#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:24:41 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573697.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_1573697
loop_
_publ_author_name
'Li, Zhenhua'
'Liang, Zhengli'
'Wan, Jiahao'
'Liu, Lehui'
'Wu, Chunxiang'
'Wang, Ping'
'Jiang, Xingxing'
'Lin, Zheshuai'
'Liu, Hongming'
_publ_section_title
;
Different p-block elements induce C3[111] octahedral
distortion in titanium to generate an intense nonlinear effect.
;
_journal_issue 7
_journal_name_full 'Chemical science'
_journal_page_first 3329
_journal_page_last 3335
_journal_paper_doi 10.1039/d4sc06620k
_journal_volume 16
_journal_year 2025
_chemical_formula_moiety 'O7 S Te Ti'
_chemical_formula_sum 'O7 S Te Ti'
_chemical_formula_weight 319.56
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_primary dual
_audit_creation_date 2023-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC. 2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 105.062(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.9516(3)
_cell_length_b 7.6029(4)
_cell_length_c 7.1865(4)
_cell_measurement_reflns_used 2040
_cell_measurement_temperature 300(2)
_cell_measurement_theta_max 28.9730
_cell_measurement_theta_min 2.9350
_cell_volume 261.25(3)
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature 300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type 'multiwire proportional'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0347
_diffrn_reflns_av_unetI/netI 0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 2750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.282
_diffrn_reflns_theta_min 2.935
_exptl_absorpt_coefficient_mu 7.487
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.69894
_exptl_absorpt_correction_type multi-scan
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 4.062
_exptl_crystal_description block
_exptl_crystal_F_000 292
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.831
_refine_diff_density_min -0.634
_refine_diff_density_rms 0.164
_refine_ls_abs_structure_details
;
Flack x determined using 446 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.02(3)
_refine_ls_extinction_coef 0.0093(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 92
_refine_ls_number_reflns 1127
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.069
_refine_ls_R_factor_all 0.0244
_refine_ls_R_factor_gt 0.0232
_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/[\s^2^(Fo^2^)+(0.0080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0445
_refine_ls_wR_factor_ref 0.0453
_reflns_Friedel_coverage 0.750
_reflns_Friedel_fraction_full 0.995
_reflns_Friedel_fraction_max 0.727
_reflns_number_gt 1082
_reflns_number_total 1127
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4sc06620k2.cif
