# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_Li2Sn(IO3)6
_database_code_depnum_ccdc_archive 'CCDC 1041408'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#

#                   CHEMICAL INFORMATION                                     #

#----------------------------------------------------------------------------#



_chemical_formula_moiety         'Li2  O18  Sn1  I6'

_chemical_formula_sum            'I6 Li2 O18 Sn'

_chemical_formula_weight         1181.99

_chemical_absolute_configuration unk



#----------------------------------------------------------------------------#

#                   UNIT CELL INFORMATION                                    #

#----------------------------------------------------------------------------#

loop_

_symmetry_equiv_pos_as_xyz






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

_symmetry_cell_setting           hexagonal

_symmetry_space_group_name_H-M   'P 63'

_symmetry_space_group_name_Hall  'P 6c'

_symmetry_Int_Tables_number      173

_cell_length_a                   9.4532(10)

_cell_length_b                   9.4532(10)

_cell_length_c                   5.1680(10)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     399.96(13)

_cell_formula_units_Z            1

_cell_measurement_temperature    298.0(2)

#----------------------------------------------------------------------------#

#                   CRYSTAL INFORMATION                                      #

#----------------------------------------------------------------------------#



_exptl_crystal_density_diffrn    4.907

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             518

_exptl_crystal_description       Rod

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.073

_exptl_crystal_size_mid          0.020

_exptl_crystal_size_min          0.018

_exptl_special_details           
;

 ?

;



#----------------------------------------------------------------------------#

#                   ABSORPTION CORRECTION                                    #

#----------------------------------------------------------------------------#



_exptl_absorpt_coefficient_mu    13.271

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.69

_exptl_absorpt_correction_T_max  0.80



#----------------------------------------------------------------------------#

#                   DATA COLLECTION                                          #

#----------------------------------------------------------------------------#



_diffrn_measurement_device_type  'Bruker SMART Breeze'

_diffrn_measurement_method       CCD

_diffrn_ambient_temperature      298.0(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_probe          x-ray

_diffrn_reflns_av_R_equivalents  0.0613

_diffrn_reflns_number            5271

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_l_min       -6

_diffrn_reflns_limit_l_max       6

_diffrn_reflns_theta_min         2.488

_diffrn_reflns_theta_max         25.392

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_full 
1

_diffrn_measured_fraction_theta_max 
1

_diffrn_reflns_Laue_measured_fraction_full 
1

_diffrn_reflns_Laue_measured_fraction_max 
1

_diffrn_reflns_point_group_measured_fraction_full 
1

_diffrn_reflns_point_group_measured_fraction_max 
1

_reflns_number_total             496

_reflns_number_gt                495

_reflns_threshold_expression     'I > 2σ(I)'



#----------------------------------------------------------------------------#

#                   COMPUTER PROGRAMS USED                                   #

#----------------------------------------------------------------------------#



_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#

#                   STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap



#----------------------------------------------------------------------------#

#                   REFINEMENT INFORMATION                                   #

#----------------------------------------------------------------------------#

_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+13.4529P] where P=(Fo²+2Fc²)/3'

_refine_ls_hydrogen_treatment    undef

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_extinction_coef       0.0064(14)

_refine_ls_number_reflns         496

_refine_ls_number_parameters     43

_refine_ls_number_restraints     1

_refine_ls_number_constraints    0

_refine_ls_R_factor_all          0.0407

_refine_ls_R_factor_gt           0.0405

_refine_ls_wR_factor_ref         0.1025

_refine_ls_wR_factor_gt          0.1024

_refine_ls_goodness_of_fit_ref   1.428

_refine_ls_restrained_S_all      1.426

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0

_refine_ls_abs_structure_details 
;

 Flack x determined using 213 quotients [(I+)-(I-)]/[(I+)+(I-)]

 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

;

_refine_ls_abs_structure_Flack   0.01(4)

_refine_diff_density_max         1.524

_refine_diff_density_min         -1.585

_refine_diff_density_rms         0.34



#----------------------------------------------------------------------------#

#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #

#----------------------------------------------------------------------------#



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source




Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_disorder_assembly

_atom_site_disorder_group






I1 I 0.64727(16) 0.67552(15) 0.76866(2) 0.0170(6) Uani 1 d . .
Sn1 Sn 1 1 0.8972(15) 0.0136(11) Uani 0.5 d . .
O1 O 0.860(2) 0.805(2) 0.640(4) 0.026(4) Uani 1 d . .
O2 O 0.549(2) 0.754(2) 0.562(3) 0.013(3) Uani 1 d . .
O3 O 0.608(2) 0.494(2) 0.598(3) 0.018(4) Uani 1 d . .
Li1 Li 0.3333 0.6667 0.342(8) 0.011(12) Uiso 1 d . .








#----------------------------------------------------------------------------#

#                   MOLECULAR GEOMETRY                                       #

#----------------------------------------------------------------------------#



_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag



















I1 O3 1.791(17) . ?
I1 O2 1.798(16) . ?
I1 O1 1.875(19) . ?
Sn1 O1 2.070(19) 5_565 ?
Sn1 O1 2.070(19) 4_775 ?
Sn1 O1 2.070(19) 6_655 ?
Sn1 O1 2.115(18) 2_765 ?
Sn1 O1 2.115(18) . ?
Sn1 O1 2.115(18) 3_675 ?
Sn1 Sn1 2.58398(5) 4_775 ?
Sn1 Sn1 2.58402(5) 4_774 ?
O1 Sn1 2.070(19) 4_774 ?
O2 Li1 2.11(3) . ?
O3 Li1 2.25(3) 4_665 ?
Li1 O2 2.11(3) 2_665 ?
Li1 O2 2.11(3) 3_565 ?
Li1 O3 2.25(3) 6_554 ?
Li1 O3 2.25(3) 5_564 ?
Li1 O3 2.25(3) 4_664 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag



















































O3 I1 O2 101.3(8) . . ?
O3 I1 O1 95.5(9) . . ?
O2 I1 O1 97.3(8) . . ?
O1 Sn1 O1 87.0(8) 5_565 4_775 ?
O1 Sn1 O1 87.0(8) 5_565 6_655 ?
O1 Sn1 O1 87.0(8) 4_775 6_655 ?
O1 Sn1 O1 178.4(9) 5_565 2_765 ?
O1 Sn1 O1 94.1(4) 4_775 2_765 ?
O1 Sn1 O1 94.1(4) 6_655 2_765 ?
O1 Sn1 O1 94.1(4) 5_565 . ?
O1 Sn1 O1 178.4(9) 4_775 . ?
O1 Sn1 O1 94.1(4) 6_655 . ?
O1 Sn1 O1 84.7(8) 2_765 . ?
O1 Sn1 O1 94.1(4) 5_565 3_675 ?
O1 Sn1 O1 94.1(4) 4_775 3_675 ?
O1 Sn1 O1 178.4(9) 6_655 3_675 ?
O1 Sn1 O1 84.7(8) 2_765 3_675 ?
O1 Sn1 O1 84.7(8) . 3_675 ?
O1 Sn1 Sn1 52.7(5) 5_565 4_775 ?
O1 Sn1 Sn1 52.7(5) 4_775 4_775 ?
O1 Sn1 Sn1 52.7(5) 6_655 4_775 ?
O1 Sn1 Sn1 128.9(5) 2_765 4_775 ?
O1 Sn1 Sn1 128.9(5) . 4_775 ?
O1 Sn1 Sn1 128.9(5) 3_675 4_775 ?
O1 Sn1 Sn1 127.3(5) 5_565 4_774 ?
O1 Sn1 Sn1 127.3(5) 4_775 4_774 ?
O1 Sn1 Sn1 127.3(5) 6_655 4_774 ?
O1 Sn1 Sn1 51.1(5) 2_765 4_774 ?
O1 Sn1 Sn1 51.1(5) . 4_774 ?
O1 Sn1 Sn1 51.1(5) 3_675 4_774 ?
Sn1 Sn1 Sn1 180 4_775 4_774 ?
I1 O1 Sn1 142.8(11) . 4_774 ?
I1 O1 Sn1 110.3(10) . . ?
Sn1 O1 Sn1 76.2(6) 4_774 . ?
I1 O2 Li1 139.3(10) . . ?
I1 O3 Li1 111.6(12) . 4_665 ?
O2 Li1 O2 93.6(15) 2_665 3_565 ?
O2 Li1 O2 93.6(15) 2_665 . ?
O2 Li1 O2 93.6(15) 3_565 . ?
O2 Li1 O3 82.4(6) 2_665 6_554 ?
O2 Li1 O3 92.7(7) 3_565 6_554 ?
O2 Li1 O3 172.7(7) . 6_554 ?
O2 Li1 O3 92.7(7) 2_665 5_564 ?
O2 Li1 O3 172.7(7) 3_565 5_564 ?
O2 Li1 O3 82.4(6) . 5_564 ?
O3 Li1 O3 91.8(14) 6_554 5_564 ?
O2 Li1 O3 172.7(7) 2_665 4_664 ?
O2 Li1 O3 82.4(6) 3_565 4_664 ?
O2 Li1 O3 92.7(7) . 4_664 ?
O3 Li1 O3 91.8(14) 6_554 4_664 ?
O3 Li1 O3 91.8(14) 5_564 4_664 ?
####################################################################### 
# 
# 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_Na2Sn(IO3)6
_database_code_depnum_ccdc_archive 'CCDC 1041409'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#

