#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:39:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340755.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_4340755
loop_
_publ_author_name
'Lin, Jian'
'Diefenbach, Kariem'
'Kikugawa, Naoki'
'Baumbach, Ryan E.'
'Albrecht-Schmitt, Thomas E'
_publ_section_title
;
 Dimensional and coordination number reductions in a large family of
 lanthanide tellurite sulfates.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8555
_journal_page_last               8564
_journal_paper_doi               10.1021/ic501163x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         La2Te2S2O13
_chemical_formula_sum            'O13 S2 Tb2 Te2'
_chemical_formula_weight         845.16
_chemical_melting_point          ?
_chemical_name_common            'Terbium tellurite sulfate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6120(5)
_cell_length_b                   6.7491(4)
_cell_length_c                   7.9564(4)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     491.07(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1142
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    20.611
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sphenoid
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.003
_refine_diff_density_max         2.413
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+35.4048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                1083
_reflns_number_total             1142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501163x_si_002.cif
_cod_data_source_block           Tb1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340748--4340769.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4340755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Tb1 Tb 0.31098(7) 0.66456(9) 0.50144(8) 0.00898(17) Uani 1 1 d .
Te1A Te -0.0114(3) 0.7578(4) 0.1205(5) 0.0222(6) Uani 0.50 1 d P
Te1B Te 0.0105(4) 1.1793(6) 0.3554(5) 0.0309(9) Uani 0.50 1 d P
S1 S 0.3860(3) 1.1650(5) 0.6725(4) 0.0085(6) Uani 1 1 d .
O1 O -0.002(3) 0.886(5) 0.372(3) 0.077(9) Uani 0.70 1 d P
O2 O -0.0564(19) 1.089(4) 0.111(2) 0.081(8) Uani 0.80 1 d PU
O3 O 0.1873(10) 0.7683(17) 0.2068(14) 0.024(2) Uani 1 1 d .
O4 O 0.3252(10) 1.0139(14) 0.5418(11) 0.0122(18) Uani 1 1 d .
O7 O 0.5992(11) 0.5971(14) 0.6441(12) 0.0153(19) Uani 1 1 d .
O6 O 0.4585(9) 0.7935(13) 0.3171(12) 0.0096(18) Uani 1 1 d .
O5 O 0.2990(10) 0.3460(13) 0.6364(11) 0.0097(17) 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
Tb Tb -0.1723 4.1537 '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'
S S 0.1246 0.1234 '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'
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
O3 Tb1 O3 115.0(4) 4_576 .
O3 Tb1 O2 67.7(6) 4_576 2_545
O3 Tb1 O2 63.3(5) . 2_545
O3 Tb1 O4 74.6(4) 4_576 .
O3 Tb1 O4 80.3(4) . .
O2 Tb1 O4 105.7(8) 2_545 .
O3 Tb1 O5 76.0(4) 4_576 .
O3 Tb1 O5 128.3(3) . .
O2 Tb1 O5 78.2(6) 2_545 .
O4 Tb1 O5 146.0(3) . .
O3 Tb1 O7 144.1(4) 4_576 3_666
O3 Tb1 O7 83.5(4) . 3_666
O2 Tb1 O7 98.1(8) 2_545 3_666
O4 Tb1 O7 140.9(3) . 3_666
O5 Tb1 O7 68.7(3) . 3_666
O3 Tb1 O6 61.8(3) 4_576 4_576
O3 Tb1 O6 156.2(3) . 4_576
O2 Tb1 O6 127.0(5) 2_545 4_576
O4 Tb1 O6 76.1(3) . 4_576
O5 Tb1 O6 75.2(3) . 4_576
O7 Tb1 O6 113.0(3) 3_666 4_576
O3 Tb1 O6 147.9(4) 4_576 .
O3 Tb1 O6 61.3(3) . .
O2 Tb1 O6 123.9(5) 2_545 .
O4 Tb1 O6 73.4(3) . .
O5 Tb1 O6 133.2(3) . .
O7 Tb1 O6 67.7(3) 3_666 .
O6 Tb1 O6 107.7(3) 4_576 .
O3 Tb1 O7 114.6(3) 4_576 .
O3 Tb1 O7 127.0(3) . .
O2 Tb1 O7 157.8(7) 2_545 .
O4 Tb1 O7 95.9(3) . .
O5 Tb1 O7 81.1(3) . .
O7 Tb1 O7 66.7(4) 3_666 .
O6 Tb1 O7 53.2(3) 4_576 .
O6 Tb1 O7 66.9(3) . .
