# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014



data_BaZr(IO3)6

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

#                   CHEMICAL INFORMATION                                     #

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



_chemical_name_systematic        
;

 ?

;

_chemical_formula_sum            'Ba I6 O18 Zr'

_chemical_formula_weight         1277.95



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

#                   UNIT CELL INFORMATION                                    #

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



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1

_cell_length_a                   7.7497(3)

_cell_length_b                   7.7663(3)

_cell_length_c                   14.7514(6)

_cell_angle_alpha                91.129(3)

_cell_angle_beta                 102.966(3)

_cell_angle_gamma                90.850(3)

_cell_volume                     864.86(6)

_cell_formula_units_Z            2

_cell_measurement_temperature    298.0(2)



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

#                   CRYSTAL INFORMATION                                      #

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



_exptl_crystal_density_diffrn    4.907

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1116

_exptl_crystal_description       Block

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.043

_exptl_crystal_size_mid          0.033

_exptl_crystal_size_min          0.027

_exptl_special_details           
;

 ?

;



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

#                   ABSORPTION CORRECTION                                    #

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



_exptl_absorpt_coefficient_mu    13.663

_exptl_absorpt_correction_type   EMPIRICAL

_exptl_absorpt_process_details   
; 

 SADABS(Blessing, 1995) 

;

_exptl_absorpt_correction_T_min  0.58

_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_monochromator  graphite

_diffrn_reflns_av_R_equivalents  0.1074

_diffrn_reflns_av_unetI/netI     0.1361

_diffrn_reflns_number            16642

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -9

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         1.42

_diffrn_reflns_theta_max         28.3

_diffrn_reflns_theta_full        28.3

_diffrn_measured_fraction_theta_full 
0.991

_diffrn_measured_fraction_theta_max 
0.991

_reflns_number_total             4274

_reflns_number_gt                2612

_reflns_threshold_expression     >2sĬ)



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

#                   COMPUTER PROGRAMS USED                                   #

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



_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'



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

#                   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     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.3982P] 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       0.00065(4)

_refine_ls_number_reflns         4274

_refine_ls_number_parameters     236

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0907

_refine_ls_R_factor_gt           0.0421

_refine_ls_wR_factor_ref         0.0617

_refine_ls_wR_factor_gt          0.0473

_refine_ls_goodness_of_fit_ref   0.838

_refine_ls_restrained_S_all      0.838

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0

_refine_diff_density_max         1.892

_refine_diff_density_min         -1.986

_refine_diff_density_rms         0.399



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

#                   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'
Zr Zr -2.9673 0.5597 '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'
Ba Ba -0.3244 2.2819 '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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


