#                   CHEMICAL INFORMATION                                     #

#----------------------------------------------------------------------------#



_chemical_formula_moiety         'O18  Na2  Sn1  I6'

_chemical_formula_sum            'I6 Na2 O18 Sn'

_chemical_formula_weight         1214.09

_chemical_absolute_configuration unk



#----------------------------------------------------------------------------#

#                   UNIT CELL INFORMATION                                    #

#----------------------------------------------------------------------------#

loop_

_symmetry_equiv_pos_as_xyz






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



_symmetry_cell_setting           hexagonal

_symmetry_space_group_name_H-M   'P 63'

_symmetry_space_group_name_Hall  'P 6c'

_symmetry_Int_Tables_number      173

_cell_length_a                   9.7154(10)

_cell_length_b                   9.7154(10)

_cell_length_c                   5.2239(10)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     427.02(14)

_cell_formula_units_Z            1

_cell_measurement_temperature    298.0(2)

#----------------------------------------------------------------------------#

#                   CRYSTAL INFORMATION                                      #

#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    4.721

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             534

_exptl_crystal_description       Rod

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.100

_exptl_crystal_size_mid          0.020

_exptl_crystal_size_min          0.020

_exptl_special_details           
;

 ?

;



#----------------------------------------------------------------------------#

#                   ABSORPTION CORRECTION                                    #

#----------------------------------------------------------------------------#



_exptl_absorpt_coefficient_mu    12.483

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.70

_exptl_absorpt_correction_T_max  0.78



#----------------------------------------------------------------------------#

#                   DATA COLLECTION                                          #

#----------------------------------------------------------------------------#



_diffrn_measurement_device_type  'Bruker SMART Breeze'

_diffrn_measurement_method       CCD

_diffrn_ambient_temperature      298.0(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_probe          x-ray

_diffrn_reflns_av_R_equivalents  0.0689

_diffrn_reflns_number            6271

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -6

_diffrn_reflns_limit_l_max       6

_diffrn_reflns_theta_min         2.421

_diffrn_reflns_theta_max         25.494

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_full 
1

_diffrn_measured_fraction_theta_max 
1

_diffrn_reflns_Laue_measured_fraction_full 
1

_diffrn_reflns_Laue_measured_fraction_max 
1

_diffrn_reflns_point_group_measured_fraction_full 
1

_diffrn_reflns_point_group_measured_fraction_max 
1

_reflns_number_total             541

_reflns_number_gt                541

_reflns_threshold_expression     'I > 2σ(I)'



#----------------------------------------------------------------------------#

#                   COMPUTER PROGRAMS USED                                   #

#----------------------------------------------------------------------------#



_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#

#                   STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap



#----------------------------------------------------------------------------#

#                   REFINEMENT INFORMATION                                   #

#----------------------------------------------------------------------------#

_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+36.6376P] where P=(Fo²+2Fc²)/3'

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_extinction_coef       0.019(3)

_refine_ls_number_reflns         541

_refine_ls_number_parameters     28

_refine_ls_number_restraints     1

_refine_ls_number_constraints    0

_refine_ls_R_factor_all          0.0593

_refine_ls_R_factor_gt           0.0593

_refine_ls_wR_factor_ref         0.1454

_refine_ls_wR_factor_gt          0.1454

_refine_ls_goodness_of_fit_ref   1.477

_refine_ls_restrained_S_all      1.476

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0

_refine_ls_abs_structure_details 
;

 Flack x determined using 238 quotients [(I+)-(I-)]/[(I+)+(I-)]

 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

;

_refine_ls_abs_structure_Flack   0.08(3)

_refine_diff_density_max         2.475

_refine_diff_density_min         -3.172

_refine_diff_density_rms         0.512



#----------------------------------------------------------------------------#

#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #

#----------------------------------------------------------------------------#



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source




O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_disorder_assembly

_atom_site_disorder_group






I1 I 0.6519(2) 0.9667(2) 0.2860(7) 0.0170(8) Uani 1 d . .
Sn1 Sn 1 1 0.1447(18) 0.0148(17) Uani 0.5 d . .
Na1 Na 0.6667 1.3333 0.226(3) 0.012(4) Uiso 1 d . .
O1 O 0.861(3) 1.053(3) 0.401(5) 0.023(6) Uiso 1 d . .
O2 O 0.610(3) 1.097(3) 0.464(5) 0.022(6) Uiso 1 d . .
O3 O 0.559(3) 0.792(3) 0.484(4) 0.010(5) Uiso 1 d . .








#----------------------------------------------------------------------------#

#                   MOLECULAR GEOMETRY                                       #

#----------------------------------------------------------------------------#



_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag






















I1 O2 1.77(3) . ?
I1 O3 1.80(2) . ?
I1 O1 1.87(3) . ?
I1 Na1 3.507(2) . ?
Sn1 O1 2.10(3) 4_774 ?
Sn1 O1 2.10(3) 6_654 ?
Sn1 O1 2.10(3) 5_564 ?
Sn1 O1 2.14(3) 3_675 ?
Sn1 O1 2.14(3) . ?
Sn1 O1 2.14(3) 2_765 ?
Sn1 Sn1 2.61194(5) 4_774 ?
Sn1 Sn1 2.61196(5) 4_775 ?
Na1 O3 2.28(2) 5_564 ?
Na1 O3 2.28(2) 4_674 ?
Na1 O3 2.28(2) 6_664 ?
Na1 O2 2.42(3) . ?
Na1 O2 2.42(3) 2_775 ?
Na1 O2 2.42(3) 3_575 ?
Na1 I1 3.507(2) 2_775 ?
Na1 I1 3.507(2) 3_575 ?
O1 Sn1 2.10(3) 4_775 ?
O3 Na1 2.28(2) 4_675 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag











































