O3 Tb1 S1 88.0(2) 4_576 2_646
O3 Tb1 S1 146.9(2) . 2_646
O2 Tb1 S1 149.7(4) 2_545 2_646
O4 Tb1 S1 83.7(2) . 2_646
O5 Tb1 S1 78.5(2) . 2_646
O7 Tb1 S1 91.1(2) 3_666 2_646
O6 Tb1 S1 26.2(2) 4_576 2_646
O6 Tb1 S1 86.4(2) . 2_646
O7 Tb1 S1 27.1(2) . 2_646
O3 Tb1 Te1B 92.8(3) 4_576 2_545
O3 Tb1 Te1B 31.2(2) . 2_545
O2 Tb1 Te1B 32.2(4) 2_545 2_545
O4 Tb1 Te1B 94.7(2) . 2_545
O5 Tb1 Te1B 103.6(2) . 2_545
O7 Tb1 Te1B 89.3(2) 3_666 2_545
O6 Tb1 Te1B 154.4(2) 4_576 2_545
O6 Tb1 Te1B 91.9(2) . 2_545
O7 Tb1 Te1B 152.3(2) . 2_545
S1 Tb1 Te1B 177.92(8) 2_646 2_545
O3 Tb1 Te1A 27.4(2) 4_576 4_576
O3 Tb1 Te1A 90.4(3) . 4_576
O2 Tb1 Te1A 41.6(6) 2_545 4_576
O4 Tb1 Te1A 80.6(2) . 4_576
O5 Tb1 Te1A 81.3(2) . 4_576
O7 Tb1 Te1A 135.0(2) 3_666 4_576
O6 Tb1 Te1A 89.2(2) 4_576 4_576
O6 Tb1 Te1A 144.0(2) . 4_576
O7 Tb1 Te1A 141.6(2) . 4_576
S1 Tb1 Te1A 115.37(8) 2_646 4_576
Te1B Tb1 Te1A 65.57(10) 2_545 4_576
Te1B Te1A O3 90.2(7) 2_545 .
Te1B Te1A O1 83.8(11) 2_545 4_575
O3 Te1A O1 91.6(7) . 4_575
Te1B Te1A O2 157.0(9) 2_545 .
O3 Te1A O2 98.1(6) . .
O1 Te1A O2 117.2(10) 4_575 .
Te1B Te1A O1 94.0(11) 2_545 .
O3 Te1A O1 84.0(7) . .
O1 Te1A O1 175.1(11) 4_575 .
O2 Te1A O1 65.8(9) . .
Te1B Te1A O2 42.0(9) 2_545 2_545
O3 Te1A O2 73.0(5) . 2_545
O1 Te1A O2 121.7(12) 4_575 2_545
O2 Te1A O2 120.5(6) . 2_545
O1 Te1A O2 54.9(11) . 2_545
Te1B Te1A O2 134.0(9) 2_545 3_575
O3 Te1A O2 76.6(5) . 3_575
O1 Te1A O2 53.4(10) 4_575 3_575
O2 Te1A O2 69.0(7) . 3_575
O1 Te1A O2 127.2(10) . 3_575
O2 Te1A O2 149.2(8) 2_545 3_575
Te1B Te1A O1 19.2(8) 2_545 2_545
O3 Te1A O1 89.4(6) . 2_545
O1 Te1A O1 64.6(11) 4_575 2_545
O2 Te1A O1 172.2(7) . 2_545
O1 Te1A O1 113.0(9) . 2_545
O2 Te1A O1 59.5(9) 2_545 2_545
O2 Te1A O1 115.3(7) 3_575 2_545
Te1B Te1A Tb1 107.8(6) 2_545 4_575
O3 Te1A Tb1 36.3(3) . 4_575
O1 Te1A Tb1 63.3(6) 4_575 4_575
O2 Te1A Tb1 91.1(6) . 4_575
O1 Te1A Tb1 113.5(7) . 4_575
O2 Te1A Tb1 107.2(5) 2_545 4_575
O2 Te1A Tb1 42.0(4) 3_575 4_575
O1 Te1A Tb1 96.4(5) 2_545 4_575
Te1A Te1B O3 72.7(7) 2 2
Te1A Te1B O2 126.8(11) 2 .
O3 Te1B O2 81.0(6) 2 .
Te1A Te1B O1 155.5(10) 2 .
O3 Te1B O1 104.7(8) 2 .
O2 Te1B O1 75.4(11) . .
Te1A Te1B O1 81.8(11) 2 3_576
O3 Te1B O1 89.0(7) 2 3_576
O2 Te1B O1 143.8(13) . 3_576
O1 Te1B O1 73.7(13) . 3_576
Te1A Te1B O1 71.6(10) 2 2
O3 Te1B O1 79.1(7) 2 2
O2 Te1B O1 58.3(11) . 2
O1 Te1B O1 132.6(9) . 2
O1 Te1B O1 153.0(5) 3_576 2
Te1A Te1B Tb1 102.7(6) 2 2
O3 Te1B Tb1 40.3(3) 2 2
O2 Te1B Tb1 40.8(5) . 2
O1 Te1B Tb1 88.2(7) . 2
O1 Te1B Tb1 119.7(6) 3_576 2
O1 Te1B Tb1 64.1(6) 2 2
O4 S1 O5 111.6(5) . 1_565
O4 S1 O7 112.4(6) . 2_656
O5 S1 O7 109.0(5) 1_565 2_656
O4 S1 O6 110.3(5) . 3_676
O5 S1 O6 110.9(5) 1_565 3_676
O7 S1 O6 102.2(5) 2_656 3_676
O4 S1 Tb1 129.7(4) . 2_656
O5 S1 Tb1 118.5(4) 1_565 2_656
O7 S1 Tb1 55.1(4) 2_656 2_656
O6 S1 Tb1 47.3(3) 3_676 2_656
Te1B O1 Te1A 120.7(13) . 4_576
Te1B O1 Te1B 106.3(13) . 3_576
Te1A O1 Te1B 14.47(16) 4_576 3_576
Te1B O1 Te1A 108.9(10) . .