_cod_data_source_block titeso2
_cod_depositor_comments 'Adding full bibliography for 1573697.cif.'
_cod_database_code 1573697
_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 0.467
_shelx_estimated_absorpt_t_min 0.420
_olex2_refinement_description
;
;
_shelx_res_file
;
TITL titeso2_a.res in P2(1)
titeso2.res
created by SHELXL-2018/3 at 12:45:00 on 21-Aug-2023
REM Old TITL TiTeSO2 in P2(1)
REM SHELXT solution in P2(1): R1 0.026, Rweak 0.009, Alpha 0.010
REM 1.606 for 5 systematic absences, Orientation as input
REM Flack x = 0.011 ( 0.029 ) from 437 Parsons' quotients
REM Formula found by SHELXT: O7 S Ti Te
CELL 0.71073 4.9516 7.6029 7.1865 90 105.062 90
ZERR 2 0.0003 0.0004 0.0004 0 0.006 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC O S Te Ti
UNIT 14 2 2 2
L.S. 4
PLAN 3
SIZE 0.12 0.12 0.14
TEMP 27(2)
CONF
list 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.008000
EXTI 0.009251
FVAR 0.62667
TE1 3 0.078104 0.580520 0.409879 11.00000 0.00946 0.01080 =
0.01015 -0.00123 0.00190 0.00053
TI1 4 0.749198 0.643589 0.753224 11.00000 0.00819 0.00901 =
0.00823 0.00003 0.00395 -0.00098
S1 2 0.622555 0.258530 0.943462 11.00000 0.00880 0.01217 =
0.00830 0.00338 0.00368 0.00029
O1 1 0.831258 0.849537 0.641024 11.00000 0.02962 0.01099 =
0.01784 0.00494 0.01146 -0.00001
O2 1 0.879295 0.497770 0.584909 11.00000 0.00959 0.01818 =
0.01503 -0.00508 0.00801 -0.00131
O3 1 0.388002 0.625825 0.613712 11.00000 0.01269 0.01462 =
0.01046 -0.00166 0.00213 -0.00099
O4 1 0.728937 0.437139 0.925646 11.00000 0.02039 0.01229 =
0.01915 0.00436 0.00490 -0.00533
O5 1 0.519291 0.176090 0.755039 11.00000 0.01363 0.02954 =
0.00924 -0.01007 -0.00149 -0.00097
O6 1 0.855577 0.153008 1.058248 11.00000 0.00896 0.01419 =
0.01551 0.00371 0.00004 0.00268
O7 1 0.394010 0.274812 1.039720 11.00000 0.01495 0.01015 =
0.01698 0.00430 0.00760 0.00290
HKLF 4
REM titeso2_a.res in P2(1)
REM wR2 = 0.0453, GooF = S = 1.070, Restrained GooF = 1.069 for all data
REM R1 = 0.0232 for 1082 Fo > 4sig(Fo) and 0.0244 for all 1127 data
REM 92 parameters refined using 1 restraints
END
WGHT 0.0080 0.0000
REM Highest difference peak 0.831, deepest hole -0.634, 1-sigma level 0.164
Q1 1 0.8408 0.5755 0.6394 11.00000 0.05 0.83
Q2 1 -0.0111 0.6370 0.5194 11.00000 0.05 0.72
Q3 1 0.9646 0.5010 0.4875 11.00000 0.05 0.66
;
_shelx_res_checksum 71274
_shelx_hkl_file
;
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-4 -4 -4 530.88 44.96
-4 -3 7 36.91 12.30
4 -3 -7 63.08 17.26
-4 -3 6 755.00 53.50
-4 -3 5 583.67 43.84
4 -3 -5 645.19 53.79
-4 -3 5 625.39 33.25
4 -3 -4 1227.55 61.57
-4 -3 4 1260.64 64.65
-4 -3 4 1164.05 52.40
-4 -3 3 140.42 17.20
-4 -3 3 174.30 20.50
4 -3 -3 168.08 23.90
-4 -3 3 155.40 16.14
-4 -3 2 22.64 6.59
