# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2THF-MgSCN2-2H2O
_database_code_depnum_ccdc_archive 'CCDC 2055308'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_POWD002_2THF-MgSCN2-2H2O    
;
PROBLEM: refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
         the square root of 'chi squared'). This should be
         present for a powder diffraction study.
RESPONSE: 
We did not report any GOF, as its definition is not suitable for up-to-date 
detectors. Modern point sensitive Mythen detectors (the devices we used) 
provide large global and local count rates, smooth intensity distribution 
with little statistical fluctuations and a high dynamic range; therefore 
weak reflections can be accurately measure in proximity of strong peaks. 
In addition, these devices are almost noise free. Accordingly, the powder 
pattern is treated by the software like if the scan time was far too long, 
although the applied scan time was moderate (see Table S1 in the supporting 
information). This leads to an artificial high GOF value, even for good 
fits. Hence, we reported Rwp-, are R-F\^A^2^- and R-p-values as well as a figure
(Table S1) showing the fit of the whole powder pattern as the quality of 
the refinement might be better judged be these criteria. This problem is 
well known to powder diffractionists using a synchrotron beam line source 
and a 2D image plate detector or an array of Mythen detectors.
;
_vrf_PLAT043_2THF-MgSCN2-2H2O    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 20.14 Check
RESPONSE: 
According to the limits of the XRPD method, we did not do any attempt to 
determine and refine the hydrogen positions. Accordingly, hydrogens related 
to water or THF were not included into the cif 
files. Accordingly, hydrogen atoms that are apparent in the solid phase are 
not included into the cif-file. That is why there is a difference between 
the reported and calculated molar mass (PLAT043 ALERT 1 B).
;

# end Validation Reply Form

_audit_creation_method           TOPAS

_chemical_name_common            '2THF Mg(SCN)2 2H2O'
_chemical_formula_moiety         '2(C4 H8 O), 2(C N S), Mg, 2(H2 O)'
_chemical_formula_sum            'C10 H20 Mg N2 O4 S2'
_chemical_formula_weight         320.715

_cell_length_a                   10.74738(14)
_cell_length_b                   8.18934(9)
_cell_length_c                   9.6299(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1531(11)
_cell_angle_gamma                90
_cell_volume                     846.29(2)
_symmetry_space_group_name_H-M   C2/m
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z '
'x+1/2, -y+1/2, z '
'-x+1/2, -y+1/2, -z '


_cell_formula_units_Z            2
_cell_measurement_temperature    295

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            white

_exptl_crystal_density_diffrn    1.26

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Mg1 Mg+2 2 b 0 0.5 0 1 2.24(16)
O1 O-2 4 g 0 0.7433(5) 0 1 3.00(16)
C1 C 4 i 0.2434(9) 0 0.1700(7) 1 3.00(8)
N1 N 4 i 0.3384(5) 0 0.1196(5) 1 3.00(8)
S1 S 4 i 0.1081(11) 0 0.2418(9) 1 3.00(8)
O11 O 4 i 0.8807(6) 0.5 0.8100(5) 1 2.09(14)
C11 C 8 j 0.7474(8) 0.4634(19) 0.7910(13) 0.5 2.09(14)
C12 C 8 j 0.9318(16) 0.5114(7) 0.6724(11) 0.5 2.09(14)
C13 C 8 j 0.823(3) 0.517(4) 0.5694(15) 0.5 2.09(14)
C14 C 8 j 0.722(2) 0.433(4) 0.6390(16) 0.5 2.09(14)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Mg1 O1 1.993(4) 2

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_2
_geom_angle_site_symmetry_3
O11 Mg1 O1 90.000(1) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================

# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      295
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Cu-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 Lynx Eye 1mm  
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'Johannson Ge(111) primary beam monochromator'

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     53
_pd_proc_ls_prof_R_factor        0.0181
_pd_proc_ls_prof_wR_factor       0.0274
_pd_proc_ls_prof_wR_expected     0.0004
_refine_ls_R_Fsqd_factor         0.0185
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        5.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.015

