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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_LiMg(IO3)3
_database_code_depnum_ccdc_archive 'CCDC 1951165'
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I6 Li2 Mg2 O18'
_chemical_formula_weight         1111.90

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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   9.41390(10)
_cell_length_b                   9.41390(10)
_cell_length_c                   5.18070(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     397.611(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4723
_cell_measurement_theta_min      3.8830
_cell_measurement_theta_max      46.4400

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.644
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0300
_exptl_absorpt_coefficient_mu    11.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4904
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.498
_diffrn_reflns_theta_max         30.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             810
_reflns_number_gt                785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+0.1772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         810
_refine_ls_number_parameters     43
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0298
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0000 0.0000 0.046(2) 0.008(2) Uani 1 3 d S T P . .
Mg1 Mg -0.3333 0.3333 0.0077(4) 0.0092(5) Uani 1 3 d S T P . .
I1 I -0.34292(2) -0.02320(2) -0.06502(19) 0.00666(8) Uani 1 1 d . . . . .
O1 O -0.1428(3) 0.0498(4) -0.2015(5) 0.0105(6) Uani 1 1 d . . . . .
O2 O -0.4564(4) -0.1990(3) -0.2728(5) 0.0122(6) Uani 1 1 d . . . . .
O3 O -0.3898(4) 0.1232(3) -0.2135(6) 0.0113(5) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Li1 0.007(3) 0.007(3) 0.009(5) 0.000 0.000 0.0037(15)
Mg1 0.0083(6) 0.0083(6) 0.0111(11) 0.000 0.000 0.0042(3)
I1 0.00675(10) 0.00680(10) 0.00688(11) -0.0005(4) -0.00022(19) 0.00373(7)
O1 0.0057(12) 0.0114(13) 0.0130(14) -0.0017(10) 0.0020(10) 0.0031(11)
O2 0.0086(12) 0.0092(13) 0.0164(16) -0.0052(10) -0.0030(10) 0.0026(11)
O3 0.0133(13) 0.0096(13) 0.0146(12) -0.0009(11) -0.0031(11) 0.0084(11)

_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
Li1 O1 2.075(8) . ?
Li1 O1 2.075(8) 3 ?
Li1 O1 2.075(8) 2 ?
Li1 O1 2.088(8) 4 ?
Li1 O1 2.088(8) 6 ?
Li1 O1 2.088(8) 5 ?
Li1 Li1 2.59035(4) 4_554 ?
Li1 Li1 2.59035(5) 4 ?
Li1 I1 3.178(2) . ?
Li1 I1 3.178(2) 3 ?
Li1 I1 3.178(2) 2 ?
Mg1 O2 2.076(3) 5 ?
Mg1 O2 2.076(3) 6_565 ?
Mg1 O2 2.076(3) 4_455 ?
Mg1 O3 2.111(3) 2_565 ?
Mg1 O3 2.111(3) 3_455 ?
Mg1 O3 2.111(3) . ?
Mg1 I1 3.3336(3) . ?
Mg1 I1 3.3336(3) 2_565 ?
Mg1 I1 3.3336(3) 3_455 ?
I1 O1 1.797(3) . ?
I1 O2 1.809(3) . ?
I1 O3 1.815(3) . ?
O1 Li1 2.088(8) 4_554 ?
O2 Mg1 2.076(3) 4_454 ?