O2 I1 O3 100.7(11) . . ?
O2 I1 O1 95.6(12) . . ?
O3 I1 O1 99.0(12) . . ?
O2 I1 Na1 39.6(9) . . ?
O3 I1 Na1 139.2(8) . . ?
O1 I1 Na1 95.2(8) . . ?
O1 Sn1 O1 87.0(11) 4_774 6_654 ?
O1 Sn1 O1 87.0(11) 4_774 5_564 ?
O1 Sn1 O1 87.0(11) 6_654 5_564 ?
O1 Sn1 O1 94.0(6) 4_774 3_675 ?
O1 Sn1 O1 178.5(13) 6_654 3_675 ?
O1 Sn1 O1 94.0(6) 5_564 3_675 ?
O1 Sn1 O1 178.5(13) 4_774 . ?
O1 Sn1 O1 94.0(6) 6_654 . ?
O1 Sn1 O1 94.0(6) 5_564 . ?
O1 Sn1 O1 84.9(11) 3_675 . ?
O1 Sn1 O1 94.0(6) 4_774 2_765 ?
O1 Sn1 O1 94.0(6) 6_654 2_765 ?
O1 Sn1 O1 178.5(13) 5_564 2_765 ?
O1 Sn1 O1 84.9(11) 3_675 2_765 ?
O1 Sn1 O1 84.9(11) . 2_765 ?
O1 Sn1 Sn1 52.7(8) 4_774 4_774 ?
O1 Sn1 Sn1 52.7(8) 6_654 4_774 ?
O1 Sn1 Sn1 52.7(8) 5_564 4_774 ?
O1 Sn1 Sn1 128.8(8) 3_675 4_774 ?
O1 Sn1 Sn1 128.8(8) . 4_774 ?
O1 Sn1 Sn1 128.8(8) 2_765 4_774 ?
O1 Sn1 Sn1 127.3(8) 4_774 4_775 ?
O1 Sn1 Sn1 127.3(8) 6_654 4_775 ?
O1 Sn1 Sn1 127.3(8) 5_564 4_775 ?
O1 Sn1 Sn1 51.2(8) 3_675 4_775 ?
O1 Sn1 Sn1 51.2(8) . 4_775 ?
O1 Sn1 Sn1 51.2(8) 2_765 4_775 ?
Sn1 Sn1 Sn1 180 4_774 4_775 ?
O3 Na1 O3 92.3(9) 5_564 4_674 ?
O3 Na1 O3 92.3(9) 5_564 6_664 ?
O3 Na1 O3 92.3(9) 4_674 6_664 ?
O3 Na1 O2 78.2(9) 5_564 . ?
O3 Na1 O2 94.4(9) 4_674 . ?
O3 Na1 O2 168.6(9) 6_664 . ?
O3 Na1 O2 94.4(9) 5_564 2_775 ?
O3 Na1 O2 168.6(9) 4_674 2_775 ?
O3 Na1 O2 78.2(9) 6_664 2_775 ?
O2 Na1 O2 96.0(10) . 2_775 ?
O3 Na1 O2 168.6(9) 5_564 3_575 ?
O3 Na1 O2 78.2(9) 4_674 3_575 ?
O3 Na1 O2 94.4(9) 6_664 3_575 ?
O2 Na1 O2 96.0(10) . 3_575 ?
O2 Na1 O2 96.0(10) 2_775 3_575 ?
O3 Na1 I1 88.2(6) 5_564 2_775 ?
O3 Na1 I1 143.6(7) 4_674 2_775 ?
O3 Na1 I1 51.3(6) 6_664 2_775 ?
O2 Na1 I1 121.2(8) . 2_775 ?
O2 Na1 I1 27.8(7) 2_775 2_775 ?
O2 Na1 I1 103.3(7) 3_575 2_775 ?
O3 Na1 I1 51.3(6) 5_564 . ?
O3 Na1 I1 88.2(6) 4_674 . ?
O3 Na1 I1 143.6(7) 6_664 . ?
O2 Na1 I1 27.8(7) . . ?
O2 Na1 I1 103.3(7) 2_775 . ?
O2 Na1 I1 121.2(7) 3_575 . ?
I1 Na1 I1 119.22(8) 2_775 . ?
O3 Na1 I1 143.6(7) 5_564 3_575 ?
O3 Na1 I1 51.3(6) 4_674 3_575 ?
O3 Na1 I1 88.2(6) 6_664 3_575 ?
O2 Na1 I1 103.3(7) . 3_575 ?
O2 Na1 I1 121.2(7) 2_775 3_575 ?
O2 Na1 I1 27.8(7) 3_575 3_575 ?
I1 Na1 I1 119.21(8) 2_775 3_575 ?
I1 Na1 I1 119.21(8) . 3_575 ?
I1 O1 Sn1 140.9(15) . 4_775 ?
I1 O1 Sn1 111.5(13) . . ?
Sn1 O1 Sn1 76.1(9) 4_775 . ?
I1 O2 Na1 112.5(13) . . ?
I1 O3 Na1 135.7(13) . 4_675 ?
####################################################################### 
# 
# 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_K2Sn(IO3)6
_database_code_depnum_ccdc_archive 'CCDC 1041410'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#

#                   CHEMICAL INFORMATION                                     #

#----------------------------------------------------------------------------#



_chemical_formula_moiety         'I6 O18  Sn1 K2'

_chemical_formula_sum            'I6 K2 O18 Sn'

_chemical_formula_weight         1246.31



#----------------------------------------------------------------------------#

#                   UNIT CELL INFORMATION                                    #

#----------------------------------------------------------------------------#

loop_

_symmetry_equiv_pos_as_xyz


















'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_symmetry_cell_setting           trigonal

_symmetry_space_group_name_H-M   'R -3 :H'

_symmetry_space_group_name_Hall  '-R 3'

_symmetry_Int_Tables_number      148

_cell_length_a                   11.3300(10)

_cell_length_b                   11.3300(10)

_cell_length_c                   11.3841(10)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     1265.6(3)

_cell_formula_units_Z            3

_cell_measurement_temperature    298.0(2)



#----------------------------------------------------------------------------#

#                   CRYSTAL INFORMATION                                      #

#----------------------------------------------------------------------------#



_exptl_crystal_density_diffrn    4.906

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1650

_exptl_crystal_description       Cube

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.038

_exptl_crystal_size_mid          0.038

_exptl_crystal_size_min          0.036

_exptl_special_details           
;

 ?

;



#----------------------------------------------------------------------------#

#                   ABSORPTION CORRECTION                                    #

#----------------------------------------------------------------------------#



_exptl_absorpt_coefficient_mu    13.079

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.60

_exptl_absorpt_correction_T_max  0.69



#----------------------------------------------------------------------------#

#                   DATA COLLECTION                                          #

#----------------------------------------------------------------------------#



_diffrn_measurement_device_type  'Bruker SMART Breeze'

_diffrn_measurement_method       CCD

_diffrn_ambient_temperature      298.0(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_probe          x-ray

_diffrn_reflns_av_R_equivalents  0.0391

_diffrn_reflns_number            8168

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.741

_diffrn_reflns_theta_max         28.356

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_full 
1

_diffrn_measured_fraction_theta_max 
1

_diffrn_reflns_Laue_measured_fraction_full 
1

_diffrn_reflns_Laue_measured_fraction_max 
1

_diffrn_reflns_point_group_measured_fraction_full 
1

_diffrn_reflns_point_group_measured_fraction_max 
1

_reflns_number_total             710

_reflns_number_gt                682

_reflns_threshold_expression     'I > 2σ(I)'



#----------------------------------------------------------------------------#

#                   COMPUTER PROGRAMS USED                                   #

#----------------------------------------------------------------------------#



_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#

#                   STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap



#----------------------------------------------------------------------------#

#                   REFINEMENT INFORMATION                                   #

#----------------------------------------------------------------------------#

_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+3.5889P] where P=(Fo²+2Fc²)/3'

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_extinction_coef       0.00411(8)

_refine_ls_number_reflns         710

_refine_ls_number_parameters     43

_refine_ls_number_restraints     0

_refine_ls_number_constraints    0

_refine_ls_R_factor_all          0.0138

_refine_ls_R_factor_gt           0.0129

_refine_ls_wR_factor_ref         0.0298

_refine_ls_wR_factor_gt          0.0295

_refine_ls_goodness_of_fit_ref   1.132

_refine_ls_restrained_S_all      1.132

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0

_refine_diff_density_max         0.503

_refine_diff_density_min         -0.512

_refine_diff_density_rms         0.137



#----------------------------------------------------------------------------#

#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #

#----------------------------------------------------------------------------#



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source




O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_disorder_assembly

_atom_site_disorder_group






I1 I 0.68132(2) 0.73482(2) 0.11161(2) 0.01091(8) Uani 1 d . .
Sn1 Sn 1 1 0 0.01020(11) Uani 1 d . .
K1 K 0.3333 0.6667 -0.00346(10) 0.0213(2) Uani 1 d . .
O1 O 0.8391(2) 0.9055(2) 0.11309(17) 0.0162(4) Uani 1 d . .
O2 O 0.6194(2) 0.7625(2) -0.02523(17) 0.0190(4) Uani 1 d . .
O3 O 0.5958(2) 0.7846(2) 0.21647(18) 0.0178(4) Uani 1 d . .