Ba1 Ba 0.18828(9) 0.54922(9) 0.89593(5) 0.01329(18) Uani 1 1 d . . .
I1 I -0.15200(10) 0.39385(10) 0.65609(5) 0.01211(18) Uani 1 1 d . . .
I2 I 0.22130(10) 0.74092(10) 0.63113(5) 0.01334(19) Uani 1 1 d . . .
I3 I 0.66668(9) 0.65412(10) 0.84871(5) 0.01092(18) Uani 1 1 d . . .
I4 I 0.45991(10) 0.83712(10) 1.08012(5) 0.01140(18) Uani 1 1 d . . .
I5 I 0.03665(10) 1.03179(10) 0.84554(5) 0.01308(19) Uani 1 1 d . . .
I6 I 0.69360(10) 0.75853(10) 1.48008(5) 0.01304(19) Uani 1 1 d . . .
Zr1 Zr 0.38378(14) 0.99141(14) 1.31082(7) 0.0098(3) Uani 1 1 d . . .
O1 O -0.1180(10) 0.4453(10) 0.7776(5) 0.0162(19) Uani 1 1 d . . .
O2 O -0.3582(10) 0.2663(9) 0.6401(5) 0.0137(19) Uani 1 1 d . . .
O3 O -0.2505(12) 0.5961(10) 0.6196(5) 0.031(2) Uani 1 1 d . . .
O4 O 0.1818(10) 0.5555(10) 0.6928(5) 0.021(2) Uani 1 1 d . . .
O5 O 0.2820(10) 0.6423(11) 0.5333(5) 0.029(2) Uani 1 1 d . . .
O6 O 0.4478(9) 0.7947(10) 0.6992(5) 0.0165(19) Uani 1 1 d . . .
O7 O 0.5222(10) 0.7720(10) 0.9086(5) 0.0161(19) Uani 1 1 d . . .
O8 O 0.7597(9) 0.8390(9) 0.7968(5) 0.0122(18) Uani 1 1 d . . .
O9 O 0.8568(9) 0.6255(10) 0.9428(5) 0.0153(19) Uani 1 1 d . . .
O10 O 0.4765(9) 0.6059(9) 1.0789(5) 0.0136(18) Uani 1 1 d . . .
O11 O 0.2318(10) 0.8551(11) 1.0203(5) 0.024(2) Uani 1 1 d . . .
O12 O 0.4405(10) 0.8586(10) 1.2003(5) 0.020(2) Uani 1 1 d . . .
O13 O 0.1541(11) 0.8580(10) 0.8072(5) 0.024(2) Uani 1 1 d . . .
O14 O -0.1006(9) 1.0880(10) 0.7317(5) 0.0171(19) Uani 1 1 d . . .
O15 O 0.1976(10) 1.2037(10) 0.8531(5) 0.021(2) Uani 1 1 d . . .
O16 O 0.6389(9) 0.9239(9) 1.3903(5) 0.0142(19) Uani 1 1 d . . .
O17 O 0.9228(10) 0.7556(11) 1.4864(5) 0.022(2) Uani 1 1 d . . .
O18 O 0.3183(10) 1.0831(10) 1.4293(5) 0.0162(19) Uani 1 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
















































Ba1 O1 2.713(7) . ?
Ba1 O13 2.742(8) . ?
Ba1 O15 2.751(8) 1_545 ?
Ba1 O10 2.831(7) 2_667 ?
Ba1 O9 2.848(7) 2_667 ?
Ba1 O9 2.873(8) 1_455 ?
Ba1 O11 2.942(8) . ?
Ba1 O4 2.987(8) . ?
Ba1 O7 3.060(8) . ?
Ba1 O10 3.112(6) . ?
Ba1 I4 3.7240(10) . ?
Ba1 I5 3.9784(10) . ?
I1 O1 1.789(7) . ?
I1 O3 1.796(8) . ?
I1 O2 1.834(7) . ?
I2 O4 1.777(8) . ?
I2 O5 1.779(8) . ?
I2 O6 1.853(7) . ?
I3 O9 1.803(7) . ?
I3 O7 1.820(7) . ?
I3 O8 1.851(7) . ?
I4 O11 1.799(7) . ?
I4 O10 1.803(7) . ?
I4 O12 1.817(7) . ?
I5 O13 1.791(8) . ?
I5 O15 1.798(8) . ?
I5 O14 1.839(7) . ?
I6 O17 1.758(8) . ?
I6 O18 1.817(7) 2_678 ?
I6 O16 1.848(7) . ?
I6 O3 2.395(7) 1_656 ?
Zr1 O18 2.045(7) . ?
Zr1 O12 2.045(7) . ?
Zr1 O6 2.125(8) 2_677 ?
Zr1 O16 2.139(7) . ?
Zr1 O2 2.163(7) 2_567 ?
Zr1 O8 2.197(7) 2_677 ?
Zr1 O14 2.218(7) 2_577 ?
O2 Zr1 2.163(7) 2_567 ?
O3 I6 2.395(7) 1_454 ?
O6 Zr1 2.125(8) 2_677 ?
O8 Zr1 2.197(7) 2_677 ?
O9 Ba1 2.848(7) 2_667 ?
O9 Ba1 2.873(8) 1_655 ?
O10 Ba1 2.831(7) 2_667 ?
O14 Zr1 2.218(7) 2_577 ?
O15 Ba1 2.751(8) 1_565 ?
O18 I6 1.817(7) 2_678 ?



