#------------------------------------------------------------------------------
#$Date: 2021-03-11 07:33:54 +0200 (Thu, 11 Mar 2021) $
#$Revision: 262990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242392
loop_
_publ_author_name
'Liu, Kaitong'
'Han, Jian'
'Huang, Junben'
'Wei, Zhonglei'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 SrTi(IO3)6·2H2O and SrSn(IO3)6: distinct arrangements of lone pair
 electrons leading to large birefringences
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              10309
_journal_page_last               10315
_journal_paper_doi               10.1039/D0RA10726C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'H4 I6 O20 Sr Ti'
_chemical_formula_weight         1220.95
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.3720(11)
_cell_length_b                   11.3720(11)
_cell_length_c                   12.5321(19)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.63
_cell_volume                     1403.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_min         2.630
_exptl_absorpt_coefficient_mu    13.272
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   face-index
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00224(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         704
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0123P)²+2.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                647
_reflns_number_total             704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10726c2.cif
_cod_data_source_block           11
_cod_database_code               7242392
_shelx_shelxl_version_number     2016/6
_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+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'
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
Sr1 Sr 0.000000 0.000000 1.000000 0.0146(2) Uani 1 6 d S T P . .
Ti1 Ti 0.666667 0.333333 0.833333 0.0099(4) Uani 1 6 d S T P . .
I1 I 0.37235(2) 0.05218(3) 0.96147(2) 0.01205(11) Uani 1 1 d . . . . .
O2 O 0.5194(3) 0.2177(3) 0.9255(3) 0.0201(7) Uani 1 1 d . . . . .
O3 O 0.2702(3) 0.1249(3) 0.9982(3) 0.0219(7) Uani 1 1 d . . . . .
O4 O 0.4364(3) 0.0364(3) 1.0885(3) 0.0223(7) Uani 1 1 d . . . . .
O1 O 0.000000 0.000000 0.8059(6) 0.093(3) Uani 1 3 d DS T P . .
H1 H 0.049870 -0.027739 0.783876 0.112 Uiso 0.6667 1 d DR U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Sr1 O1 180.0 . 10_557 ?
O1 Sr1 O3 90.49(7) . 12_557 ?
O1 Sr1 O3 89.51(7) 10_557 12_557 ?
O1 Sr1 O3 89.51(7) . 3 ?
O1 Sr1 O3 90.49(7) 10_557 3 ?
O3 Sr1 O3 180.00(14) 12_557 3 ?
O1 Sr1 O3 90.49(7) . 10_557 ?
O1 Sr1 O3 89.51(7) 10_557 10_557 ?
O3 Sr1 O3 119.993(2) 12_557 10_557 ?
O3 Sr1 O3 60.007(3) 3 10_557 ?
O1 Sr1 O3 90.49(7) . 11_557 ?
O1 Sr1 O3 89.51(7) 10_557 11_557 ?
O3 Sr1 O3 119.993(3) 12_557 11_557 ?
O3 Sr1 O3 60.007(3) 3 11_557 ?
O3 Sr1 O3 119.993(3) 10_557 11_557 ?
O1 Sr1 O3 89.51(7) . 2 ?
O1 Sr1 O3 90.49(7) 10_557 2 ?
O3 Sr1 O3 60.007(3) 12_557 2 ?
O3 Sr1 O3 119.993(3) 3 2 ?
O3 Sr1 O3 60.007(3) 10_557 2 ?
O3 Sr1 O3 180.00(14) 11_557 2 ?
O1 Sr1 O3 89.51(7) . . ?
O1 Sr1 O3 90.49(7) 10_557 . ?
O3 Sr1 O3 60.007(3) 12_557 . ?
O3 Sr1 O3 119.993(2) 3 . ?
O3 Sr1 O3 180.0 10_557 . ?
O3 Sr1 O3 60.007(3) 11_557 . ?
O3 Sr1 O3 119.993(3) 2 . ?
O1 Sr1 H1 16.0 . . ?
O1 Sr1 H1 164.0 10_557 . ?
O3 Sr1 H1 95.4 12_557 . ?
O3 Sr1 H1 84.6 3 . ?
O3 Sr1 H1 101.1 10_557 . ?
O3 Sr1 H1 74.9 11_557 . ?