#----------------------------------------------------------------------------#

#                   MOLECULAR GEOMETRY                                       #

#----------------------------------------------------------------------------#



_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag


























I1 O3 1.7964(19) . ?
I1 O2 1.799(2) . ?
I1 O1 1.8653(19) . ?
I1 K1 3.8487(4) . ?
Sn1 O1 2.0434(19) . ?
Sn1 O1 2.0434(19) 12_655 ?
Sn1 O1 2.0434(19) 3_675 ?
Sn1 O1 2.0434(19) 11_565 ?
Sn1 O1 2.0434(19) 2_765 ?
Sn1 O1 2.0434(19) 10_775 ?
Sn1 K1 3.7553(12) 4 ?
Sn1 K1 3.7553(12) 16_664 ?
K1 O1 2.934(2) 9_564 ?
K1 O1 2.934(2) 7_444 ?
K1 O1 2.934(2) 8_654 ?
K1 O2 2.868(2) . ?
K1 O2 2.868(2) 2_665 ?
K1 O2 2.868(2) 3_565 ?
K1 O3 2.921(2) 14_455 ?
K1 O3 2.921(2) 15 ?
K1 O3 2.921(2) 13_565 ?
K1 K1 3.874(2) 13_565 ?
K1 Sn1 3.7554(12) 7_444 ?
K1 I1 3.8487(4) 2_665 ?
O1 K1 2.934(2) 4 ?
O3 K1 2.921(2) 13_565 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag









































































































O3 I1 O2 101.66(10) . . ?
O3 I1 O1 93.21(9) . . ?
O2 I1 O1 94.70(9) . . ?
O3 I1 K1 68.29(7) . . ?
O2 I1 K1 44.82(7) . . ?
O1 I1 K1 124.44(6) . . ?
O1 Sn1 O1 95.48(8) . 12_655 ?
O1 Sn1 O1 84.52(8) . 3_675 ?
O1 Sn1 O1 180 12_655 3_675 ?
O1 Sn1 O1 95.48(8) . 11_565 ?
O1 Sn1 O1 84.52(8) 12_655 11_565 ?
O1 Sn1 O1 95.48(8) 3_675 11_565 ?
O1 Sn1 O1 84.52(8) . 2_765 ?
O1 Sn1 O1 95.48(8) 12_655 2_765 ?
O1 Sn1 O1 84.52(8) 3_675 2_765 ?
O1 Sn1 O1 180 11_565 2_765 ?
O1 Sn1 O1 180 . 10_775 ?
O1 Sn1 O1 84.52(8) 12_655 10_775 ?
O1 Sn1 O1 95.48(8) 3_675 10_775 ?
O1 Sn1 O1 84.52(8) 11_565 10_775 ?
O1 Sn1 O1 95.48(8) 2_765 10_775 ?
O1 Sn1 K1 50.95(6) . 4 ?
O1 Sn1 K1 129.05(6) 12_655 4 ?
O1 Sn1 K1 50.95(6) 3_675 4 ?
O1 Sn1 K1 129.05(6) 11_565 4 ?
O1 Sn1 K1 50.95(6) 2_765 4 ?
O1 Sn1 K1 129.05(6) 10_775 4 ?
O1 Sn1 K1 129.05(6) . 16_664 ?
O1 Sn1 K1 50.95(6) 12_655 16_664 ?
O1 Sn1 K1 129.05(6) 3_675 16_664 ?
O1 Sn1 K1 50.95(6) 11_565 16_664 ?
O1 Sn1 K1 129.05(6) 2_765 16_664 ?
O1 Sn1 K1 50.95(6) 10_775 16_664 ?
K1 Sn1 K1 180 4 16_664 ?
O1 K1 O1 55.86(7) 9_564 7_444 ?
O1 K1 O1 55.86(7) 9_564 8_654 ?
O1 K1 O1 55.86(7) 7_444 8_654 ?
O1 K1 O2 78.56(6) 9_564 . ?
O1 K1 O2 116.35(6) 7_444 . ?
O1 K1 O2 62.37(6) 8_654 . ?
O1 K1 O2 62.38(6) 9_564 2_665 ?
O1 K1 O2 78.56(6) 7_444 2_665 ?
O1 K1 O2 116.35(6) 8_654 2_665 ?
O2 K1 O2 119.261(14) . 2_665 ?
O1 K1 O2 116.35(6) 9_564 3_565 ?
O1 K1 O2 62.37(6) 7_444 3_565 ?
O1 K1 O2 78.56(6) 8_654 3_565 ?
O2 K1 O2 119.262(14) . 3_565 ?
O2 K1 O2 119.261(14) 2_665 3_565 ?
O1 K1 O3 134.08(6) 9_564 14_455 ?
O1 K1 O3 124.39(6) 7_444 14_455 ?
O1 K1 O3 85.57(6) 8_654 14_455 ?
O2 K1 O3 60.38(6) . 14_455 ?
O2 K1 O3 155.93(7) 2_665 14_455 ?
O2 K1 O3 72.71(6) 3_565 14_455 ?
O1 K1 O3 85.57(6) 9_564 15 ?
O1 K1 O3 134.08(6) 7_444 15 ?
O1 K1 O3 124.39(6) 8_654 15 ?
O2 K1 O3 72.71(6) . 15 ?
O2 K1 O3 60.38(6) 2_665 15 ?
O2 K1 O3 155.94(7) 3_565 15 ?
O3 K1 O3 99.80(6) 14_455 15 ?
O1 K1 O3 124.39(6) 9_564 13_565 ?
O1 K1 O3 85.57(6) 7_444 13_565 ?
O1 K1 O3 134.08(6) 8_654 13_565 ?
O2 K1 O3 155.94(7) . 13_565 ?
O2 K1 O3 72.71(6) 2_665 13_565 ?
O2 K1 O3 60.38(6) 3_565 13_565 ?
O3 K1 O3 99.80(6) 14_455 13_565 ?
O3 K1 O3 99.80(6) 15 13_565 ?
O1 K1 K1 147.26(4) 9_564 13_565 ?
O1 K1 K1 147.26(4) 7_444 13_565 ?
O1 K1 K1 147.26(4) 8_654 13_565 ?
O2 K1 K1 94.96(5) . 13_565 ?
O2 K1 K1 94.96(5) 2_665 13_565 ?
O2 K1 K1 94.96(5) 3_565 13_565 ?
O3 K1 K1 62.04(5) 14_455 13_565 ?
O3 K1 K1 62.04(5) 15 13_565 ?
O3 K1 K1 62.04(5) 13_565 13_565 ?
O1 K1 Sn1 32.74(4) 9_564 7_444 ?
O1 K1 Sn1 32.74(4) 7_444 7_444 ?
O1 K1 Sn1 32.74(4) 8_654 7_444 ?
O2 K1 Sn1 85.04(5) . 7_444 ?
O2 K1 Sn1 85.04(5) 2_665 7_444 ?
O2 K1 Sn1 85.04(5) 3_565 7_444 ?
O3 K1 Sn1 117.96(5) 14_455 7_444 ?
O3 K1 Sn1 117.96(5) 15 7_444 ?
O3 K1 Sn1 117.96(5) 13_565 7_444 ?
K1 K1 Sn1 180 13_565 7_444 ?
O1 K1 I1 82.49(4) 9_564 2_665 ?
O1 K1 I1 104.05(4) 7_444 2_665 ?
O1 K1 I1 138.32(5) 8_654 2_665 ?
O2 K1 I1 111.82(4) . 2_665 ?
O2 K1 I1 26.25(4) 2_665 2_665 ?
O2 K1 I1 127.84(4) 3_565 2_665 ?
O3 K1 I1 129.70(5) 14_455 2_665 ?
O3 K1 I1 40.80(4) 15 2_665 ?
O3 K1 I1 68.86(4) 13_565 2_665 ?
K1 K1 I1 70.099(16) 13_565 2_665 ?
Sn1 K1 I1 109.900(16) 7_444 2_665 ?
I1 O1 Sn1 132.75(10) . . ?
I1 O1 K1 118.97(9) . 4 ?
Sn1 O1 K1 96.31(7) . 4 ?
I1 O2 K1 108.93(9) . . ?
I1 O3 K1 138.89(10) . 13_565 ?
####################################################################### 
# 
# 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_Rb2Sn(IO3)6
_database_code_depnum_ccdc_archive 'CCDC 1041411'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#

