# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1953089'
loop_
_audit_author_name
_audit_author_address
'Xiaoning Sun'
;Institute of Physics, Chinses Academy of Sciences
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

#data_# 

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Cr Li S2, Cs'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cr Cs Li S2'
_chemical_formula_weight         255.97
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
cs 20.38920 3.56900 19.10620 0.31070 10.66200 24.38790 1.49530 213.90399
3.33520 -0.7457 7.9052
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
li 1.12820 3.95460 0.75080 1.05240 0.61750 85.39050 0.46530 168.26100 0.03770
0.0008 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cr 10.64060 6.10380 7.35370 0.39200 3.32400 20.26260 1.49220 98.73990 1.18320
-0.1635 2.4439
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.3331 0.5567
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 y,x,z
7 x,-y,z
8 -y,-x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 -y,-x,-z
15 -x,y,-z
16 y,x,-z
17 x+1/2,y+1/2,z+1/2
18 -y+1/2,x+1/2,z+1/2
19 -x+1/2,-y+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,z+1/2
22 y+1/2,x+1/2,z+1/2
23 x+1/2,-y+1/2,z+1/2
24 -y+1/2,-x+1/2,z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 y+1/2,-x+1/2,-z+1/2
27 x+1/2,y+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,-z+1/2
30 -y+1/2,-x+1/2,-z+1/2
31 -x+1/2,y+1/2,-z+1/2
32 y+1/2,x+1/2,-z+1/2

_cell_length_a                   4.26786(10)
_cell_length_b                   4.26786(10)
_cell_length_c                   13.2824(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     241.935(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_exptl_crystal_description       powder
_exptl_crystal_colour            black
_cell_special_details            
; ?
;
_exptl_crystal_density_diffrn    3.514
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane
_pd_spec_size_equat              20 # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              1 # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              reflection # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     plate-like
_pd_char_colour                  dark_grey # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             923

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_measurement_device_type  'Panalytical Xpert Pro'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector                 'proportional counter'
_diffrn_detector_type            'PW11/20 proportional counter'
_pd_meas_scan_method             cont
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7053
_pd_meas_2theta_range_min        10.10600
_pd_meas_2theta_range_max        129.99001
_pd_meas_2theta_range_inc        0.017000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        6.0363
_pd_proc_ls_prof_wR_factor       7.9699
_pd_proc_ls_prof_wR_expected     4.8230

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       29.2727
_pd_proc_ls_prof_cwR_factor      23.7051
_pd_proc_ls_prof_cwR_expected    14.3452

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.7307
_pd_proc_ls_prof_echi2           2.8531
_refine_ls_goodness_of_fit_all   1.65
#  Items related to LS refinement

_refine_ls_R_I_factor            11.3043
_refine_ls_number_reflns         170
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.000

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0766
_pd_proc_2theta_range_max        129.9606
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540560
# The following items are used to identify the programs used.
_computing_structure_refinement  FULLPROF
#=============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Cs 0.00000 0.00000 0.00000 0.0264(6) 1.00000 Uiso Cs
Li 0.00000 0.50000 0.25000 0.0286(17) 0.50000 Uiso Li
Cr 0.00000 0.50000 0.25000 0.0286(17) 0.50000 Uiso Cr
S 0.00000 0.00000 0.3336(2) 0.0233(12) 1.00000 Uiso S

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr S . 2.405(1) yes
Cr S 1_565 2.405(1) yes
Cr S 29_455 2.405(1) yes
Cr S 29 2.405(1) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S Cr S 29 . 102.30(5) no
S Cr S 1_565 . 125.0(1) no

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1953090'
loop_
_audit_author_name
_audit_author_address
'Xiaoning Sun'
;Institute of Physics, Chinses Academy of Sciences
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

#data_# 

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Cr Li Se2, Cs'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cr Cs Li Se2'
_chemical_formula_weight         349.77
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
cs 20.38920 3.56900 19.10620 0.31070 10.66200 24.38790 1.49530 213.90399
3.33520 -0.7457 7.9052
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
li 1.12820 3.95460 0.75080 1.05240 0.61750 85.39050 0.46530 168.26100 0.03770
0.0008 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cr 10.64060 6.10380 7.35370 0.39200 3.32400 20.26260 1.49220 98.73990 1.18320
-0.1635 2.4439
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
se 17.00060 2.40980 5.81960 0.27260 3.97310 15.23720 4.35430 43.81630 2.84090
-0.7943 1.1372
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 y,x,z
7 x,-y,z
8 -y,-x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 -y,-x,-z
15 -x,y,-z
16 y,x,-z
17 x+1/2,y+1/2,z+1/2
18 -y+1/2,x+1/2,z+1/2
19 -x+1/2,-y+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,z+1/2
22 y+1/2,x+1/2,z+1/2
23 x+1/2,-y+1/2,z+1/2
24 -y+1/2,-x+1/2,z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 y+1/2,-x+1/2,-z+1/2
27 x+1/2,y+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,-z+1/2
30 -y+1/2,-x+1/2,-z+1/2
31 -x+1/2,y+1/2,-z+1/2
32 y+1/2,x+1/2,-z+1/2

_cell_length_a                   4.4185(2)
_cell_length_b                   4.4185(2)
_cell_length_c                   13.8002(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     269.43(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_exptl_crystal_description       powder
_exptl_crystal_colour            black
_cell_special_details            
; ?
;
_exptl_crystal_density_diffrn    4.312
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane
_pd_spec_size_equat              20 # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              1 # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              reflection # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     plate-like
_pd_char_colour                  dark_grey # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             923

