#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:11:09 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268540 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/85/7128503.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_7128503
loop_
_publ_author_name
'Li, Peng-Fei'
'Hu, Chun-Li'
'Gong, Ya-Ping'
'Kong, Fang'
'Mao, Jiang-Gao'
_publ_section_title
;
 Hg₃(Te₃O₈)(SO₄): a new
 sulfate tellurite with a novel structure and large birefringence explored
 from d¹⁰ metal compounds.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7039
_journal_page_last               7042
_journal_paper_doi               10.1039/d1cc02494a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'H2 In2 O11 S Te2'
_chemical_formula_weight         694.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.394(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6356(14)
_cell_length_b                   6.7576(4)
_cell_length_c                   16.4550(12)
_cell_measurement_reflns_used    291(1)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5020
_cell_measurement_theta_min      4.5560
_cell_volume                     1871.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7451
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    11.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70722
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.00103(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2022
_reflns_number_total             2226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc02494a2.cif
_cod_data_source_block           In2(SO4)(TeO3)(OH)2(H2O)
_cod_depositor_comments
'Adding full bibliography for 7128501--7128504.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7128503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.360682(18) 0.41702(4) 0.179014(19) 0.00695(10) Uani 1 1 d . . .
In1 In 0.284117(19) 0.93269(5) 0.22787(2) 0.00759(10) Uani 1 1 d . . .
In2 In 0.673206(19) 0.77431(5) 0.04261(2) 0.00837(11) Uani 1 1 d . . .
Te2 Te 0.587096(19) 0.38113(4) 0.06876(2) 0.01054(11) Uani 1 1 d . . .
S1 S 0.42164(8) 0.92663(17) 0.11277(8) 0.0115(3) Uani 1 1 d . . .
O4 O 0.5623(2) 0.6103(5) 0.0024(2) 0.0116(7) Uani 1 1 d . . .
O5 O 0.6931(2) 0.4855(5) 0.1086(2) 0.0111(7) Uani 1 1 d . . .
O1 O 0.29493(19) 0.3469(5) 0.0680(2) 0.0108(7) Uani 1 1 d U . .
O2 O 0.3051(2) 0.2552(5) 0.2356(2) 0.0107(7) Uani 1 1 d . . .
O3 O 0.2991(2) 0.6240(5) 0.1961(2) 0.0127(7) Uani 1 1 d . . .
O11 O 0.6457(2) 0.9073(5) 0.1452(2) 0.0136(8) Uani 1 1 d . . .
H11A H 0.5971 0.9416 0.1297 0.020 Uiso 1 1 d R . .
O6 O 0.5575(2) 0.4802(5) 0.1634(2) 0.0153(7) Uani 1 1 d . . .
H6A H 0.5174 0.5554 0.1455 0.023 Uiso 1 1 d R . .
O7 O 0.3880(2) 0.9919(5) 0.1798(2) 0.0164(8) Uani 1 1 d . . .
O8 O 0.3622(2) 0.9614(5) 0.0285(2) 0.0213(8) Uani 1 1 d . . .
O9 O 0.4355(2) 0.7131(5) 0.1185(3) 0.0224(9) Uani 1 1 d . . .
O10 O 0.4937(2) 1.0370(6) 0.1186(3) 0.0244(9) Uani 1 1 d . . .
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O3 Te1 O2 87.01(15) . . ?
O3 Te1 O1 96.75(15) . . ?
O2 Te1 O1 94.10(15) . . ?
O11 In1 O5 167.70(14) 2_655 3_455 ?
O11 In1 O3 94.74(13) 2_655 . ?
O5 In1 O3 92.89(13) 3_455 . ?
O11 In1 O2 86.58(13) 2_655 4 ?
O5 In1 O2 86.60(13) 3_455 4 ?
O3 In1 O2 72.08(12) . 4 ?
O11 In1 O2 89.13(13) 2_655 1_565 ?
O5 In1 O2 87.44(12) 3_455 1_565 ?
O3 In1 O2 157.78(13) . 1_565 ?
O2 In1 O2 130.07(9) 4 1_565 ?
O11 In1 O7 93.73(14) 2_655 . ?
O5 In1 O7 96.52(13) 3_455 . ?
O3 In1 O7 85.18(13) . . ?
O2 In1 O7 157.19(12) 4 . ?
O2 In1 O7 72.72(12) 1_565 . ?
O11 In1 O3 78.90(13) 2_655 4 ?
O5 In1 O3 88.94(12) 3_455 4 ?