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 Li1 O1 85.7(4) . 3 ?
O1 Li1 O1 85.7(4) . 2 ?
O1 Li1 O1 85.7(4) 3 2 ?
O1 Li1 O1 179.5(5) . 4 ?
O1 Li1 O1 94.63(7) 3 4 ?
O1 Li1 O1 94.63(7) 2 4 ?
O1 Li1 O1 94.62(7) . 6 ?
O1 Li1 O1 179.5(5) 3 6 ?
O1 Li1 O1 94.63(7) 2 6 ?
O1 Li1 O1 85.0(4) 4 6 ?
O1 Li1 O1 94.63(7) . 5 ?
O1 Li1 O1 94.63(7) 3 5 ?
O1 Li1 O1 179.5(5) 2 5 ?
O1 Li1 O1 85.0(4) 4 5 ?
O1 Li1 O1 85.0(4) 6 5 ?
O1 Li1 Li1 51.8(3) . 4_554 ?
O1 Li1 Li1 51.8(3) 3 4_554 ?
O1 Li1 Li1 51.8(3) 2 4_554 ?
O1 Li1 Li1 128.7(3) 4 4_554 ?
O1 Li1 Li1 128.7(3) 6 4_554 ?
O1 Li1 Li1 128.7(3) 5 4_554 ?
O1 Li1 Li1 128.2(3) . 4 ?
O1 Li1 Li1 128.2(3) 3 4 ?
O1 Li1 Li1 128.2(3) 2 4 ?
O1 Li1 Li1 51.3(3) 4 4 ?
O1 Li1 Li1 51.3(3) 6 4 ?
O1 Li1 Li1 51.3(3) 5 4 ?
Li1 Li1 Li1 180.0 4_554 4 ?
O1 Li1 I1 32.07(8) . . ?
O1 Li1 I1 117.4(3) 3 . ?
O1 Li1 I1 92.8(2) 2 . ?
O1 Li1 I1 147.5(4) 4 . ?
O1 Li1 I1 62.89(8) 6 . ?
O1 Li1 I1 87.29(10) 5 . ?
Li1 Li1 I1 79.5(2) 4_554 . ?
Li1 Li1 I1 100.5(2) 4 . ?
O1 Li1 I1 92.8(2) . 3 ?
O1 Li1 I1 32.07(8) 3 3 ?
O1 Li1 I1 117.4(3) 2 3 ?
O1 Li1 I1 87.29(10) 4 3 ?
O1 Li1 I1 147.5(4) 6 3 ?
O1 Li1 I1 62.89(8) 5 3 ?
Li1 Li1 I1 79.5(2) 4_554 3 ?
Li1 Li1 I1 100.5(2) 4 3 ?
I1 Li1 I1 116.78(12) . 3 ?
O1 Li1 I1 117.4(3) . 2 ?
O1 Li1 I1 92.8(2) 3 2 ?
O1 Li1 I1 32.07(8) 2 2 ?
O1 Li1 I1 62.89(8) 4 2 ?
O1 Li1 I1 87.29(10) 6 2 ?
O1 Li1 I1 147.5(4) 5 2 ?
Li1 Li1 I1 79.5(2) 4_554 2 ?
Li1 Li1 I1 100.5(2) 4 2 ?
I1 Li1 I1 116.78(12) . 2 ?
I1 Li1 I1 116.78(12) 3 2 ?
O2 Mg1 O2 92.85(12) 5 6_565 ?
O2 Mg1 O2 92.85(12) 5 4_455 ?
O2 Mg1 O2 92.85(12) 6_565 4_455 ?
O2 Mg1 O3 90.57(10) 5 2_565 ?
O2 Mg1 O3 83.45(10) 6_565 2_565 ?
O2 Mg1 O3 175.08(10) 4_455 2_565 ?
O2 Mg1 O3 175.08(10) 5 3_455 ?
O2 Mg1 O3 90.57(10) 6_565 3_455 ?
O2 Mg1 O3 83.45(10) 4_455 3_455 ?
O3 Mg1 O3 93.33(13) 2_565 3_455 ?
O2 Mg1 O3 83.45(10) 5 . ?
O2 Mg1 O3 175.09(10) 6_565 . ?
O2 Mg1 O3 90.57(10) 4_455 . ?
O3 Mg1 O3 93.33(13) 2_565 . ?
O3 Mg1 O3 93.33(13) 3_455 . ?
O2 Mg1 I1 55.21(8) 5 . ?
O2 Mg1 I1 147.69(11) 6_565 . ?
O2 Mg1 I1 84.91(8) 4_455 . ?
O3 Mg1 I1 99.95(8) 2_565 . ?
O3 Mg1 I1 121.01(10) 3_455 . ?
O3 Mg1 I1 29.30(8) . . ?
O2 Mg1 I1 84.91(8) 5 2_565 ?
O2 Mg1 I1 55.21(8) 6_565 2_565 ?
O2 Mg1 I1 147.69(11) 4_455 2_565 ?
O3 Mg1 I1 29.30(8) 2_565 2_565 ?
O3 Mg1 I1 99.95(8) 3_455 2_565 ?
O3 Mg1 I1 121.01(10) . 2_565 ?
I1 Mg1 I1 118.739(15) . 2_565 ?
O2 Mg1 I1 147.69(11) 5 3_455 ?
O2 Mg1 I1 84.91(8) 6_565 3_455 ?
O2 Mg1 I1 55.21(8) 4_455 3_455 ?
O3 Mg1 I1 121.01(10) 2_565 3_455 ?
O3 Mg1 I1 29.30(8) 3_455 3_455 ?
O3 Mg1 I1 99.95(8) . 3_455 ?
I1 Mg1 I1 118.740(15) . 3_455 ?
I1 Mg1 I1 118.739(15) 2_565 3_455 ?
O1 I1 O2 98.18(13) . . ?
O1 I1 O3 98.61(13) . . ?
O2 I1 O3 100.73(14) . . ?
O1 I1 Li1 37.8(2) . . ?
O2 I1 Li1 106.60(15) . . ?
O3 I1 Li1 130.49(12) . . ?
O1 I1 Mg1 99.45(10) . . ?
O2 I1 Mg1 134.04(10) . . ?
O3 I1 Mg1 34.70(10) . . ?
Li1 I1 Mg1 113.27(4) . . ?
I1 O1 Li1 110.1(3) . . ?
I1 O1 Li1 146.09(18) . 4_554 ?
Li1 O1 Li1 76.95(9) . 4_554 ?
I1 O2 Mg1 146.14(17) . 4_454 ?
I1 O3 Mg1 116.00(16) . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.120