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   
'sealed X-ray tube' # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            
Cu # Put here the chemical symbol of the anode
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_measurement_device_type  'Panalytical Xpert Pro'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector                 'proportional counter'
_diffrn_detector_type            
'PW11/20 proportional counter' # make or model of detector
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        6576
_pd_meas_2theta_range_min        10.11462
_pd_meas_2theta_range_max        119.99120
_pd_meas_2theta_range_inc        0.016714

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.7988
_pd_proc_ls_prof_wR_factor       7.3444
_pd_proc_ls_prof_wR_expected     4.4492

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       29.1096
_pd_proc_ls_prof_cwR_factor      21.3430
_pd_proc_ls_prof_cwR_expected    12.9296

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.7248
_pd_proc_ls_prof_echi2           2.6724
_refine_ls_goodness_of_fit_all   1.65
#  Items related to LS refinement

_refine_ls_R_I_factor            10.8885
_refine_ls_number_reflns         170
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.000

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0782
_pd_proc_2theta_range_max        119.9547
_pd_proc_2theta_range_inc        0.016714
_pd_proc_wavelength              1.540560
# The following items are used to identify the programs used.
_computing_structure_refinement  FULLPROF
#=============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Cs 0.00000 0.00000 0.00000 0.0254(11) 1.00000 Uiso Cs
Li 0.00000 0.50000 0.25000 0.055(3) 0.50000 Uiso Li
Cr 0.00000 0.50000 0.25000 0.055(3) 0.50000 Uiso Cr
Se 0.00000 0.00000 0.34190(19) 0.0214(11) 1.00000 Uiso Se

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr Se . 2.547(1) yes
Cr Se 1_565 2.547(1) yes
Cr Se 29_455 2.547(1) yes
Cr Se 29 2.547(1) yes


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se Cr Se 29 . 104.35(5) no
Se Cr Se 1_565 . 120.28(7) no

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1953091'
loop_
_audit_author_name
_audit_author_address
'Xiaoning Sun'
;Institute of Physics, Chinses Academy of Sciences
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

#data_# 

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Cr Li S2, Rb'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cr Li Rb S2'
_chemical_formula_weight         208.53
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
rb 17.17840 1.78880 9.64350 17.31510 5.13990 0.27480 1.52920 164.93399 3.48730
-0.4688 1.6079
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
li 1.12820 3.95460 0.75080 1.05240 0.61750 85.39050 0.46530 168.26100 0.03770
0.0008 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cr 10.64060 6.10380 7.35370 0.39200 3.32400 20.26260 1.49220 98.73990 1.18320
-0.1635 2.4439
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.3331 0.5567
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 y,x,z
7 x,-y,z
8 -y,-x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 -y,-x,-z
15 -x,y,-z
16 y,x,-z
17 x+1/2,y+1/2,z+1/2
18 -y+1/2,x+1/2,z+1/2
19 -x+1/2,-y+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,z+1/2
22 y+1/2,x+1/2,z+1/2
23 x+1/2,-y+1/2,z+1/2
24 -y+1/2,-x+1/2,z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 y+1/2,-x+1/2,-z+1/2
27 x+1/2,y+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,-z+1/2
30 -y+1/2,-x+1/2,-z+1/2
31 -x+1/2,y+1/2,-z+1/2
32 y+1/2,x+1/2,-z+1/2

_cell_length_a                   4.1800(2)
_cell_length_b                   4.1800(2)
_cell_length_c                   12.9501(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     226.27(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_exptl_crystal_description       powder
_exptl_crystal_colour            black
_cell_special_details            
; ?
;
_exptl_crystal_density_diffrn    3.033
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane
_pd_spec_size_equat              20 # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              1 # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              reflection # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   flat_sheet # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     plate-like
_pd_char_colour                  dark_grey # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             923

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   
'sealed X-ray tube' # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            
Cu # Put here the chemical symbol of the anode
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_measurement_device_type  'Panalytical Xpert Pro'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector                 'proportional counter'
_diffrn_detector_type            
'PW11/20 proportional counter' # make or model of detector
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7053
_pd_meas_2theta_range_min        10.10600
_pd_meas_2theta_range_max        129.99001
_pd_meas_2theta_range_inc        0.017000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.4735
_pd_proc_ls_prof_wR_factor       5.6276
_pd_proc_ls_prof_wR_expected     3.6488

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       34.4090
_pd_proc_ls_prof_cwR_factor      23.0445
_pd_proc_ls_prof_cwR_expected    14.9413

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.3788
_pd_proc_ls_prof_echi2           2.2471
_refine_ls_goodness_of_fit_all   1.54
#  Items related to LS refinement

_refine_ls_R_I_factor            16.6951
_refine_ls_number_reflns         161
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.000

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0760
_pd_proc_2theta_range_max        129.9600
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540560
# The following items are used to identify the programs used.
_computing_structure_refinement  FULLPROF
#=============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Rb 0.00000 0.00000 0.00000 0.0252(9) 1.00000 Uiso Rb
Li 0.00000 0.50000 0.25000 0.0448(17) 0.50000 Uiso Li
Cr 0.00000 0.50000 0.25000 0.0448(17) 0.50000 Uiso Cr
S 0.00000 0.00000 0.3410(3) 0.0299(13) 1.00000 Uiso S

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr S . 2.399(2) yes
Cr S 1_565 2.399(2) yes
Cr S 29_455 2.399(2) yes
Cr S 29 2.399(2) yes


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S Cr S 29 . 103.96(6) no
S Cr S 1_565 . 121.1(1) no


#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_preparation       'Magnetic properties'