O3 In1 O3 136.93(10) . 4 ?
O2 In1 O3 65.08(11) 4 4 ?
O2 In1 O3 65.28(11) 1_565 4 ?
O7 In1 O3 137.35(11) . 4 ?
O11 In2 O1 101.95(13) . 3 ?
O11 In2 O8 88.99(14) . 5_675 ?
O1 In2 O8 91.59(15) 3 5_675 ?
O11 In2 O4 93.43(13) . . ?
O1 In2 O4 160.98(12) 3 . ?
O8 In2 O4 99.88(15) 5_675 . ?
O11 In2 O5 91.37(13) . . ?
O1 In2 O5 96.04(13) 3 . ?
O8 In2 O5 172.11(14) 5_675 . ?
O4 In2 O5 72.23(12) . . ?
O11 In2 O1 176.18(13) . 5_665 ?
O1 In2 O1 75.91(14) 3 5_665 ?
O8 In2 O1 87.92(14) 5_675 5_665 ?
O4 In2 O1 89.30(13) . 5_665 ?
O5 In2 O1 92.00(13) . 5_665 ?
O11 In2 Te2 90.83(10) . . ?
O1 In2 Te2 132.01(9) 3 . ?
O8 In2 Te2 135.18(11) 5_675 . ?
O4 In2 Te2 35.40(9) . . ?
O5 In2 Te2 36.94(9) . . ?
O1 In2 Te2 92.94(8) 5_665 . ?
O4 Te2 O6 96.48(15) . . ?
O4 Te2 O5 85.93(14) . . ?
O6 Te2 O5 93.93(15) . . ?
O4 Te2 In2 42.31(10) . . ?
O6 Te2 In2 94.38(11) . . ?
O5 Te2 In2 43.76(10) . . ?
O10 S1 O9 112.1(2) . . ?
O10 S1 O7 109.8(2) . . ?
O9 S1 O7 110.2(2) . . ?
O10 S1 O8 109.8(2) . . ?
O9 S1 O8 105.9(2) . . ?
O7 S1 O8 108.8(2) . . ?
Te2 O4 In2 102.29(15) . . ?
Te2 O5 In1 129.20(17) . 3_545 ?
Te2 O5 In2 99.30(14) . . ?
In1 O5 In2 123.87(15) 3_545 . ?
Te1 O1 In2 122.42(16) . 3_445 ?
Te1 O1 In2 130.35(17) . 5_665 ?
In2 O1 In2 104.09(14) 3_445 5_665 ?
Te1 O2 In1 109.74(15) . 4_545 ?
Te1 O2 In1 130.24(17) . 1_545 ?
In1 O2 In1 115.65(14) 4_545 1_545 ?
Te1 O3 In1 151.60(19) . . ?
Te1 O3 In1 98.16(13) . 4_545 ?
In1 O3 In1 103.80(13) . 4_545 ?
In1 O11 In2 129.02(17) 2_655 . ?
S1 O7 In1 140.3(2) . . ?
S1 O8 In2 131.0(2) . 5_675 ?
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
Te1 O3 1.844(3) . ?
Te1 O2 1.889(3) . ?
Te1 O1 1.908(3) . ?
In1 O11 2.092(3) 2_655 ?
In1 O5 2.162(3) 3_455 ?
In1 O3 2.185(3) . ?
In1 O2 2.200(3) 4 ?
In1 O2 2.207(3) 1_565 ?
In1 O7 2.238(3) . ?
In1 O3 2.547(3) 4 ?
In2 O11 2.094(3) . ?
In2 O1 2.118(3) 3 ?
In2 O8 2.124(4) 5_675 ?
In2 O4 2.172(3) . ?
In2 O5 2.210(3) . ?
In2 O1 2.216(3) 5_665 ?
In2 Te2 3.1530(5) . ?
Te2 O4 1.869(3) . ?
Te2 O6 1.906(3) . ?
Te2 O5 1.920(3) . ?
S1 O10 1.451(4) . ?
S1 O9 1.462(4) . ?
S1 O7 1.468(4) . ?
S1 O8 1.486(4) . ?
O5 In1 2.162(3) 3_545 ?
O1 In2 2.118(3) 3_445 ?
O1 In2 2.216(3) 5_665 ?
O2 In1 2.200(3) 4_545 ?
O2 In1 2.207(3) 1_545 ?
O3 In1 2.547(3) 4_545 ?
O11 In1 2.092(3) 2_655 ?
O8 In2 2.124(4) 5_675 ?