#                   CHEMICAL INFORMATION                                     #

#----------------------------------------------------------------------------#



_chemical_formula_moiety         'O18  Rb2  Sn1  I6'

_chemical_formula_sum            'I6 O18 Rb2 Sn'

_chemical_formula_weight         1339.05



#----------------------------------------------------------------------------#

#                   UNIT CELL INFORMATION                                    #

#----------------------------------------------------------------------------#

loop_

_symmetry_equiv_pos_as_xyz


















'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'



_symmetry_cell_setting           trigonal

_symmetry_space_group_name_H-M   'R -3 :H'

_symmetry_space_group_name_Hall  '-R 3'

_symmetry_Int_Tables_number      148



_cell_length_a                   11.5049(10)

_cell_length_b                   11.5049(10)

_cell_length_c                   11.4993(10)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     1318.2(3)

_cell_formula_units_Z            3

_cell_measurement_temperature    298.0(2)



#----------------------------------------------------------------------------#

#                   CRYSTAL INFORMATION                                      #

#----------------------------------------------------------------------------#



_exptl_crystal_density_diffrn    5.061

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1758

_exptl_crystal_description       Cube

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.031

_exptl_crystal_size_mid          0.031

_exptl_crystal_size_min          0.030

_exptl_special_details           
;

 ?

;





#----------------------------------------------------------------------------#

#                   ABSORPTION CORRECTION                                    #

#----------------------------------------------------------------------------#



_exptl_absorpt_coefficient_mu    17.586

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.40

_exptl_absorpt_correction_T_max  0.60





#----------------------------------------------------------------------------#

#                   DATA COLLECTION                                          #

#----------------------------------------------------------------------------#



_diffrn_measurement_device_type  'Bruker SMART Breeze'

_diffrn_measurement_method       CCD

_diffrn_ambient_temperature      298.0(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_probe          x-ray

_diffrn_reflns_av_R_equivalents  0.0409

_diffrn_reflns_number            7996

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.705

_diffrn_reflns_theta_max         28.398

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_full 
1

_diffrn_measured_fraction_theta_max 
0.995

_diffrn_reflns_Laue_measured_fraction_full 
1

_diffrn_reflns_Laue_measured_fraction_max 
0.995

_diffrn_reflns_point_group_measured_fraction_full 
1

_diffrn_reflns_point_group_measured_fraction_max 
0.995

_reflns_number_total             740

_reflns_number_gt                675

_reflns_threshold_expression     'I > 2σ(I)'



#----------------------------------------------------------------------------#

#                   COMPUTER PROGRAMS USED                                   #

#----------------------------------------------------------------------------#



_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#

#                   STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap



#----------------------------------------------------------------------------#

#                   REFINEMENT INFORMATION                                   #

#----------------------------------------------------------------------------#

_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+21.7592P] where P=(Fo²+2Fc²)/3'

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_extinction_coef       0.00022(4)

_refine_ls_number_reflns         740

_refine_ls_number_parameters     43

_refine_ls_number_restraints     0

_refine_ls_number_constraints    0

_refine_ls_R_factor_all          0.0214

_refine_ls_R_factor_gt           0.0189

_refine_ls_wR_factor_ref         0.0461

_refine_ls_wR_factor_gt          0.0454

_refine_ls_goodness_of_fit_ref   1.102

_refine_ls_restrained_S_all      1.102

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0

_refine_diff_density_max         0.57

_refine_diff_density_min         -2.38

_refine_diff_density_rms         0.205



#----------------------------------------------------------------------------#

#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #

#----------------------------------------------------------------------------#



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source




O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_disorder_assembly

_atom_site_disorder_group






I1 I 0.68520(3) 0.73666(3) 0.11080(2) 0.01144(11) Uani 1 d . .
Sn1 Sn 1 1 0 0.01338(18) Uani 1 d . .
Rb1 Rb 0.3333 0.6667 0.00241(7) 0.01874(19) Uani 1 d . .
O1 O 0.8432(3) 0.9024(3) 0.1122(3) 0.0176(7) Uani 1 d . .
O2 O 0.6257(3) 0.7627(3) -0.0264(3) 0.0198(7) Uani 1 d . .
O3 O 0.6011(3) 0.7881(3) 0.2115(3) 0.0202(7) Uani 1 d . .








#----------------------------------------------------------------------------#

#                   MOLECULAR GEOMETRY                                       #

#----------------------------------------------------------------------------#



_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag



























I1 O3 1.788(3) . ?
I1 O2 1.804(3) . ?
I1 O1 1.864(3) . ?
I1 Rb1 3.9153(4) . ?
I1 Rb1 4.2443(5) 4 ?
Sn1 O1 2.038(3) . ?
Sn1 O1 2.038(3) 12_655 ?
Sn1 O1 2.038(3) 3_675 ?
Sn1 O1 2.038(3) 11_565 ?
Sn1 O1 2.038(3) 2_765 ?
Sn1 O1 2.038(3) 10_775 ?
Sn1 Rb1 3.8608(8) 4 ?
Sn1 Rb1 3.8608(8) 16_664 ?
Rb1 O1 3.016(3) 9_564 ?
Rb1 O1 3.016(3) 7_444 ?
Rb1 O1 3.016(3) 8_654 ?
Rb1 O2 2.988(3) . ?
Rb1 O2 2.988(3) 2_665 ?
Rb1 O2 2.988(3) 3_565 ?
Rb1 O3 3.004(3) 14_455 ?
Rb1 O3 3.004(3) 15 ?
Rb1 O3 3.004(3) 13_565 ?
Rb1 O3 3.594(4) 2_665 ?
Rb1 O3 3.594(4) . ?
Rb1 O3 3.594(4) 3_565 ?
O1 Rb1 3.016(3) 4 ?
O3 Rb1 3.004(3) 13_565 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag















































































