O3 Sr1 H1 105.1 2 . ?
O3 Sr1 H1 78.9 . . ?
O1 Sr1 H1 16(3) . 2 ?
O1 Sr1 H1 164(3) 10_557 2 ?
O3 Sr1 H1 75(2) 12_557 2 ?
O3 Sr1 H1 105(2) 3 2 ?
O3 Sr1 H1 95.4(8) 10_557 2 ?
O3 Sr1 H1 101(3) 11_557 2 ?
O3 Sr1 H1 79(3) 2 2 ?
O3 Sr1 H1 84.6(8) . 2 ?
H1 Sr1 H1 27.6 . 2 ?
O1 Sr1 H1 16(3) . 3 ?
O1 Sr1 H1 164(3) 10_557 3 ?
O3 Sr1 H1 101.1(6) 12_557 3 ?
O3 Sr1 H1 78.9(6) 3 3 ?
O3 Sr1 H1 75(3) 10_557 3 ?
O3 Sr1 H1 95(2) 11_557 3 ?
O3 Sr1 H1 85(2) 2 3 ?
O3 Sr1 H1 105(3) . 3 ?
H1 Sr1 H1 27.6 . 3 ?
H1 Sr1 H1 27.6 2 3 ?
O2 Ti1 O2 180.0 17_556 2_655 ?
O2 Ti1 O2 92.64(14) 17_556 . ?
O2 Ti1 O2 87.36(14) 2_655 . ?
O2 Ti1 O2 87.37(14) 17_556 16_656 ?
O2 Ti1 O2 92.63(14) 2_655 16_656 ?
O2 Ti1 O2 180.00(15) . 16_656 ?
O2 Ti1 O2 92.64(14) 17_556 3_665 ?
O2 Ti1 O2 87.36(14) 2_655 3_665 ?
O2 Ti1 O2 87.36(14) . 3_665 ?
O2 Ti1 O2 92.64(14) 16_656 3_665 ?
O2 Ti1 O2 87.36(14) 17_556 18_546 ?
O2 Ti1 O2 92.63(14) 2_655 18_546 ?
O2 Ti1 O2 92.64(14) . 18_546 ?
O2 Ti1 O2 87.36(14) 16_656 18_546 ?
O2 Ti1 O2 180.0 3_665 18_546 ?
O3 I1 O4 101.98(15) . . ?
O3 I1 O2 93.30(13) . . ?
O4 I1 O2 96.48(14) . . ?
I1 O2 Ti1 152.17(18) . . ?
I1 O3 Sr1 126.71(13) . . ?
Sr1 O1 H1 109.6 . . ?
Sr1 O1 H1 110(3) . 2 ?
H1 O1 H1 109.4 . 2 ?
Sr1 O1 H1 110(3) . 3 ?
H1 O1 H1 109.4 . 3 ?
H1 O1 H1 109.4 2 3 ?
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
Sr1 O1 2.433(8) . ?
Sr1 O1 2.433(8) 10_557 ?
Sr1 O3 2.664(3) 12_557 ?
Sr1 O3 2.664(3) 3 ?
Sr1 O3 2.664(3) 10_557 ?
Sr1 O3 2.664(3) 11_557 ?
Sr1 O3 2.664(3) 2 ?
Sr1 O3 2.664(3) . ?
Sr1 H1 2.8171 . ?
Sr1 H1 2.82(4) 2 ?
Sr1 H1 2.82(4) 3 ?
Ti1 O2 1.915(3) 17_556 ?
Ti1 O2 1.915(3) 2_655 ?
Ti1 O2 1.915(3) . ?
Ti1 O2 1.915(3) 16_656 ?
Ti1 O2 1.915(3) 3_665 ?
Ti1 O2 1.915(3) 18_546 ?
I1 O3 1.790(3) . ?
I1 O4 1.797(3) . ?
I1 O2 1.843(3) . ?
O1 H1 0.8221 . ?
O1 H1 0.82(13) 2 ?
O1 H1 0.82(13) 3 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 I1 O2 Ti1 -135.8(4) . . . . ?
O4 I1 O2 Ti1 121.8(4) . . . . ?
O4 I1 O3 Sr1 -107.2(2) . . . . ?
O2 I1 O3 Sr1 155.43(19) . . . . ?