#====================================================================== 
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-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_alpha-MgSCN2-4THF
_database_code_depnum_ccdc_archive 'CCDC 2055309'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_POWD002_alpha-MgSCN2-4THF   
;
PROBLEM: refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
         the square root of 'chi squared'). This should be
         present for a powder diffraction study.
RESPONSE: 
We did not report any GOF, as its definition is not suitable for up-to-date 
detectors. Modern point sensitive Mythen detectors (the devices we used) 
provide large global and local count rates, smooth intensity distribution 
with little statistical fluctuations and a high dynamic range; therefore 
weak reflections can be accurately measure in proximity of strong peaks. 
In addition, these devices are almost noise free. Accordingly, the powder 
pattern is treated by the software like if the scan time was far too long, 
although the applied scan time was moderate (see Table S1 in the supporting 
information). This leads to an artificial high GOF value, even for good 
fits. Hence, we reported Rwp-, are R-F\^A^2^- and R-p-values as well as a figure
(Table S1) showing the fit of the whole powder pattern as the quality of 
the refinement might be better judged be these criteria. This problem is 
well known to powder diffractionists using a synchrotron beam line source 
and a 2D image plate detector or an array of Mythen detectors.
;
_vrf_PLAT043_alpha-MgSCN2-4THF   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 32.24 Check
RESPONSE: 
According to the limits of the XRPD method, we did not do any attempt to 
determine and refine the hydrogen positions. Accordingly, hydrogens related 
to water or THF were not included into the cif 
files. Accordingly, hydrogen atoms that are apparent in the solid phase are 
not included into the cif-file. That is why there is a difference between 
the reported and calculated molar mass (PLAT043 ALERT 1 B).
;
_vrf_PLAT340_alpha-MgSCN2-4THF   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.005 Ang.   
RESPONSE: 
Due to the vast peak overlap at high diffraction angle, data were only 
collected and used up to a diffraction angle of 80.0\^A\%2 \^I? (Supporting 
Information, Figure S2). Accordingly, the precision of the C-C 
bond is low. This is why the C-C bond of the acetate ion was refined 
within the rigid body while using restraints (see Structure Determination
Section in the manuscript).  
;
# end Validation Reply Form

_audit_creation_method           TOPAS

_chemical_name_common            'alpha 4THF Mg(SCN)'
_chemical_formula_moiety         '4(C4 H8 O), 2(C N S), Mg'
_chemical_formula_sum            'C18 H32 Mg N2 O4 S2'
_chemical_formula_weight         428.871

_chemical_name_mineral           ?alpha
_cell_length_a                   15.2136(7)
_cell_length_b                   10.2054(4)
_cell_length_c                   7.7220(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.980(2)
_cell_angle_gamma                90
_cell_volume                     1194.39(8)
_symmetry_space_group_name_H-M   P21/n
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, z+1/2 '