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 Ba1 O13 87.5(2) . . ?
O1 Ba1 O15 69.7(2) . 1_545 ?
O13 Ba1 O15 139.0(2) . 1_545 ?
O1 Ba1 O10 127.5(2) . 2_667 ?
O13 Ba1 O10 116.2(2) . 2_667 ?
O15 Ba1 O10 62.0(2) 1_545 2_667 ?
O1 Ba1 O9 98.6(2) . 2_667 ?
O13 Ba1 O9 144.7(2) . 2_667 ?
O15 Ba1 O9 74.3(2) 1_545 2_667 ?
O10 Ba1 O9 87.4(2) 2_667 2_667 ?
O1 Ba1 O9 60.8(2) . 1_455 ?
O13 Ba1 O9 85.9(2) . 1_455 ?
O15 Ba1 O9 109.6(2) 1_545 1_455 ?
O10 Ba1 O9 155.1(2) 2_667 1_455 ?
O9 Ba1 O9 67.7(2) 2_667 1_455 ?
O1 Ba1 O11 125.3(2) . . ?
O13 Ba1 O11 65.2(2) . . ?
O15 Ba1 O11 155.4(2) 1_545 . ?
O10 Ba1 O11 107.2(2) 2_667 . ?
O9 Ba1 O11 83.5(2) 2_667 . ?
O9 Ba1 O11 70.3(2) 1_455 . ?
O1 Ba1 O4 63.2(2) . . ?
O13 Ba1 O4 60.7(2) . . ?
O15 Ba1 O4 78.5(2) 1_545 . ?
O10 Ba1 O4 87.5(2) 2_667 . ?
O9 Ba1 O4 151.4(2) 2_667 . ?
O9 Ba1 O4 114.8(2) 1_455 . ?
O11 Ba1 O4 124.8(2) . . ?
O1 Ba1 O7 142.6(2) . . ?
O13 Ba1 O7 62.0(2) . . ?
O15 Ba1 O7 119.0(2) 1_545 . ?
O10 Ba1 O7 59.8(2) 2_667 . ?
O9 Ba1 O7 118.75(19) 2_667 . ?
O9 Ba1 O7 131.0(2) 1_455 . ?
O11 Ba1 O7 63.1(2) . . ?
O4 Ba1 O7 82.20(19) . . ?
O1 Ba1 O10 160.4(2) . . ?
O13 Ba1 O10 106.7(2) . . ?
O15 Ba1 O10 105.0(2) 1_545 . ?
O10 Ba1 O10 58.5(2) 2_667 . ?
O9 Ba1 O10 62.0(2) 2_667 . ?
O9 Ba1 O10 105.86(19) 1_455 . ?
O11 Ba1 O10 53.8(2) . . ?
O4 Ba1 O10 135.4(2) . . ?
O7 Ba1 O10 56.79(18) . . ?
O1 Ba1 I4 153.57(16) . . ?
O13 Ba1 I4 79.34(15) . . ?
O15 Ba1 I4 133.56(15) 1_545 . ?
O10 Ba1 I4 78.92(14) 2_667 . ?
O9 Ba1 I4 80.20(14) 2_667 . ?
O9 Ba1 I4 95.14(14) 1_455 . ?
O11 Ba1 I4 28.32(14) . . ?
O4 Ba1 I4 126.15(14) . . ?
O7 Ba1 I4 46.00(13) . . ?
O10 Ba1 I4 28.84(14) . . ?
O1 Ba1 I5 87.65(16) . . ?
O13 Ba1 I5 22.63(17) . . ?
O15 Ba1 I5 154.42(16) 1_545 . ?
O10 Ba1 I5 131.90(15) 2_667 . ?
O9 Ba1 I5 122.42(15) 2_667 . ?
O9 Ba1 I5 66.32(15) 1_455 . ?
O11 Ba1 I5 49.46(15) . . ?
O4 Ba1 I5 80.81(15) . . ?
O7 Ba1 I5 72.38(14) . . ?
O10 Ba1 I5 100.27(14) . . ?
I4 Ba1 I5 71.471(19) . . ?
O1 I1 O3 94.5(4) . . ?
O1 I1 O2 99.3(3) . . ?
