal_mounting_method   
'A crystal sample was coated with Fluorolube(R) oil and mounted on the MiTeGen(R) MicroMount with an aperture of 0.05 mm.'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22921
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9827
_diffrn_reflns_theta_full        14.3545
_diffrn_reflns_theta_max         21.42
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9932
_diffrn_measurement_device_type  SPring-8/BL02B1
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0244417000
_diffrn_orient_matrix_UB_12      0.0170660000
_diffrn_orient_matrix_UB_13      -0.0308794000
_diffrn_orient_matrix_UB_21      -0.0325470000
_diffrn_orient_matrix_UB_22      -0.0033813000
_diffrn_orient_matrix_UB_23      -0.0276373000
_diffrn_orient_matrix_UB_31      -0.0134532000
_diffrn_orient_matrix_UB_32      0.0392097000
_diffrn_orient_matrix_UB_33      0.0110110000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    0.50    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    0.50    --    0.00  45.00 -90.00  360
  3  ω      0.00 180.00   0.50    0.50    --    0.00  45.00-180.00  360
  4  ω      0.00 180.00   0.50    0.50    --    0.00  45.00-270.00  360
;
_reflns_Friedel_coverage         0.969
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                419
_reflns_number_total             510
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac7-014 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.5372
_refine_diff_density_min         -0.4844
_refine_diff_density_rms         0.0876
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_d_res_high            0.5658
_refine_ls_d_res_low             6.8136
_refine_ls_goodness_of_fit_ref   0.9596
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     14
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.9596
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1210
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co01 Co 0.5 0.5 0.5 0.0626(19) Uani 1.000000 24 S T P
S002 S 0.2225(2) 0.2225(2) 0.2225(2) 0.216(3) Uani 1.000000 6 S T P
N003 N 0.3830(3) 0.3830(3) 0.3830(3) 0.0644(8) Uani 1.000000 6 S T P
C2 C 0.3117(4) 0.3117(4) 0.3117(4) 0.0859(16) Uani 1.000000 6 S T P

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Co01 -0.0 -0.0 -0.0 -0.0 -0.0000062(7) -0.0 -0.0 -0.0 -0.0 0.0

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Co01 0.00000048(6) -0.0 -0.0 0.00000017(2) -0.0 0.00000017(2) -0.0 -0.0 -0.0
-0.0 0.00000048(6) -0.0 0.00000017(2) -0.0 0.00000048(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
Co01 N003 1.953(4) . ?
Co01 N003 1.953(4) 5_566 ?
Co01 N003 1.953(4) 2_656 ?
Co01 N003 1.953(4) 3_665 ?
S002 C2 1.489(7) . ?
N003 C2 1.190(7) . ?

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
N003 Co01 N003 109.5 2_656 . ?
N003 Co01 N003 109.5 5_566 3_665 ?
N003 Co01 N003 109.5 5_566 2_656 ?
N003 Co01 N003 109.5 3_665 . ?
N003 Co01 N003 109.47(7) 3_665 2_656 ?
N003 Co01 N003 109.5 5_566 . ?
C2 N003 Co01 180.0 . . ?
N003 C2 S002 180.0 . . ?

_platon_squeeze_details          
;
TITL 7ltcoscn2me__autored_b.res in I-43m
CELL    9.6359    9.6359    9.6359     90.00     90.00     90.00
SPGR I-43m
# Solvent Accessible Volume =       433
# Electrons Found in S.A.V. =        70
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.500 0.000 !       4.11 eA-3
Q102 0.465 0.465 0.465 !       1.79 eA-3
Q103 0.036 0.036 0.036 !       1.77 eA-3
Q104 0.747 0.253 0.253 !       1.34 eA-3
Q105 0.595 0.592 0.408 !       0.77 eA-3
Q106 0.214 0.230 0.206 !       0.77 eA-3
Q107 0.635 0.646 0.354 !       0.56 eA-3
Q108 0.789 0.211 0.211 !       0.53 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.130 -0.059 0.447 434 72 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT242_MA2CoSCN4_sq        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C2 Check 
RESPONSE: The observed discrepancy in Ueq values is attributed to the dynamics 
of the NCS ligand. 
The nitrogen terminus of the NCS molecule forms an ionic bond with the Co2+ ion, 
resulting in strong anchoring. 
In contrast, the terminal sulfur atom is located in a weakly constrained 
environment, leading to an unusually high atomic displacement parameter. 
The carbon atom (C2), adjacent to the nitrogen, is rigidly constrained within 
the molecular framework, and therefore exhibits a comparatively lower Ueq. 
This alert arises from the difference in constraint at each molecular terminus, 
and the structure model is chemically reasonable.
;
# end Validation Reply Form
_refine_special_details          SQUEEZE