_cell_formula_units_Z            2
_cell_measurement_temperature    295

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            white

_exptl_crystal_density_diffrn    1.19

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Mg1 Mg+2 2 c 0.5 0 0.5 1 3.0(4)
C1 C 4 e 0.0893(12) 0.3205(18) 0.744(2) 1 3.0(2)
N1 N 4 e 0.5449(9) 0.1114(14) 0.3176(16) 1 3.0(2)
S1 S 4 e 0.1526(15) 0.224(2) 0.639(3) 1 3.0(2)
O11 O 4 e 0.6321(6) -0.0273(14) 0.6221(14) 1 3.0(3)
C11 C 4 e 0.6610(15) 0.881(2) 0.761(2) 1 3.0(3)
C12 C 4 e 0.6915(16) 1.086(2) 0.637(4) 1 3.0(3)
C13 C 4 e 0.7660(18) 1.049(5) 0.767(6) 1 3.0(3)
C14 C 4 e 0.732(2) 0.948(4) 0.873(4) 1 3.0(3)
O21a O 4 e 0.9637(6) 0.3397(8) 0.1700(15) 0.637(11) 3.0(3)
C21a C 4 e 0.9049(7) 0.3075(8) 0.3044(17) 0.637(11) 3.0(3)
C22a C 4 e 0.9981(11) 0.2165(17) 0.106(3) 0.637(11) 3.0(3)
C23a C 4 e 0.947(2) 0.109(2) 0.181(5) 0.637(11) 3.0(3)
C24a C 4 e 0.9134(19) 0.1631(14) 0.335(4) 0.637(11) 3.0(3)
O21b O 4 e 0.9637(6) 0.3397(8) 0.1700(15) 0.363(11) 3.0(3)
C21b C 4 e 0.996(2) 0.285(3) 0.339(3) 0.363(11) 3.0(3)
C22b C 4 e 0.9347(18) 0.230(3) 0.056(4) 0.363(11) 3.0(3)
C23b C 4 e 0.935(4) 0.111(2) 0.169(8) 0.363(11) 3.0(3)
C24b C 4 e 0.996(4) 0.139(3) 0.317(6) 0.363(11) 3.0(3)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Mg1 O11 2.163(9) 2

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_2
_geom_angle_site_symmetry_3
O11 Mg1 N1 91.1(4) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================

# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      295
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Cu-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 Lynx Eye 1mm  
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'Johannson Ge(111) primary beam monochromator'

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     80
_pd_proc_ls_prof_R_factor        0.0242
_pd_proc_ls_prof_wR_factor       0.0322
_pd_proc_ls_prof_wR_expected     0.0003
_refine_ls_R_Fsqd_factor         0.0152
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        5.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.015

#====================================================================== 
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-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_MgSCN2-4H2O
_database_code_depnum_ccdc_archive 'CCDC 2055312'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_POWD002_MgSCN2-4H2O         
;
PROBLEM: refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
         the square root of 'chi squared'). This should be
         present for a powder diffraction study.
RESPONSE: 
We did not report any GOF, as its definition is not suitable for up-to-date 
detectors. Modern point sensitive Mythen detectors (the devices we used) 
provide large global and local count rates, smooth intensity distribution 
with little statistical fluctuations and a high dynamic range; therefore 
weak reflections can be accurately measure in proximity of strong peaks. 
In addition, these devices are almost noise free. Accordingly, the powder 
pattern is treated by the software like if the scan time was far too long, 
although the applied scan time was moderate (see Table S1 in the supporting 
information). This leads to an artificial high GOF value, even for good 
fits. Hence, we reported Rwp-, are R-F\^A^2^- and R-p-values as well as a figure
(Table S1) showing the fit of the whole powder pattern as the quality of 
the refinement might be better judged be these criteria. This problem is 
well known to powder diffractionists using a synchrotron beam line source 
and a 2D image plate detector or an array of Mythen detectors.
;
_vrf_PLAT043_MgSCN2-4H2O         
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 8.07 Check
RESPONSE: 
According to the limits of the XRPD method, we did not do any attempt to 
determine and refine the hydrogen positions. Accordingly, hydrogens related 
to water not included into the cif 
files. Accordingly, hydrogen atoms that are apparent in the solid phase are 
not included into the cif-file. That is why there is a difference between 
the reported and calculated molar mass (PLAT043 ALERT 1 B).
;

# end Validation Reply Form

_audit_creation_method           TOPAS

_chemical_name_common            'Mg(SCN)2 4H2O'
_chemical_formula_moiety         '2(C N S), Mg, 4(H2 O)'
_chemical_formula_sum            'C2 H8 Mg N2 O4 S2'
_chemical_formula_weight         212.539
_chemical_name_mineral           ?MgSCN2-4H2O?

