# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_NCSFINAL_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1507108'
_audit_update_record             
;
2016-09-28 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_pd_block_id                     2016-09-28T11:39|NCSFINAL_phase1|||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from F:/Need Cautious Speed/ncs gsas final/Na2Fe2(SO4)3.cif'
_cell_length_a                   12.6097(4)
_cell_length_b                   12.69839(30)
_cell_length_c                   6.48221(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 115.2421(31)
_cell_angle_gamma                90.0
_cell_volume                     938.843(34)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Na Na1 0.5 0.73750 0.75 1.0000 Uiso 0.00794 4
Na Na2 0.0 0.0 0.0 0.805 Uiso 0.02981 4
Na Na3 0.5 0.9907 0.25 0.605 Uiso 0.00612 4
Co Co1 0.73061 0.15438 0.14802 0.9203 Uiso 0.00828 8
S S1 0.0 0.78351 0.75 1.0 Uiso 0.02647 4
O O11 0.0683 0.84794 0.70505 1.0 Uiso 0.01904 8
O O12 0.45952 0.20561 0.54757 1.0 Uiso 0.00937 8
S S2 0.75793 0.59737 0.86891 1.0 Uiso 0.01876 8
O O21 0.76608 0.66352 0.69413 1.0 Uiso 0.00275 8
O O22 0.33739 0.99175 0.38046 1.0 Uiso 0.00646 8
O O23 0.3668 0.58351 0.68667 1.0 Uiso 0.00343 8
O O24 0.32429 0.15668 0.06623 1.0 Uiso 0.01761 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
Na 9.522
Co 7.362
S 12.0
O 48.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Co0.61 Na0.79 O4 S'
_chemical_formula_weight         150.46
_cell_formula_units_Z            12

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na2 3.41385(7) . 101_556 N
Na1 Na2 3.41385(7) . 102_555 N
Na1 Na3 3.46638(8) . -1_676 N
Na1 Co1 3.52819(10) . -1_666 N
Na1 Co1 3.52819(10) . -2_565 N
Na1 S1 3.25118(9) . -101_456 N
Na1 S1 3.25118(9) . -101_457 N
Na1 O11 2.90329(8) . -101_456 N
Na1 O11 2.90329(8) . -102_455 N
Na1 O12 2.31502(5) . -1_666 N
Na1 O12 2.31502(5) . -2_565 N
Na1 S2 3.48721(11) . 1_555 N
Na1 S2 3.48721(11) . 2_656 N
Na1 O23 2.48627(5) . 1_555 N
Na1 O23 2.48627(5) . 2_656 N
Na1 O24 2.43159(8) . -1_666 N
Na1 O24 2.43159(8) . -2_565 N
Na2 Na1 3.41385(7) . 101_444 N
Na2 Na1 3.41385(7) . -101_446 N
Na2 Na2 3.24111(9) . 2_554 N
Na2 Na2 3.24111(9) . 2_555 N
Na2 S1 3.19112(6) . 1_544 N
Na2 S1 3.19112(6) . -1_566 N
Na2 O11 3.08707(6) . 1_544 N
Na2 O11 2.29358(5) . 2_545 N
Na2 O11 3.08707(6) . -1_566 N
Na2 O11 2.29358(5) . -2_564 N
Na2 S2 3.34546(14) . 102_545 N
Na2 S2 3.34546(14) . -102_344 N
Na2 O23 2.27184(8) . 101_444 N
Na2 O23 2.67265(7) . 102_545 N
Na2 O23 2.27184(8) . -101_446 N
Na2 O23 2.67265(7) . -102_344 N
Na3 Na1 3.46638(8) . -1_676 N
Na3 Na3 3.25026(9) . -1_675 N
Na3 Na3 3.25026(9) . -1_676 N
