data_work3
_audit_creation_date               2020-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(In4 O12 Sb2), Li'
_chemical_formula_sum              'In2 Li O6 Sb'
_chemical_formula_weight           454.33
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             58
_space_group_name_H-M_alt          'P n n m'
_space_group_name_Hall             '-P 2 2n'
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'

_cell_length_a                     5.1170(3)
_cell_length_b                     5.3335(3)
_cell_length_c                     8.8794(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       242.33(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      791
_cell_measurement_temperature      500
_cell_measurement_theta_max        36.409
_cell_measurement_theta_min        4.458
_shelx_estimated_absorpt_T_max     0.608
_shelx_estimated_absorpt_T_min     0.341
_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_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      6.226
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_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
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_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_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_source                     microsource
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  305
_reflns_number_total               401
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_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)'
_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_R_factor_all            0.0317
_refine_ls_R_factor_gt             0.0260
_refine_ls_restrained_S_all        0.968
_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
_refine_special_details            ?
_olex2_refinement_description
;
1. Others
 Fixed Sof: Li1(0.25)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     ?
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 . . . . .


_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
 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) . ?

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 ?


_olex2_submission_special_instructions  'No special instructions were received'