_cell_length_a                   7.49473(6)
_cell_length_b                   9.02960(9)
_cell_length_c                   7.87213(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.6503(4)
_cell_angle_gamma                90
_cell_volume                     487.998(8)
_symmetry_space_group_name_H-M   P121/a1
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z '
'-x, -y, -z '
'x+1/2, -y+1/2, z '

_cell_formula_units_Z            2
_cell_measurement_temperature    295

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            white

_exptl_crystal_density_diffrn    1.45

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Mg1 Mg+2 2 a 0 0 0 1 3.00(7)
O1 O-2 4 e 0.0633(2) 0.10961(18) -0.2140(2) 1 2.65(5)
O2 O-2 4 e 0.2793(2) 0.9130(2) 0.1068(3) 1 2.65(5)
S11 S 4 e 0.8183(5) 0.5658(5) 0.5969(6) 1 3.00(4)
C11 C 4 e 0.8643(4) 0.7123(4) 0.7314(4) 1 3.00(4)
N11 N 4 e 0.8966(4) 0.8152(2) 0.8259(3) 1 3.00(4)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Mg1 O1 2.164(2) 2

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_2
_geom_angle_site_symmetry_3
O1 Mg1 N1 89.66(7) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================

# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      295
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Cu-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 Lynx Eye 1mm  
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'Johannson Ge(111) primary beam monochromator'

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     45
_pd_proc_ls_prof_R_factor        0.0252
_pd_proc_ls_prof_wR_factor       0.0332
_pd_proc_ls_prof_wR_expected     0.0003
_refine_ls_R_Fsqd_factor         0.0198
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        0.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.01
####################################################################### 
# 
# 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_MgSCN2-2THF
_database_code_depnum_ccdc_archive 'CCDC 2055310'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_POWD002_MgSCN2-2THF         
;
PROBLEM: refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
         the square root of 'chi squared'). This should be
         present for a powder diffraction study.
RESPONSE: 
We did not report any GOF, as its definition is not suitable for up-to-date 
detectors. Modern point sensitive Mythen detectors (the devices we used) 
provide large global and local count rates, smooth intensity distribution 
with little statistical fluctuations and a high dynamic range; therefore 
weak reflections can be accurately measure in proximity of strong peaks. 
In addition, these devices are almost noise free. Accordingly, the powder 
pattern is treated by the software like if the scan time was far too long, 
although the applied scan time was moderate (see Table S1 in the supporting 
information). This leads to an artificial high GOF value, even for good 
fits. Hence, we reported Rwp-, are R-F\^A^2^- and R-p-values as well as a figure
(Table S1) showing the fit of the whole powder pattern as the quality of 
the refinement might be better judged be these criteria. This problem is 
well known to powder diffractionists using a synchrotron beam line source 
and a 2D image plate detector or an array of Mythen detectors.
;
_vrf_PLAT043_MgSCN2-2THF         
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 32.24 Check
RESPONSE: 
According to the limits of the XRPD method, we did not do any attempt to 
determine and refine the hydrogen positions. Accordingly, hydrogens related 
to water or THF were not included into the cif 
files. Accordingly, hydrogen atoms that are apparent in the solid phase are 
not included into the cif-file. That is why there is a difference between 
the reported and calculated molar mass (PLAT043 ALERT 1 B).
;

# end Validation Reply Form

_audit_creation_method           TOPAS

_chemical_name_common            '2THF Mg(SCN)'
_chemical_formula_moiety         '2(C4 H8 O), 2(C N S), Mg'
_chemical_formula_sum            'C10 H16 Mg N2 O2 S2'
_chemical_formula_weight         284.685

_cell_length_a                   10.9189(3)
_cell_length_b                   12.4373(4)
_cell_length_c                   5.73630(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.1442(12)
_cell_angle_gamma                90
_cell_volume                     751.94(4)
_symmetry_space_group_name_H-M   C2/m
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z '
'x+1/2, -y+1/2, z '
'-x+1/2, -y+1/2, -z '