Na3 Co1 3.47756(12) . -1_665 N
Na3 Co1 3.47756(12) . -2_565 N
Na3 S1 3.47830(8) . -101_456 N
Na3 O12 2.75795(6) . -1_666 N
Na3 O12 2.75795(6) . -2_564 N
Na3 S2 3.29148(13) . 101_454 N
Na3 S2 3.29148(13) . 102_656 N
Na3 O22 2.52960(8) . 1_555 N
Na3 O22 2.52960(8) . 2_655 N
Na3 O22 2.40931(11) . -1_676 N
Na3 O22 2.40931(11) . -2_574 N
Na3 O24 2.92155(7) . 1_565 N
Na3 O24 2.92155(7) . 2_665 N
Co1 Na1 3.52819(10) . -1_666 N
Co1 Na3 3.47756(12) . -1_665 N
Co1 O11 2.29740(10) . -1_666 N
Co1 O12 2.27722(10) . 2_655 N
Co1 O21 2.35005(5) . -2_564 N
Co1 O21 2.23900(6) . 102_645 N
Co1 O22 2.21328(5) . 2_645 N
Co1 O24 2.23710(6) . 2_655 N
S1 Na1 3.25118(9) . -101_456 N
S1 Na1 3.25118(9) . -101_457 N
S1 Na2 3.19112(6) . 1_566 N
S1 Na2 3.19112(6) . 2_565 N
S1 Na3 3.47830(8) . -101_456 N
S1 O11 1.307680(30) . 1_555 N
S1 O11 1.307680(30) . 2_556 N
S1 O12 1.54592(4) . 101_455 N
S1 O12 1.54592(4) . 102_556 N
O11 Na1 2.90329(8) . -101_456 N
O11 Na2 3.08707(6) . 1_566 N
O11 Na2 2.29358(5) . 2_565 N
O11 Co1 2.29740(10) . -1_666 N
O11 S1 1.307680(30) . 1_555 N
O11 O11 2.04031(6) . 2_556 N
O12 Na1 2.31502(5) . -1_666 N
O12 Na3 2.75795(6) . -1_666 N
O12 Co1 2.27722(10) . 2_655 N
O12 S1 1.54592(4) . 101_545 N
S2 Na1 3.48721(11) . 1_555 N
S2 Na2 3.34546(14) . 102_555 N
S2 Na3 3.29148(13) . 101_546 N
S2 O21 1.448890(30) . 1_555 N
S2 O22 1.492120(30) . -102_455 N
S2 O23 1.46670(6) . 2_656 N
S2 O24 1.41091(4) . 101_556 N
O21 Co1 2.35005(5) . -2_565 N
O21 Co1 2.23900(6) . 102_655 N
O21 S2 1.448890(30) . 1_555 N
O22 Na3 2.52960(8) . 1_555 N
O22 Na3 2.40931(11) . -1_676 N
O22 Co1 2.21328(5) . 2_665 N
O22 S2 1.492120(30) . -102_354 N
O23 Na1 2.48627(5) . 1_555 N
O23 Na2 2.27184(8) . 101_556 N
O23 Na2 2.67265(7) . 102_555 N
O23 S2 1.46670(6) . 2_656 N
O24 Na1 2.43159(8) . -1_666 N
O24 Na3 2.92155(7) . 1_545 N
O24 Co1 2.23710(6) . 2_655 N
O24 S2 1.41091(4) . 101_444 N

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
_geom_angle_publ_flag
Na2 Na1 Na2 56.6796(17) 101_556 . 102_555 N
Na2 Na1 Na3 151.6602(9) 101_556 . -1_676 N
Na2 Na1 O12 135.97870(30) 101_556 . -1_666 N
Na2 Na1 O12 80.7206(14) 101_556 . -2_566 N
Na2 Na1 O23 41.6996(20) 101_556 . 1_555 N
Na2 Na1 O23 50.9574(17) 101_556 . 2_656 N
Na2 Na1 O24 116.2516(22) 101_556 . -1_666 N
Na2 Na1 O24 122.5825(16) 101_556 . -2_566 N
Na2 Na1 Na3 151.6602(9) 102_555 . -1_676 N
Na2 Na1 O12 80.7206(14) 102_555 . -1_666 N
Na2 Na1 O12 135.97881(30) 102_555 . -2_566 N
Na2 Na1 O23 50.9574(17) 102_555 . 1_555 N
Na2 Na1 O23 41.6996(20) 102_555 . 2_656 N
Na2 Na1 O24 122.5825(16) 102_555 . -1_666 N
Na2 Na1 O24 116.2516(22) 102_555 . -2_566 N
Na3 Na1 O12 71.5246(6) -1_676 . -1_666 N
Na3 Na1 O12 71.5246(6) -1_676 . -2_566 N