Te1A O1 Te1A 130.4(17) 4_576 .
Te1B O1 Te1A 144.8(17) 3_576 .
Te1B O1 Te1B 123.2(10) . 2_545
Te1A O1 Te1B 116.1(15) 4_576 2_545
Te1B O1 Te1B 130.5(16) 3_576 2_545
Te1A O1 Te1B 14.4(2) . 2_545
Te1B O1 Te1A 5.3(2) . 2
Te1A O1 Te1A 115.4(11) 4_576 2
Te1B O1 Te1A 100.9(11) 3_576 2
Te1A O1 Te1A 114.2(10) . 2
Te1B O1 Te1A 128.5(10) 2_545 2
Te1B O2 Te1A 105.8(11) . .
Te1B O2 Te1A 11.2(2) . 2
Te1A O2 Te1A 117.0(10) . 2
Te1B O2 Tb1 107.1(7) . 2
Te1A O2 Tb1 112.6(11) . 2
Te1A O2 Tb1 101.9(6) 2 2
Te1B O2 Te1A 123.7(14) . 3_575
Te1A O2 Te1A 111.0(7) . 3_575
Te1A O2 Te1A 115.7(12) 2 3_575
Tb1 O2 Te1A 96.4(8) 2 3_575
Te1A O3 Te1B 17.15(13) . 2_545
Te1A O3 Tb1 116.3(5) . 4_575
Te1B O3 Tb1 124.0(5) 2_545 4_575
Te1A O3 Tb1 120.4(5) . .
Te1B O3 Tb1 108.5(5) 2_545 .
Tb1 O3 Tb1 122.4(4) 4_575 .
S1 O4 Tb1 142.2(6) . .
S1 O7 Tb1 138.9(6) 2_646 3_666
S1 O7 Tb1 97.8(5) 2_646 .
Tb1 O7 Tb1 113.3(4) 3_666 .
S1 O6 Tb1 106.4(4) 3_676 4_575
S1 O6 Tb1 140.6(5) 3_676 .
Tb1 O6 Tb1 112.5(3) 4_575 .
S1 O5 Tb1 136.7(5) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.342(10) 4_576
Tb1 O3 2.384(10) .
Tb1 O2 2.387(16) 2_545
Tb1 O4 2.378(9) .
Tb1 O5 2.422(9) .
Tb1 O7 2.413(9) 3_666
Tb1 O6 2.491(9) 4_576
Tb1 O6 2.490(9) .
Tb1 O7 2.690(10) .
Tb1 S1 3.249(3) 2_646
Tb1 Te1B 3.495(3) 2_545
Tb1 Te1A 3.547(3) 4_576
Te1A Te1B 0.563(3) 2_545
Te1A O3 1.821(10) .
Te1A O1 2.23(2) 4_575
Te1A O2 2.28(3) .
Te1A O1 2.15(2) .
Te1A O2 2.327(18) 2_545
Te1A O2 2.37(3) 3_575
Te1A O1 2.51(3) 2_545
Te1A Tb1 3.547(3) 4_575
Te1B Te1A 0.563(3) 2
Te1B O3 1.908(10) 2
Te1B O2 1.946(17) .
Te1B O1 1.99(3) .
Te1B O1 2.24(2) 3_576
Te1B O1 2.27(3) 2
Te1B Tb1 3.495(3) 2
S1 O4 1.445(9) .
S1 O5 1.458(9) 1_565
S1 O7 1.494(9) 2_656
S1 O6 1.497(9) 3_676
S1 Tb1 3.249(3) 2_656
O1 Te1A 2.23(2) 4_576
O1 Te1B 2.24(2) 3_576
O1 Te1B 2.27(3) 2_545
O1 Te1A 2.51(3) 2
O2 Te1A 2.327(18) 2
O2 Tb1 2.387(16) 2
O2 Te1A 2.37(3) 3_575
O3 Te1B 1.908(10) 2_545
O3 Tb1 2.342(10) 4_575
O7 S1 1.494(9) 2_646
O7 Tb1 2.413(9) 3_666
O6 S1 1.497(9) 3_676
O6 Tb1 2.491(9) 4_575
O5 S1 1.458(9) 1_545