_cell_formula_units_Z            2
_cell_measurement_temperature    448

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            white

_exptl_crystal_density_diffrn    1.26

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Mg1 Mg+2 2 b 0 0.5 0 1 4.0(2)
C1 C 8 j 0.1569(11) 0.5145(8) 0.604(4) 0.5 4.0(2)
N1 N 4 i 0.1174(7) 0.5 0.7694(19) 1 4.0(2)
S1 S 8 j 0.2131(18) 0.535(2) 0.369(4) 0.5 4.0(2)
O11a O 4 g 0.5 0.1709(7) 0 0.601(13) 4.0(2)
C11a C 8 j 0.516(8) 0.239(4) 0.215(6) 0.301(6) 4.0(2)
C12a C 8 j 0.509(7) 0.240(4) -0.201(8) 0.301(6) 4.0(2)
C13a C 8 j 0.56(2) 0.346(7) -0.09(2) 0.301(6) 4.0(2)
C14a C 8 j 0.51(3) 0.352(4) 0.128(19) 0.301(6) 4.0(2)
O11b O 4 g 0.5 0.1709(7) 0 0.399(13) 4.0(2)
C11b C 8 j 0.613(4) 0.228(5) -0.027(13) 0.199(6) 4.0(2)
C12b C 8 j 0.396(4) 0.249(4) -0.041(16) 0.199(6) 4.0(2)
C13b C 8 j 0.440(13) 0.347(7) -0.14(4) 0.199(6) 4.0(2)
C14b C 8 j 0.582(12) 0.345(4) -0.03(4) 0.199(6) 4.0(2)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Mg1 S1 2.74(2) 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_2
_geom_angle_site_symmetry_3
Mg1 S1 C1 101(2) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================

# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      448
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Cu-tube
_diffrn_measurement_device_type  Bruke-D8-Discovery
_diffrn_detector                 
; 
 Lynx Eye 1mm  
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'Johannson Ge(111) primary beam monochromator'

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     78
_pd_proc_ls_prof_R_factor        0.0479
_pd_proc_ls_prof_wR_factor       0.0644
_pd_proc_ls_prof_wR_expected     0.0043
_refine_ls_R_Fsqd_factor         0.0483
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        5.0
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        9.0
_pd_proc_2theta_range_max        80.0
_pd_proc_2theta_range_inc        0.015

#====================================================================== 
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-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_beta-MgSCN2-4THF
_database_code_depnum_ccdc_archive 'CCDC 2055311'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_POWD002_beta-MgSCN2-4THF    
;
PROBLEM: refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
         the square root of 'chi squared'). This should be
         present for a powder diffraction study.
RESPONSE: 
We did not report any GOF, as its definition is not suitable for up-to-date 
detectors. Modern point sensitive Mythen detectors (the devices we used) 
provide large global and local count rates, smooth intensity distribution 
with little statistical fluctuations and a high dynamic range; therefore 
weak reflections can be accurately measure in proximity of strong peaks. 
In addition, these devices are almost noise free. Accordingly, the powder 
pattern is treated by the software like if the scan time was far too long, 
although the applied scan time was moderate (see Table S1 in the supporting 
information). This leads to an artificial high GOF value, even for good 
fits. Hence, we reported Rwp-, are R-F\^A^2^- and R-p-values as well as a figure
(Table S1) showing the fit of the whole powder pattern as the quality of 
the refinement might be better judged be these criteria. This problem is 
well known to powder diffractionists using a synchrotron beam line source 
and a 2D image plate detector or an array of Mythen detectors.
;
_vrf_PLAT043_beta-MgSCN2-4THF    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 32.24 Check
RESPONSE: 
According to the limits of the XRPD method, we did not do any attempt to 
determine and refine the hydrogen positions. Accordingly, hydrogens related 
to water or THF were not included into the cif 
files. Accordingly, hydrogen atoms that are apparent in the solid phase are 
not included into the cif-file. That is why there is a difference between 
the reported and calculated molar mass (PLAT043 ALERT 1 B).
;

# end Validation Reply Form

_audit_creation_method           TOPAS

_chemical_name_common            'beta 4THF Mg(SCN)'
_chemical_formula_moiety         '4(C4 H8 O), 2(C N S), Mg'
_chemical_formula_sum            'C18 H32 Mg N2 O4 S2'
_chemical_formula_weight         428.871