Na3 Na1 O23 141.4435(13) -1_676 . 1_555 N
Na3 Na1 O23 141.4435(13) -1_676 . 2_656 N
Na3 Na1 O24 56.1380(14) -1_676 . -1_666 N
Na3 Na1 O24 56.1380(14) -1_676 . -2_566 N
O12 Na1 O12 143.0492(12) -1_666 . -2_566 N
O12 Na1 O23 118.9279(19) -1_666 . 1_555 N
O12 Na1 O23 90.6827(20) -1_666 . 2_656 N
O12 Na1 O24 75.6996(26) -1_666 . -1_666 N
O12 Na1 O24 83.9071(25) -1_666 . -2_566 N
O12 Na1 O23 90.6827(20) -2_566 . 1_555 N
O12 Na1 O23 118.9279(19) -2_566 . 2_656 N
O12 Na1 O24 83.9071(25) -2_566 . -1_666 N
O12 Na1 O24 75.6996(26) -2_566 . -2_566 N
O23 Na1 O23 77.1130(26) 1_555 . 2_656 N
O23 Na1 O24 157.9512(5) 1_555 . -1_666 N
O23 Na1 O24 86.8231(27) 1_555 . -2_566 N
O23 Na1 O24 86.8231(27) 2_656 . -1_666 N
O23 Na1 O24 157.9512(5) 2_656 . -2_566 N
O24 Na1 O24 112.2760(27) -1_666 . -2_566 N
Na1 Na2 Na1 180.0 101_444 . -101_555 N
Na1 Na2 Na2 61.6602(9) 101_444 . 2_554 N
Na1 Na2 Na2 118.3398(9) 101_444 . 2_555 N
Na1 Na2 O11 122.8119(20) 101_444 . 2_545 N
Na1 Na2 O11 57.1881(20) 101_444 . -2_565 N
Na1 Na2 O23 46.7201(11) 101_444 . 101_444 N
Na1 Na2 O23 46.2626(9) 101_444 . 102_545 N
Na1 Na2 O23 133.2799(11) 101_444 . -101_556 N
Na1 Na2 O23 133.7374(9) 101_444 . -102_455 N
Na1 Na2 Na2 118.3398(9) -101_446 . 2_554 N
Na1 Na2 Na2 61.6602(9) -101_446 . 2_555 N
Na1 Na2 O11 57.1881(20) -101_556 . 2_545 N
Na1 Na2 O11 122.8119(20) -101_556 . -2_565 N
Na1 Na2 O23 133.2799(11) -101_556 . 101_444 N
Na1 Na2 O23 133.7374(9) -101_556 . 102_545 N
Na1 Na2 O23 46.7201(11) -101_556 . -101_556 N
Na1 Na2 O23 46.2626(9) -101_556 . -102_455 N
Na2 Na2 Na2 180.0 2_554 . 2_555 N
Na2 Na2 O11 65.2038(13) 2_554 . 2_545 N
Na2 Na2 O11 114.7962(13) 2_554 . -2_565 N
Na2 Na2 O23 54.6375(20) 2_554 . 101_444 N
Na2 Na2 O23 43.8846(18) 2_554 . 102_545 N
Na2 Na2 O23 125.3625(20) 2_554 . -101_556 N
Na2 Na2 O23 136.1154(18) 2_554 . -102_455 N
Na2 Na2 O11 114.7962(13) 2_555 . 2_545 N
Na2 Na2 O11 65.2038(13) 2_555 . -2_565 N
Na2 Na2 O23 125.3625(20) 2_555 . 101_444 N
Na2 Na2 O23 136.1154(18) 2_555 . 102_545 N
Na2 Na2 O23 54.6375(20) 2_555 . -101_556 N
Na2 Na2 O23 43.8846(18) 2_555 . -102_455 N
O11 Na2 O11 180.0 2_545 . -2_565 N
O11 Na2 O23 85.5900(25) 2_545 . 101_444 N
O11 Na2 O23 102.9930(16) 2_545 . 102_545 N
O11 Na2 O23 94.4100(25) 2_545 . -101_556 N
O11 Na2 O23 77.0070(16) 2_545 . -102_455 N
O11 Na2 O23 94.4100(25) -2_565 . 101_444 N
O11 Na2 O23 77.0070(16) -2_565 . 102_545 N
O11 Na2 O23 85.5900(25) -2_565 . -101_556 N
O11 Na2 O23 102.9930(16) -2_565 . -102_455 N
O23 Na2 O23 77.1605(26) 101_444 . 102_545 N
O23 Na2 O23 180.0 101_444 . -101_556 N
O23 Na2 O23 102.8395(26) 101_444 . -102_455 N
O23 Na2 O23 102.8395(26) 102_545 . -101_556 N
O23 Na2 O23 180.0 102_545 . -102_455 N
