#------------------------------------------------------------------------------
#$Date: 2020-05-23 01:22:11 +0300 (Sat, 23 May 2020) $
#$Revision: 252283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003561.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_4003561
loop_
_publ_author_name
'Flynn, Steven'
'Sanghvi, Sheel'
'Nisbet, Matthew L.'
'Griffith, Kent J.'
'Zhang, Weiguo'
'Halasyamani, P. Shiv'
'Haile, Sossina M.'
'Poeppelmeier, Kenneth R.'
_publ_section_title
;
 LiIn2SbO6: A New Rutile-Related Structure Type with Unique Ion Channels
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01491
_journal_year                    2020
_chemical_formula_moiety         '0.5(In4 O12 Sb2), Li'
_chemical_formula_sum            'In2 Li O6 Sb'
_chemical_formula_weight         454.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1170(3)
_cell_length_b                   5.3335(3)
_cell_length_c                   8.8794(6)
_cell_measurement_reflns_used    791
_cell_measurement_temperature    500
_cell_measurement_theta_max      36.409
_cell_measurement_theta_min      4.458
_cell_volume                     242.33(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      500.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         4.458
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.919
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1171 before and 0.0793 after correction. The Ratio of minimum to maximum transmission is 0.7132. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.226
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                305
_reflns_number_total             401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01491_si_003.cif
_cod_data_source_block           work3
_cod_database_code               4003561
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.608
_shelx_estimated_absorpt_t_min   0.341
_olex2_refinement_description
;
1. Others
 Fixed Sof: Li1(0.25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
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
Sb1 Sb 0.500000 0.500000 0.500000 0.0074(2) Uani 1 4 d S T P . .
In1 In 0.500000 0.000000 0.29965(4) 0.0094(2) Uani 1 2 d S T P . .
O1 O 0.2801(5) 0.3362(6) 0.3432(3) 0.0155(6) Uani 1 1 d . . . . .
O2 O 0.6979(6) 0.1843(7) 0.500000 0.0126(7) Uani 1 2 d S T P . .
Li1 Li 0.049(4) 0.086(5) 0.500000 0.029(6) Uani 0.5 2 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 '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 Sb1 O1 180.0 . 5_666 ?
O1 Sb1 O1 91.33(16) 5_666 6_556 ?
O1 Sb1 O1 180.0 2_665 6_556 ?
O1 Sb1 O1 88.67(16) . 6_556 ?
O1 Sb1 O1 91.33(16) . 2_665 ?
O1 Sb1 O1 88.67(16) 5_666 2_665 ?
O2 Sb1 O1 85.14(10) . 6_556 ?
O2 Sb1 O1 94.86(10) . 2_665 ?
O2 Sb1 O1 94.86(11) 5_666 6_556 ?
O2 Sb1 O1 85.14(11) 5_666 5_666 ?
O2 Sb1 O1 85.14(11) 5_666 2_665 ?
O2 Sb1 O1 94.86(10) . 5_666 ?
O2 Sb1 O1 85.14(10) . . ?
O2 Sb1 O1 94.86(10) 5_666 . ?
O2 Sb1 O2 180.0 5_666 . ?
In1 In1 Sb1 0.000(15) 2_655 1_545 ?
In1 In1 O1 0(10) 2_655 . ?
In1 In1 O1 0(10) 2_655 2_655 ?
In1 In1 O1 0(10) 2_655 4_545 ?
In1 In1 O1 0(10) 2_655 3 ?
In1 In1 O2 0(10) 2_655 . ?
In1 In1 O2 0(10) 2_655 5_656 ?
O1 In1 Sb1 132.85(8) 3 1_545 ?
O1 In1 Sb1 37.54(6) 2_655 1_545 ?
O1 In1 Sb1 89.38(8) 4_545 1_545 ?
O1 In1 Sb1 126.39(7) . 1_545 ?
O1 In1 O1 105.84(14) 4_545 3 ?
O1 In1 O1 159.28(13) 2_655 . ?
O1 In1 O1 95.64(6) 4_545 . ?
O1 In1 O1 96.81(6) 4_545 2_655 ?
O1 In1 O1 95.64(6) 3 2_655 ?
O1 In1 O1 96.81(6) 3 . ?
O1 In1 O2 89.24(11) 2_655 . ?
O1 In1 O2 162.92(10) 3 5_656 ?
O1 In1 O2 74.43(11) 2_655 5_656 ?
O1 In1 O2 162.92(10) 4_545 . ?
O1 In1 O2 89.35(10) 3 . ?
O1 In1 O2 89.24(11) . 5_656 ?
O1 In1 O2 89.35(10) 4_545 5_656 ?
O1 In1 O2 74.43(11) . . ?
O2 In1 Sb1 37.35(9) 5_656 1_545 ?
O2 In1 Sb1 85.72(8) . 1_545 ?
O2 In1 O2 76.86(14) 5_656 . ?
Sb1 O1 In1 101.29(11) . . ?
Sb1 O1 In1 128.61(15) . 3_455 ?
Sb1 O1 In1 101.29(11) . 2_655 ?
In1 O1 In1 126.43(12) 3_455 2_655 ?
In1 O1 In1 0.000(19) . 2_655 ?
In1 O1 In1 126.43(12) 3_455 . ?
Sb1 O2 In1 98.11(11) . . ?
Sb1 O2 In1 98.11(11) . 6_556 ?
Sb1 O2 In1 98.11(11) . 5_656 ?
Sb1 O2 In1 98.11(11) . 2_655 ?
In1 O2 In1 103.14(14) 2_655 5_656 ?
In1 O2 In1 0.0 2_655 . ?
In1 O2 In1 103.14(14) . 6_556 ?
In1 O2 In1 0.000(12) 5_656 6_556 ?
In1 O2 In1 103.14(14) 2_655 6_556 ?
In1 O2 In1 103.14(14) . 5_656 ?
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
Sb1 O1 1.992(2) 6_556 ?
Sb1 O1 1.992(2) 5_666 ?
Sb1 O1 1.992(2) . ?
Sb1 O1 1.992(2) 2_665 ?
Sb1 O2 1.965(4) 5_666 ?
Sb1 O2 1.965(4) . ?
In1 In1 0.0000(7) 2_655 ?
In1 O1 2.104(3) 4_545 ?
In1 O1 2.104(3) 3 ?
In1 O1 2.152(3) 2_655 ?
In1 O1 2.152(3) . ?
In1 O2 2.271(2) 5_656 ?
In1 O2 2.271(2) . ?