_cell_length_a                   10.5624(4)
_cell_length_b                   15.0999(5)
_cell_length_c                   7.8918(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5777(14)
_cell_angle_gamma                90
_cell_volume                     1250.37(7)
_symmetry_space_group_name_H-M   P21/a
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z '
'-x, -y, -z '
'x+1/2, -y+1/2, z '

_cell_formula_units_Z            2
_cell_measurement_temperature    433

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            white

_exptl_crystal_density_diffrn    1.14

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Mg1 Mg+2 2 a 0.5 0.5 0 1 3.0(5)
C1 C 4 e 0.1676(19) 0.9030(12) 0.768(2) 1 3.0(3)
N1 N 4 e 0.0954(14) 0.9417(9) 0.8386(19) 1 3.0(3)
S1 S 4 e 0.271(2) 0.8479(15) 0.668(3) 1 3.0(3)
O11a O 4 e 0.4863(16) 0.6204(8) 0.150(2) 0.43(4) 3.0(3)
C11a C 4 e 0.568(7) 0.690(3) 0.092(9) 0.43(4) 3.0(3)
C12a C 4 e 0.402(4) 0.662(4) 0.263(6) 0.43(4) 3.0(3)
C13a C 4 e 0.422(11) 0.759(3) 0.251(14) 0.43(4) 3.0(3)
C14a C 4 e 0.535(13) 0.773(3) 0.179(16) 0.43(4) 3.0(3)
O11b O 4 e 0.4863(16) 0.6204(8) 0.150(2) 0.57(4) 3.0(3)
C11b C 4 e 0.482(12) 0.6997(19) 0.042(5) 0.57(4) 3.0(3)
C12b C 4 e 0.489(4) 0.649(4) 0.327(3) 0.57(4) 3.0(3)
C13b C 4 e 0.466(14) 0.747(4) 0.322(11) 0.57(4) 3.0(3)
C14b C 4 e 0.49(2) 0.777(2) 0.161(10) 0.57(4) 3.0(3)
O21a O 4 e 0.6524(14) 0.4724(10) 0.183(2) 0.385(14) 3.0(3)
C21a C 4 e 0.723(4) 0.502(4) 0.343(5) 0.385(14) 3.0(3)
C22a C 4 e 0.741(5) 0.422(3) 0.089(6) 0.385(14) 3.0(3)
C23a C 4 e 0.861(5) 0.411(7) 0.208(12) 0.385(14) 3.0(3)
C24a C 4 e 0.857(4) 0.472(8) 0.341(10) 0.385(14) 3.0(3)
O21b O 4 e 0.6524(14) 0.4724(10) 0.183(2) 0.615(14) 3.0(3)
C21b C 4 e 0.687(4) 0.413(3) 0.327(4) 0.615(14) 3.0(3)
C22b C 4 e 0.770(3) 0.505(3) 0.123(6) 0.615(14) 3.0(3)
C23b C 4 e 0.877(3) 0.453(6) 0.218(12) 0.615(14) 3.0(3)
C24b C 4 e 0.830(4) 0.413(6) 0.357(10) 0.615(14) 3.0(3)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Mg1 O11a 2.183(14) 2

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_2
_geom_angle_site_symmetry_3
Mg1 O11a C11a 110(2) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================

# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      433
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Cu-tube
_diffrn_measurement_device_type  Bruke-D8-Discovery
_diffrn_detector                 
; 
 Lynx Eye 1mm  
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'Johannson Ge(111) primary beam monochromator'

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     78
_pd_proc_ls_prof_R_factor        0.0532
_pd_proc_ls_prof_wR_factor       0.0641
_pd_proc_ls_prof_wR_expected     0.0036
_refine_ls_R_Fsqd_factor         0.0359
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        5.0
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        9.0
_pd_proc_2theta_range_max        80.0
_pd_proc_2theta_range_inc        0.015

#====================================================================== 
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-sensitive