O23 Na2 O23 77.1605(26) -101_556 . -102_455 N
Na1 Na3 Na3 85.69900(20) -1_676 . -1_675 N
Na1 Na3 Na3 85.69900(20) -1_676 . -1_676 N
Na1 Na3 O12 154.4864(10) -1_676 . -1_666 N
Na1 Na3 O12 154.4864(10) -1_676 . -2_565 N
Na1 Na3 O22 89.6117 -1_676 . 1_555 N
Na1 Na3 O22 89.6117 -1_676 . 2_655 N
Na1 Na3 O22 84.60290(30) -1_676 . -1_676 N
Na1 Na3 O22 84.60290(30) -1_676 . -2_575 N
Na3 Na3 Na3 171.39799(30) -1_675 . -1_676 N
Na3 Na3 O12 117.6081(8) -1_675 . -1_666 N
Na3 Na3 O12 70.8493(11) -1_675 . -2_565 N
Na3 Na3 O22 132.6530(25) -1_675 . 1_555 N
Na3 Na3 O22 47.2677(25) -1_675 . 2_655 N
Na3 Na3 O22 128.4975(23) -1_675 . -1_676 N
Na3 Na3 O22 50.4621(23) -1_675 . -2_575 N
Na3 Na3 O12 70.8493(11) -1_676 . -1_666 N
Na3 Na3 O12 117.6081(8) -1_676 . -2_565 N
Na3 Na3 O22 47.2677(25) -1_676 . 1_555 N
Na3 Na3 O22 132.6530(25) -1_676 . 2_655 N
Na3 Na3 O22 50.4621(23) -1_676 . -1_676 N
Na3 Na3 O22 128.4975(23) -1_676 . -2_575 N
O12 Na3 O12 51.0273(19) -1_666 . -2_565 N
O12 Na3 O22 81.8953(12) -1_666 . 1_555 N
O12 Na3 O22 98.8132(12) -1_666 . 2_655 N
O12 Na3 O22 72.8702(13) -1_666 . -1_676 N
O12 Na3 O22 117.6655(8) -1_666 . -2_575 N
O12 Na3 O22 98.8133(12) -2_565 . 1_555 N
O12 Na3 O22 81.8953(12) -2_565 . 2_655 N
O12 Na3 O22 117.6655(8) -2_565 . -1_676 N
O12 Na3 O22 72.8702(13) -2_565 . -2_575 N
O22 Na3 O22 180.0 1_555 . 2_655 N
O22 Na3 O22 97.7298(29) 1_555 . -1_676 N
O22 Na3 O22 82.1964(29) 1_555 . -2_575 N
O22 Na3 O22 82.1964(29) 2_655 . -1_676 N
O22 Na3 O22 97.7298(29) 2_655 . -2_575 N
O22 Na3 O22 169.2057(6) -1_676 . -2_575 N
O11 S1 O11 102.5440(22) 1_555 . 2_556 N
O11 S1 O12 102.8094(20) 1_555 . 101_455 N
O11 S1 O12 125.3818(24) 1_555 . 102_556 N
O11 S1 O12 125.3818(24) 2_556 . 101_455 N
O11 S1 O12 102.8094(20) 2_556 . 102_556 N
O12 S1 O12 100.4246(24) 101_455 . 102_556 N
Na2 O11 S1 122.3831(21) 2_565 . 1_555 N
Na1 O12 Na3 128.3588(7) -1_666 . -1_666 N
Na1 O12 S1 113.2108(17) -1_666 . 101_545 N
Na3 O12 S1 104.2741(22) -1_666 . 101_545 N
O21 S2 O22 102.0550(20) 1_555 . -102_566 N
O21 S2 O23 107.6839(27) 1_555 . 2_656 N
O21 S2 O24 100.7764(22) 1_555 . 101_556 N
O22 S2 O23 123.2372(16) -102_566 . 2_656 N
O22 S2 O24 103.4979(28) -102_566 . 101_556 N
O23 S2 O24 116.4947(25) 2_656 . 101_556 N
Na3 O22 Na3 82.2702(29) 1_555 . -1_676 N
Na3 O22 S2 126.9287(13) 1_555 . -102_465 N
Na3 O22 S2 112.9414(18) -1_676 . -102_465 N
Na1 O23 Na2 91.5803(27) 1_555 . 101_556 N
Na1 O23 Na2 82.7801(20) 1_555 . 102_555 N
Na1 O23 S2 121.6581(16) 1_555 . 2_656 N
Na2 O23 Na2 81.4780(23) 101_556 . 102_555 N
Na2 O23 S2 125.6019(23) 101_556 . 2_656 N
Na2 O23 S2 138.7203(18) 102_555 . 2_656 N
Na1 O24 S2 143.6913(16) -1_666 . 101_444 N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