_shelx_res_file                  
;

    a.res created by SHELXL-2014/7

TITL LiMg(IO3)3 in P6(3)
CELL 0.71073   9.4139   9.4139   5.1807  90.000  90.000 120.000
ZERR    1.00   0.0001   0.0001   0.0001   0.000   0.000   0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 0.5+Z
SYMM Y, -X+Y, 0.5+Z
SYMM X-Y, X, 0.5+Z
SFAC LI O MG I
UNIT 2 18 2 6
omit -3   6  -3
omit     0   3   1
L.S. 20
BOND
FMAP 2
PLAN 5
acta
WGHT    0.016300    0.177200
FVAR       0.35902
LI1   1    0.000000    0.000000    0.046408    10.33333    0.00746    0.00746 =
         0.00882    0.00000    0.00000    0.00373
MG1   3   -0.333333    0.333333    0.007731    10.33333    0.00832    0.00832 =
         0.01107    0.00000    0.00000    0.00416
I1    4   -0.342916   -0.023199   -0.065021    11.00000    0.00675    0.00680 =
         0.00688   -0.00051   -0.00022    0.00373
O1    2   -0.142765    0.049782   -0.201504    11.00000    0.00571    0.01136 =
         0.01299   -0.00171    0.00200    0.00308
O2    2   -0.456359   -0.199030   -0.272759    11.00000    0.00859    0.00918 =
         0.01641   -0.00525   -0.00301    0.00259
O3    2   -0.389835    0.123189   -0.213487    11.00000    0.01332    0.00957 =
         0.01463   -0.00089   -0.00310    0.00836

HKLF 4

REM  LiMg(IO3)3 in P6(3)
REM R1 =  0.0127 for     785 Fo > 4sig(Fo)  and  0.0133 for all     810 data
REM     43 parameters refined using      1 restraints

END

WGHT      0.0163      0.1771

REM Highest difference peak  0.552,  deepest hole -0.510,  1-sigma level  0.120
Q1    1  -0.1035  0.0489 -0.0669  11.00000  0.05    0.47
Q2    1  -0.3333  0.3333 -0.3125  10.33333  0.05    0.42
Q3    1  -0.3333  0.3333  0.1605  10.33333  0.05    0.42
Q4    1  -0.5357 -0.3575 -0.0642  11.00000  0.05    0.42
Q5    1  -0.3376  0.0973 -0.4457  11.00000  0.05    0.41
;
_shelx_res_checksum              64219
