# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_BG559RT
_audit_block_doi                 10.5517/ccdc.csd.cc1zs5wt
_database_code_depnum_ccdc_archive 'CCDC 1840497'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
SR 0.70200 V.F._Sears_Neutron_News_3_26_(1992)
FE 0.94500 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
S 0.28470 V.F._Sears_Neutron_News_3_26_(1992)
C 0.66460 V.F._Sears_Neutron_News_3_26_(1992)

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

# 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_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x,z
x,-y,-z
-x,-y,z
y,x,-z
y,-x,z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
-x,y,z
x,y,-z
-y,-x,z
-y,x,-z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,-z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,z+1/2

_cell_length_a                   3.88845(5)
_cell_length_b                   3.88845(5)
_cell_length_c                   28.8316(8)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     435.936(14)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# 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

# 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              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # 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             ?

# 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      ?
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59400
_diffrn_source_type              ? # Put here the diffractometer and site

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # 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        3200
_pd_meas_2theta_range_min        0.00000
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_inc        0.050018

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

# 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     ?
_pd_proc_ls_background_function  ?
_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        4.7633
_pd_proc_ls_prof_wR_factor       6.5575
_pd_proc_ls_prof_wR_expected     2.2490

#  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       16.8710
_pd_proc_ls_prof_cwR_factor      16.1956
_pd_proc_ls_prof_cwR_expected    5.5546

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

_pd_proc_ls_prof_chi2            8.5013
_pd_proc_ls_prof_echi2           8.5013

#  Items related to LS refinement

_refine_ls_R_I_factor            6.3336
_refine_ls_number_reflns         177
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0

# 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        0.0707
_pd_proc_2theta_range_max        160.0207
_pd_proc_2theta_range_inc        0.050018
_pd_proc_wavelength              1.594000

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 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 # Not in version 2.0.1
_atom_site_type_symbol
Sr1 0.00000 0.00000 0.57770 0.02119 1.00000 Uani SR
Sr2 0.00000 0.00000 0.70183 0.01801 1.00000 Uani SR
Fe1 0.00000 0.00000 0.14554 0.01105 1.00000 Uani FE
Fe2 0.00000 0.00000 0.00000 0.06815 0.441(8) Uani FE
O1 0.00000 0.00000 0.21125 0.01391 1.00000 Uani O
O2 0.00000 0.50000 0.13447 0.02132 1.00000 Uani O
S1 0.09271 0.09271 0.00000 0.00721 0.06248 Uani S
C 0.00000 0.00000 0.00000 0.06815 0.24992 Uani C
O3 0.00000 0.00000 0.04109 0.06202 0.25400 Uani O
O4 0.50000 0.00000 0.00000 0.29862 0.50000 Uani O
O5 0.00000 0.00000 0.06006 0.06409 0.50000 Uani O
O6 0.14200 0.00000 0.03930 0.06670 0.06350 Uani O
O7 0.36100 0.00000 0.00000 0.19025 0.06248 Uani O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Sr1 0.00568 0.00568 0.05222 0.00000 0.00000 0.00000 SR
Sr2 0.00448 0.00448 0.04506 0.00000 0.00000 0.00000 SR
Fe1 0.00015 0.00015 0.03285 0.00000 0.00000 0.00000 FE
Fe2 0.08286 0.08286 0.03874 0.00000 0.00000 0.00000 FE
O1 0.00676 0.00676 0.02822 0.00000 0.00000 0.00000 O
O2 0.00473 0.00490 0.05432 0.00000 0.00000 0.00000 O
S1 0.01082 0.01082 0.00000 0.00000 0.00000 0.00000 S
C 0.08286 0.08286 0.03874 0.00000 0.00000 0.00000 C
O3 0.09093 0.09093 0.00421 0.00000 0.00000 0.00000 O
O4 0.16048 0.41406 0.32132 0.00000 0.00000 0.00000 O
O5 0.07929 0.07929 0.03369 0.00000 0.00000 0.00000 O
O6 0.06709 0.04035 0.09265 0.00000 0.00000 0.00000 O
O7 0.01115 0.46696 0.09265 0.00000 0.00000 0.00000 O

# 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_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