O3 I1 O2 101.46(16) . . ?
O3 I1 O1 93.92(15) . . ?
O2 I1 O1 95.44(15) . . ?
O3 I1 Rb1 66.39(12) . . ?
O2 I1 Rb1 46.89(11) . . ?
O1 I1 Rb1 126.34(11) . . ?
O3 I1 Rb1 77.24(12) . 4 ?
O2 I1 Rb1 132.37(11) . 4 ?
O1 I1 Rb1 38.44(10) . 4 ?
Rb1 I1 Rb1 140.026(11) . 4 ?
O1 Sn1 O1 95.81(13) . 12_655 ?
O1 Sn1 O1 84.19(13) . 3_675 ?
O1 Sn1 O1 180.0(2) 12_655 3_675 ?
O1 Sn1 O1 95.81(13) . 11_565 ?
O1 Sn1 O1 84.19(13) 12_655 11_565 ?
O1 Sn1 O1 95.81(13) 3_675 11_565 ?
O1 Sn1 O1 84.19(13) . 2_765 ?
O1 Sn1 O1 95.81(13) 12_655 2_765 ?
O1 Sn1 O1 84.19(13) 3_675 2_765 ?
O1 Sn1 O1 180 11_565 2_765 ?
O1 Sn1 O1 180 . 10_775 ?
O1 Sn1 O1 84.19(13) 12_655 10_775 ?
O1 Sn1 O1 95.81(13) 3_675 10_775 ?
O1 Sn1 O1 84.19(13) 11_565 10_775 ?
O1 Sn1 O1 95.81(13) 2_765 10_775 ?
O1 Sn1 Rb1 50.72(9) . 4 ?
O1 Sn1 Rb1 129.28(9) 12_655 4 ?
O1 Sn1 Rb1 50.72(9) 3_675 4 ?
O1 Sn1 Rb1 129.28(9) 11_565 4 ?
O1 Sn1 Rb1 50.72(9) 2_765 4 ?
O1 Sn1 Rb1 129.28(9) 10_775 4 ?
O1 Sn1 Rb1 129.28(9) . 16_664 ?
O1 Sn1 Rb1 50.72(9) 12_655 16_664 ?
O1 Sn1 Rb1 129.28(9) 3_675 16_664 ?
O1 Sn1 Rb1 50.72(9) 11_565 16_664 ?
O1 Sn1 Rb1 129.28(9) 2_765 16_664 ?
O1 Sn1 Rb1 50.72(9) 10_775 16_664 ?
Rb1 Sn1 Rb1 180 4 16_664 ?
O1 Rb1 O1 53.88(10) 9_564 7_444 ?
O1 Rb1 O1 53.88(10) 9_564 8_654 ?
O1 Rb1 O1 53.88(10) 7_444 8_654 ?
O1 Rb1 O2 78.97(9) 9_564 . ?
O1 Rb1 O2 113.34(9) 7_444 . ?
O1 Rb1 O2 60.75(9) 8_654 . ?
O1 Rb1 O2 60.75(9) 9_564 2_665 ?
O1 Rb1 O2 78.97(9) 7_444 2_665 ?
O1 Rb1 O2 113.34(9) 8_654 2_665 ?
O2 Rb1 O2 118.78(2) . 2_665 ?
O1 Rb1 O2 113.34(9) 9_564 3_565 ?
O1 Rb1 O2 60.75(9) 7_444 3_565 ?
O1 Rb1 O2 78.97(9) 8_654 3_565 ?
O2 Rb1 O2 118.78(2) . 3_565 ?
O2 Rb1 O2 118.78(2) 2_665 3_565 ?
O1 Rb1 O3 134.09(9) 9_564 14_455 ?
O1 Rb1 O3 122.69(10) 7_444 14_455 ?
O1 Rb1 O3 86.17(9) 8_654 14_455 ?
O2 Rb1 O3 60.33(9) . 14_455 ?
O2 Rb1 O3 157.78(9) 2_665 14_455 ?
O2 Rb1 O3 73.83(9) 3_565 14_455 ?
O1 Rb1 O3 86.17(9) 9_564 15 ?
O1 Rb1 O3 134.09(9) 7_444 15 ?
O1 Rb1 O3 122.69(10) 8_654 15 ?
O2 Rb1 O3 73.83(9) . 15 ?
O2 Rb1 O3 60.33(9) 2_665 15 ?
O2 Rb1 O3 157.78(9) 3_565 15 ?
O3 Rb1 O3 100.75(9) 14_455 15 ?
O1 Rb1 O3 122.68(10) 9_564 13_565 ?
O1 Rb1 O3 86.17(9) 7_444 13_565 ?
O1 Rb1 O3 134.09(9) 8_654 13_565 ?
O2 Rb1 O3 157.78(9) . 13_565 ?
O2 Rb1 O3 73.83(9) 2_665 13_565 ?
O2 Rb1 O3 60.33(9) 3_565 13_565 ?
O3 Rb1 O3 100.75(9) 14_455 13_565 ?
O3 Rb1 O3 100.74(9) 15 13_565 ?
O1 Rb1 O3 108.31(8) 9_564 2_665 ?
O1 Rb1 O3 116.39(8) 7_444 2_665 ?
O1 Rb1 O3 162.10(8) 8_654 2_665 ?
O2 Rb1 O3 122.03(9) . 2_665 ?
O2 Rb1 O3 48.92(8) 2_665 2_665 ?
O2 Rb1 O3 110.45(8) 3_565 2_665 ?
O3 Rb1 O3 110.81(7) 14_455 2_665 ?
O3 Rb1 O3 50.48(4) 15 2_665 ?
O3 Rb1 O3 50.48(4) 13_565 2_665 ?
O1 Rb1 O3 116.38(8) 9_564 . ?
O1 Rb1 O3 162.10(8) 7_444 . ?
O1 Rb1 O3 108.31(8) 8_654 . ?
O2 Rb1 O3 48.92(8) . . ?
O2 Rb1 O3 110.45(8) 2_665 . ?
O2 Rb1 O3 122.03(9) 3_565 . ?
O3 Rb1 O3 50.48(4) 14_455 . ?
O3 Rb1 O3 50.48(4) 15 . ?
O3 Rb1 O3 110.81(7) 13_565 . ?
O3 Rb1 O3 80.15(8) 2_665 . ?
O1 Rb1 O3 162.10(8) 9_564 3_565 ?
O1 Rb1 O3 108.31(8) 7_444 3_565 ?
O1 Rb1 O3 116.38(8) 8_654 3_565 ?
O2 Rb1 O3 110.45(8) . 3_565 ?
O2 Rb1 O3 122.04(9) 2_665 3_565 ?
O2 Rb1 O3 48.92(8) 3_565 3_565 ?
O3 Rb1 O3 50.48(4) 14_455 3_565 ?
O3 Rb1 O3 110.81(7) 15 3_565 ?
O3 Rb1 O3 50.48(4) 13_565 3_565 ?
O3 Rb1 O3 80.15(8) 2_665 3_565 ?
O3 Rb1 O3 80.15(8) . 3_565 ?
I1 O1 Sn1 134.43(18) . . ?
I1 O1 Rb1 118.96(14) . 4 ?
Sn1 O1 Rb1 97.74(12) . 4 ?
I1 O2 Rb1 106.97(14) . . ?
I1 O3 Rb1 137.80(16) . 13_565 ?
I1 O3 Rb1 86.49(12) . . ?
Rb1 O3 Rb1 69.19(7) 13_565 . ?
####################################################################### 
# 
# 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_Cs2Sn(IO3)6
_database_code_depnum_ccdc_archive 'CCDC 1041412'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#

#                   CHEMICAL INFORMATION                                     #

#----------------------------------------------------------------------------#



_chemical_formula_moiety         'I6 O18  Sn1 Cs2'

_chemical_formula_sum            'Cs2 I6 O18 Sn'

_chemical_formula_weight         1433.93



#----------------------------------------------------------------------------#

#                   UNIT CELL INFORMATION                                    #

#----------------------------------------------------------------------------#

loop_

_symmetry_equiv_pos_as_xyz


















'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'



_symmetry_cell_setting           trigonal

_symmetry_space_group_name_H-M   'R -3 :H'

_symmetry_space_group_name_Hall  '-R 3'

_symmetry_Int_Tables_number      148

_cell_length_a                   11.7196(10)

_cell_length_b                   11.7196(10)

_cell_length_c                   11.7232(10)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     1394.5(3)

_cell_formula_units_Z            3

_cell_measurement_temperature    298.0(2)



#----------------------------------------------------------------------------#

#                   CRYSTAL INFORMATION                                      #

#----------------------------------------------------------------------------#



_exptl_crystal_density_diffrn    5.122

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1866

_exptl_crystal_description       Cube

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.032

_exptl_crystal_size_mid          0.031

_exptl_crystal_size_min          0.031

_exptl_special_details           
;

 ?

;

#----------------------------------------------------------------------------#

#                   ABSORPTION CORRECTION                                    #

#----------------------------------------------------------------------------#



_exptl_absorpt_coefficient_mu    15.282

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.60

_exptl_absorpt_correction_T_max  0.70



#----------------------------------------------------------------------------#

#                   DATA COLLECTION                                          #

#----------------------------------------------------------------------------#



_diffrn_measurement_device_type  'Bruker SMART Breeze'

_diffrn_measurement_method       CCD

_diffrn_ambient_temperature      298.0(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_probe          x-ray

_diffrn_reflns_av_R_equivalents  0.0488

_diffrn_reflns_number            9738

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.654

_diffrn_reflns_theta_max         28.355

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_full 
1

_diffrn_measured_fraction_theta_max 
0.999

_diffrn_reflns_Laue_measured_fraction_full 
1

_diffrn_reflns_Laue_measured_fraction_max 
0.999

_diffrn_reflns_point_group_measured_fraction_full 
1

_diffrn_reflns_point_group_measured_fraction_max 
0.999

_reflns_number_total             786

_reflns_number_gt                686

_reflns_threshold_expression     'I > 2σ(I)'



#----------------------------------------------------------------------------#

#                   COMPUTER PROGRAMS USED                                   #

#----------------------------------------------------------------------------#



_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#

#                   STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap



#----------------------------------------------------------------------------#

#                   REFINEMENT INFORMATION                                   #

#----------------------------------------------------------------------------#

_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0079P)²] where P=(Fo²+2Fc²)/3'

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_extinction_coef       0.00100(2)

_refine_ls_number_reflns         786

_refine_ls_number_parameters     43

_refine_ls_number_restraints     0

_refine_ls_number_constraints    0

_refine_ls_R_factor_all          0.0189

_refine_ls_R_factor_gt           0.0138

_refine_ls_wR_factor_ref         0.0256

_refine_ls_wR_factor_gt          0.0248

_refine_ls_goodness_of_fit_ref   1.013

_refine_ls_restrained_S_all      1.013

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0

_refine_diff_density_max         0.495

_refine_diff_density_min         -0.533

_refine_diff_density_rms         0.139



#----------------------------------------------------------------------------#

#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #

#----------------------------------------------------------------------------#



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source




O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.368 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_disorder_assembly

_atom_site_disorder_group






Cs1 Cs 0.3333 0.6667 0.00624(3) 0.01749(10) Uani 1 d . .
I1 I 0.69007(2) 0.73905(2) 0.10866(2) 0.01218(7) Uani 1 d . .
Sn1 Sn 1 1 0 0.01090(12) Uani 1 d . .
O1 O 0.8478(2) 0.8975(2) 0.11011(18) 0.0178(5) Uani 1 d . .
O2 O 0.6340(2) 0.7625(2) -0.02718(18) 0.0228(5) Uani 1 d . .
O3 O 0.6088(2) 0.7938(2) 0.20394(19) 0.0208(5) Uani 1 d . .