O3 I1 O2 97.3(4) . . ?
O4 I2 O5 100.4(4) . . ?
O4 I2 O6 97.9(3) . . ?
O5 I2 O6 97.6(3) . . ?
O9 I3 O7 100.8(3) . . ?
O9 I3 O8 96.2(3) . . ?
O7 I3 O8 98.5(3) . . ?
O9 I3 Ba1 117.8(2) . . ?
O7 I3 Ba1 47.0(2) . . ?
O8 I3 Ba1 133.2(2) . . ?
O11 I4 O10 99.3(3) . . ?
O11 I4 O12 100.5(4) . . ?
O10 I4 O12 96.0(3) . . ?
O11 I4 Ba1 50.9(3) . . ?
O10 I4 Ba1 56.4(2) . . ?
O12 I4 Ba1 126.7(3) . . ?
O13 I5 O15 100.2(4) . . ?
O13 I5 O14 98.1(3) . . ?
O15 I5 O14 96.6(3) . . ?
O13 I5 Ba1 36.1(3) . . ?
O15 I5 Ba1 120.7(2) . . ?
O14 I5 Ba1 120.5(2) . . ?
O17 I6 O18 101.4(4) . 2_678 ?
O17 I6 O16 97.2(4) . . ?
O18 I6 O16 90.8(3) 2_678 . ?
O17 I6 O3 87.3(3) . 1_656 ?
O18 I6 O3 76.1(3) 2_678 1_656 ?
O16 I6 O3 166.7(3) . 1_656 ?
O18 Zr1 O12 170.1(3) . . ?
O18 Zr1 O6 94.3(3) . 2_677 ?
O12 Zr1 O6 94.6(3) . 2_677 ?
O18 Zr1 O16 89.9(3) . . ?
O12 Zr1 O16 88.1(3) . . ?
O6 Zr1 O16 74.9(3) 2_677 . ?
O18 Zr1 O2 88.1(3) . 2_567 ?
O12 Zr1 O2 82.0(3) . 2_567 ?
O6 Zr1 O2 147.9(3) 2_677 2_567 ?
O16 Zr1 O2 73.1(3) . 2_567 ?
O18 Zr1 O8 103.1(3) . 2_677 ?
O12 Zr1 O8 83.9(3) . 2_677 ?
O6 Zr1 O8 71.8(3) 2_677 2_677 ?
O16 Zr1 O8 145.0(3) . 2_677 ?
O2 Zr1 O8 138.6(3) 2_567 2_677 ?
O18 Zr1 O14 84.7(3) . 2_577 ?
O12 Zr1 O14 91.4(3) . 2_577 ?
O6 Zr1 O14 139.8(3) 2_677 2_577 ?
O16 Zr1 O14 145.1(3) . 2_577 ?
O2 Zr1 O14 72.3(3) 2_567 2_577 ?
O8 Zr1 O14 69.4(3) 2_677 2_577 ?
I1 O1 Ba1 127.6(4) . . ?
I1 O2 Zr1 126.0(4) . 2_567 ?
I1 O3 I6 136.4(5) . 1_454 ?
I2 O4 Ba1 125.3(3) . . ?
I2 O6 Zr1 129.8(4) . 2_677 ?
I3 O7 Ba1 107.3(3) . . ?
I3 O8 Zr1 127.0(3) . 2_677 ?
I3 O9 Ba1 119.0(3) . 2_667 ?
I3 O9 Ba1 117.9(3) . 1_655 ?
Ba1 O9 Ba1 112.3(2) 2_667 1_655 ?
I4 O10 Ba1 120.3(3) . 2_667 ?
I4 O10 Ba1 94.8(3) . . ?
Ba1 O10 Ba1 121.5(2) 2_667 . ?
I4 O11 Ba1 100.8(3) . . ?
I4 O12 Zr1 153.3(4) . . ?
I5 O13 Ba1 121.3(4) . . ?
I5 O14 Zr1 121.5(4) . 2_577 ?
I5 O15 Ba1 132.1(4) . 1_565 ?
I6 O16 Zr1 128.3(4) . . ?
I6 O18 Zr1 156.1(4) 2_678 . ?



#===END





_database_code_depnum_ccdc_archive 'CCDC 979357'