#----------------------------------------------------------------------------#

#                   MOLECULAR GEOMETRY                                       #

#----------------------------------------------------------------------------#



_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag


























Cs1 O1 3.117(2) 9_564 ?
Cs1 O1 3.117(2) 7_444 ?
Cs1 O1 3.117(2) 8_654 ?
Cs1 O2 3.142(2) . ?
Cs1 O2 3.142(2) 2_665 ?
Cs1 O2 3.142(2) 3_565 ?
Cs1 O3 3.149(2) 14_455 ?
Cs1 O3 3.149(2) 15 ?
Cs1 O3 3.149(2) 13_565 ?
Cs1 O3 3.634(2) 2_665 ?
Cs1 O3 3.634(2) . ?
Cs1 O3 3.634(2) 3_565 ?
I1 O3 1.782(2) . ?
I1 O2 1.796(2) . ?
I1 O1 1.853(2) . ?
I1 Cs1 4.3320(3) 4 ?
Sn1 O1 2.037(2) . ?
Sn1 O1 2.037(2) 12_655 ?
Sn1 O1 2.037(2) 3_675 ?
Sn1 O1 2.037(2) 11_565 ?
Sn1 O1 2.037(2) 2_765 ?
Sn1 O1 2.037(2) 10_775 ?
Sn1 Cs1 3.9809(3) 4 ?
Sn1 Cs1 3.9809(3) 16_664 ?
O1 Cs1 3.117(2) 4 ?
O3 Cs1 3.149(2) 13_565 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag















































































































O1 Cs1 O1 51.91(6) 9_564 7_444 ?
O1 Cs1 O1 51.91(6) 9_564 8_654 ?
O1 Cs1 O1 51.91(6) 7_444 8_654 ?
O1 Cs1 O2 80.37(6) 9_564 . ?
O1 Cs1 O2 110.69(6) 7_444 . ?
O1 Cs1 O2 59.41(6) 8_654 . ?
O1 Cs1 O2 59.41(6) 9_564 2_665 ?
O1 Cs1 O2 80.37(6) 7_444 2_665 ?
O1 Cs1 O2 110.69(6) 8_654 2_665 ?
O2 Cs1 O2 118.468(17) . 2_665 ?
O1 Cs1 O2 110.69(6) 9_564 3_565 ?
O1 Cs1 O2 59.41(6) 7_444 3_565 ?
O1 Cs1 O2 80.37(6) 8_654 3_565 ?
O2 Cs1 O2 118.469(17) . 3_565 ?
O2 Cs1 O2 118.468(17) 2_665 3_565 ?
O1 Cs1 O3 134.99(6) 9_564 14_455 ?
O1 Cs1 O3 121.34(6) 7_444 14_455 ?
O1 Cs1 O3 87.69(6) 8_654 14_455 ?
O2 Cs1 O3 59.94(6) . 14_455 ?
O2 Cs1 O3 158.04(6) 2_665 14_455 ?
O2 Cs1 O3 75.23(6) 3_565 14_455 ?
O1 Cs1 O3 87.69(6) 9_564 15 ?
O1 Cs1 O3 134.99(6) 7_444 15 ?
O1 Cs1 O3 121.34(6) 8_654 15 ?
O2 Cs1 O3 75.23(6) . 15 ?
O2 Cs1 O3 59.94(6) 2_665 15 ?
O2 Cs1 O3 158.04(6) 3_565 15 ?
O3 Cs1 O3 100.65(5) 14_455 15 ?
O1 Cs1 O3 121.34(6) 9_564 13_565 ?
O1 Cs1 O3 87.69(6) 7_444 13_565 ?
O1 Cs1 O3 135.00(6) 8_654 13_565 ?
O2 Cs1 O3 158.04(6) . 13_565 ?
O2 Cs1 O3 75.23(6) 2_665 13_565 ?
O2 Cs1 O3 59.94(6) 3_565 13_565 ?
O3 Cs1 O3 100.65(5) 14_455 13_565 ?
O3 Cs1 O3 100.64(5) 15 13_565 ?
O1 Cs1 O3 106.29(5) 9_564 2_665 ?
O1 Cs1 O3 116.26(5) 7_444 2_665 ?
O1 Cs1 O3 158.15(5) 8_654 2_665 ?
O2 Cs1 O3 124.28(6) . 2_665 ?
O2 Cs1 O3 47.57(5) 2_665 2_665 ?
O2 Cs1 O3 110.49(5) 3_565 2_665 ?
O3 Cs1 O3 113.08(4) 14_455 2_665 ?
O3 Cs1 O3 50.60(2) 15 2_665 ?
O3 Cs1 O3 50.60(2) 13_565 2_665 ?
O1 Cs1 O3 116.26(5) 9_564 . ?
O1 Cs1 O3 158.15(5) 7_444 . ?
O1 Cs1 O3 106.29(5) 8_654 . ?
O2 Cs1 O3 47.57(5) . . ?
O2 Cs1 O3 110.49(5) 2_665 . ?
O2 Cs1 O3 124.28(6) 3_565 . ?
O3 Cs1 O3 50.61(2) 14_455 . ?
O3 Cs1 O3 50.61(2) 15 . ?
O3 Cs1 O3 113.09(4) 13_565 . ?
O3 Cs1 O3 83.68(5) 2_665 . ?
O1 Cs1 O3 158.15(5) 9_564 3_565 ?
O1 Cs1 O3 106.29(5) 7_444 3_565 ?
O1 Cs1 O3 116.26(5) 8_654 3_565 ?
O2 Cs1 O3 110.49(5) . 3_565 ?
O2 Cs1 O3 124.28(6) 2_665 3_565 ?
O2 Cs1 O3 47.57(5) 3_565 3_565 ?
O3 Cs1 O3 50.60(2) 14_455 3_565 ?
O3 Cs1 O3 113.09(4) 15 3_565 ?
O3 Cs1 O3 50.61(2) 13_565 3_565 ?
O3 Cs1 O3 83.68(5) 2_665 3_565 ?
O3 Cs1 O3 83.67(5) . 3_565 ?
O3 I1 O2 101.44(11) . . ?
O3 I1 O1 94.51(10) . . ?
O2 I1 O1 96.49(10) . . ?
O3 I1 Cs1 64.90(7) . . ?
O2 I1 Cs1 49.03(8) . . ?
O1 I1 Cs1 128.82(7) . . ?
O3 I1 Cs1 76.39(7) . 4 ?
O2 I1 Cs1 133.47(8) . 4 ?
O1 I1 Cs1 38.97(7) . 4 ?
Cs1 I1 Cs1 138.903(7) . 4 ?
O1 Sn1 O1 95.89(9) . 12_655 ?
O1 Sn1 O1 84.11(9) . 3_675 ?
O1 Sn1 O1 180.00(13) 12_655 3_675 ?
O1 Sn1 O1 95.89(9) . 11_565 ?
O1 Sn1 O1 84.11(9) 12_655 11_565 ?
O1 Sn1 O1 95.89(9) 3_675 11_565 ?
O1 Sn1 O1 84.11(9) . 2_765 ?
O1 Sn1 O1 95.89(9) 12_655 2_765 ?
O1 Sn1 O1 84.11(9) 3_675 2_765 ?
O1 Sn1 O1 180 11_565 2_765 ?
O1 Sn1 O1 180 . 10_775 ?
O1 Sn1 O1 84.11(9) 12_655 10_775 ?
O1 Sn1 O1 95.89(9) 3_675 10_775 ?
O1 Sn1 O1 84.11(9) 11_565 10_775 ?
O1 Sn1 O1 95.89(9) 2_765 10_775 ?
O1 Sn1 Cs1 50.67(6) . 4 ?
O1 Sn1 Cs1 129.33(6) 12_655 4 ?
O1 Sn1 Cs1 50.67(6) 3_675 4 ?
O1 Sn1 Cs1 129.33(6) 11_565 4 ?
O1 Sn1 Cs1 50.67(6) 2_765 4 ?
O1 Sn1 Cs1 129.33(6) 10_775 4 ?
O1 Sn1 Cs1 129.33(6) . 16_664 ?
O1 Sn1 Cs1 50.67(6) 12_655 16_664 ?
O1 Sn1 Cs1 129.33(6) 3_675 16_664 ?
O1 Sn1 Cs1 50.67(6) 11_565 16_664 ?
O1 Sn1 Cs1 129.33(6) 2_765 16_664 ?
O1 Sn1 Cs1 50.67(6) 10_775 16_664 ?
Cs1 Sn1 Cs1 180 4 16_664 ?
I1 O1 Sn1 136.56(12) . . ?
I1 O1 Cs1 119.09(9) . 4 ?
Sn1 O1 Cs1 98.98(7) . 4 ?
I1 O2 Cs1 105.40(9) . . ?
I1 O3 Cs1 136.30(10) . 13_565 ?
I1 O3 Cs1 88.73(8) . . ?
Cs1 O3 Cs1 66.92(4) 13_565 . ?
####################################################################### 
# 
# 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_SnSn(IO3)6
_database_code_depnum_ccdc_archive 'CCDC 1041413'
_audit_update_record             
;
2014-12-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#

#                   CHEMICAL INFORMATION                                     #

#----------------------------------------------------------------------------#



_chemical_formula_moiety         'O18  Sn2  I6'

_chemical_formula_sum            'I6 O18 Sn2'

_chemical_formula_weight         1286.82



#----------------------------------------------------------------------------#

#                   UNIT CELL INFORMATION                                    #

#----------------------------------------------------------------------------#

loop_

_symmetry_equiv_pos_as_xyz


















'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'



_symmetry_cell_setting           trigonal

_symmetry_space_group_name_H-M   'R -3 :H'

_symmetry_space_group_name_Hall  '-R 3'

_symmetry_Int_Tables_number      148

_cell_length_a                   11.3779(10)

_cell_length_b                   11.3779(10)

_cell_length_c                   11.2743(2)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     1264.0(3)

_cell_formula_units_Z            3

_cell_measurement_temperature    298.0(2)



#----------------------------------------------------------------------------#

#                   CRYSTAL INFORMATION                                      #

#----------------------------------------------------------------------------#



_exptl_crystal_density_diffrn    5.072

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1686

_exptl_crystal_description       Cube

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.032

_exptl_crystal_size_mid          0.032

_exptl_crystal_size_min          0.031

_exptl_special_details           
;

 ?

;



#----------------------------------------------------------------------------#

#                   ABSORPTION CORRECTION                                    #

#----------------------------------------------------------------------------#



_exptl_absorpt_coefficient_mu    14.047

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.55

_exptl_absorpt_correction_T_max  0.65



#----------------------------------------------------------------------------#

#                   DATA COLLECTION                                          #

#----------------------------------------------------------------------------#



_diffrn_measurement_device_type  'Bruker SMART Breeze'

_diffrn_measurement_method       CCD

_diffrn_ambient_temperature      298.0(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_probe          x-ray

_diffrn_reflns_av_R_equivalents  0.0433

_diffrn_reflns_number            5743

_diffrn_reflns_limit_h_min       -14

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.745

_diffrn_reflns_theta_max         28.47

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_full 
1

_diffrn_measured_fraction_theta_max 
0.997

_diffrn_reflns_Laue_measured_fraction_full 
1

_diffrn_reflns_Laue_measured_fraction_max 
0.997

_diffrn_reflns_point_group_measured_fraction_full 
1

_diffrn_reflns_point_group_measured_fraction_max 
0.997

_reflns_number_total             714

_reflns_number_gt                627

_reflns_threshold_expression     'I > 2σ(I)'



#----------------------------------------------------------------------------#

#                   COMPUTER PROGRAMS USED                                   #

#----------------------------------------------------------------------------#



_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#

#                   STRUCTURE SOLUTION

#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap



#----------------------------------------------------------------------------#

#                   REFINEMENT INFORMATION                                   #

#----------------------------------------------------------------------------#

_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+66.0717P] where P=(Fo²+2Fc²)/3'

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         714

_refine_ls_number_parameters     43

_refine_ls_number_restraints     0

_refine_ls_number_constraints    0

_refine_ls_R_factor_all          0.034

_refine_ls_R_factor_gt           0.0279

_refine_ls_wR_factor_ref         0.0696

_refine_ls_wR_factor_gt          0.0677

_refine_ls_goodness_of_fit_ref   1.077

_refine_ls_restrained_S_all      1.077

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0

_refine_diff_density_max         1.822

_refine_diff_density_min         -3.368

_refine_diff_density_rms         0.299



#----------------------------------------------------------------------------#

#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #

#----------------------------------------------------------------------------#



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source





O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_disorder_assembly

_atom_site_disorder_group






I1 I 0.01665(5) 0.40395(5) 0.77760(4) 0.01333(17) Uani 1 d . .
Sn1 Sn 0.3333 0.6667 0.6667 0.0208(3) Uani 1 d . .
Sn2 Sn 0.3333 0.6667 1.0183(3) 0.0503(8) Uani 0.5 d . .
O1 O 0.1717(6) 0.5741(6) 0.7783(5) 0.0234(12) Uani 1 d . .
O2 O -0.0505(6) 0.4292(6) 0.6409(5) 0.0238(12) Uani 1 d . .
O3 O -0.0696(6) 0.4502(6) 0.8840(5) 0.0210(12) Uani 1 d . .








#----------------------------------------------------------------------------#

#                   MOLECULAR GEOMETRY                                       #

#----------------------------------------------------------------------------#



_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag









I1 O3 1.787(5) . ?
I1 O2 1.806(5) . ?
I1 O1 1.856(6) . ?
Sn1 O1 2.034(6) 15_556 ?
Sn1 O1 2.034(6) 13_566 ?
Sn1 O1 2.034(6) . ?
Sn1 O1 2.035(6) 3_565 ?
Sn1 O1 2.035(6) 2_665 ?
Sn1 O1 2.035(6) 14_456 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag



















O3 I1 O2 100.8(3) . . ?
O3 I1 O1 93.7(3) . . ?
O2 I1 O1 95.5(3) . . ?
O1 Sn1 O1 85.7(2) 15_556 13_566 ?
O1 Sn1 O1 94.3(2) 15_556 . ?
O1 Sn1 O1 180 13_566 . ?
O1 Sn1 O1 180.0(2) 15_556 3_565 ?
O1 Sn1 O1 94.3(2) 13_566 3_565 ?
O1 Sn1 O1 85.7(2) . 3_565 ?
O1 Sn1 O1 94.3(2) 15_556 2_665 ?
O1 Sn1 O1 94.3(2) 13_566 2_665 ?
O1 Sn1 O1 85.7(2) . 2_665 ?
O1 Sn1 O1 85.7(2) 3_565 2_665 ?
O1 Sn1 O1 85.7(2) 15_556 14_456 ?
O1 Sn1 O1 85.7(2) 13_566 14_456 ?
O1 Sn1 O1 94.3(2) . 14_456 ?
O1 Sn1 O1 94.3(2) 3_565 14_456 ?
O1 Sn1 O1 180 2_665 14_456 ?
I1 O1 Sn1 132.8(3) . . ?



#===END