4 -3 -2 31.52 10.02
-4 -3 2 23.60 6.94
-4 -3 1 396.95 29.56
4 -3 -1 392.06 34.42
-4 -3 0 829.90 47.43
4 -3 0 873.47 52.19
4 -3 1 921.16 50.58
-4 -3 -1 820.98 49.50
-4 -3 -2 510.75 39.07
4 -3 2 531.22 34.80
-4 -3 -3 68.61 14.55
-4 -3 -3 55.41 13.56
-4 -3 -4 34.84 11.42
-4 -3 -4 17.20 8.09
-4 -2 7 827.86 59.43
4 -2 -7 700.45 59.26
-4 -2 6 194.35 26.16
-4 -2 6 163.11 13.91
4 -2 -5 10.93 7.13
-4 -2 5 28.39 9.08
-4 -2 5 14.97 3.76
4 -2 -4 64.18 11.91
-4 -2 4 38.95 10.11
4 -2 -4 66.25 14.92
-4 -2 3 1133.17 59.25
-4 -2 3 1127.99 51.57
4 -2 -3 1085.93 40.08
4 -2 -2 1948.21 89.78
-4 -2 2 1915.63 76.32
4 -2 -1 1713.62 79.03
-4 -2 1 1580.97 66.92
4 -2 0 1.84 3.40
4 -2 0 1.68 1.19
-4 -2 0 1.41 2.11
4 -2 1 121.21 16.30
4 -2 1 94.77 10.48
-4 -2 -1 125.88 16.36
4 -2 2 509.80 33.25
-4 -2 -2 438.56 34.42
-4 -2 -3 712.69 48.19
-4 -2 -3 678.50 51.30
-4 -2 -4 850.22 60.18
4 -1 -8 3.64 5.49
-4 -1 7 15.80 8.93
-4 -1 7 48.46 8.99
-4 -1 6 380.10 37.05
-4 -1 6 371.40 24.82
4 -1 -5 1366.72 66.56
-4 -1 5 1545.14 79.08
-4 -1 5 1607.31 61.97
4 -1 -4 520.30 40.82
-4 -1 4 509.98 38.17
-4 -1 4 509.35 28.97
4 -1 -3 13.22 2.81
4 -1 -3 6.45 5.13
-4 -1 3 12.75 4.02
4 -1 -3 12.48 4.02
-4 -1 3 13.29 5.73
-4 -1 2 78.39 9.55
4 -1 -2 75.21 14.28
-4 -1 2 71.26 13.20
4 -1 -2 81.04 11.02
4 -1 -2 73.08 8.84
4 -1 -1 157.78 19.53
-4 -1 1 183.54 15.40
4 -1 0 666.84 30.48
-4 -1 0 665.40 35.74
4 -1 1 1510.07 59.44
-4 -1 -1 1471.31 65.48
4 -1 2 271.48 21.63
-4 -1 -2 235.47 23.81
-4 -1 -2 276.78 30.69
-4 -1 -3 2.83 5.22
-4 -1 -4 115.61 21.22
4 0 -8 1706.71 94.21
-4 0 8 1342.56 67.28
-4 0 7 381.15 39.79
-4 0 7 385.40 29.52
4 0 -7 352.11 37.45
4 0 -6 55.86 14.30
-4 0 6 91.02 12.18
-4 0 6 94.01 18.01
-4 0 6 69.44 11.40
4 0 -5 12.01 6.77
-4 0 5 19.20 7.67
-4 0 5 15.89 5.30
-4 0 4 -2.07 0.02
-4 0 4 1.30 2.38
-4 0 3 332.06 29.96
4 0 -3 460.68 35.25
-4 0 3 411.30 19.20
4 0 -3 397.47 19.90
-4 0 3 400.53 27.54
4 0 -3 394.95 24.14
4 0 -2 3480.42 131.26
-4 0 2 3493.25 105.99
4 0 -2 3354.89 112.84
-4 0 2 3340.12 128.54
4 0 -2 3292.60 114.73
-4 0 1 439.29 22.64
4 0 -1 426.65 27.11
4 0 -1 410.42 26.77
-4 0 0 270.47 19.62
4 0 0 240.70 22.05
4 0 1 93.92 14.81
4 0 1 110.71 13.06
4 0 2 6.68 4.74
-4 0 -2 8.02 5.69
-4 0 -3 1318.71 77.39
4 0 3 1339.18 74.77
-4 0 -4 1263.88 76.43
4 0 4 1155.87 71.68
-4 1 9 38.91 10.93
-4 1 8 4.18 3.85
4 1 -7 39.00 11.51
-4 1 7 30.30 8.83
4 1 -6 326.19 32.89
-4 1 6 327.22 27.54
4 1 -5 1529.08 78.90
-4 1 5 1574.94 56.29
-4 1 5 1597.11 70.00
-4 1 4 456.77 16.90
-4 1 4 455.67 16.45
-4 1 3 14.00 5.26
4 1 -3 28.53 5.49
4 1 -2 87.64 10.86
4 1 -2 90.21 10.16
-4 1 2 81.19 13.28
4 1 -1 183.14 16.23
4 1 -1 180.75 17.35
4 1 0 718.36 38.67
4 1 0 626.98 39.22
4 1 1 1507.51 64.09
4 1 1 1452.63 70.83
4 1 2 264.55 28.01
4 1 3 2.61 3.93
4 1 4 126.45 21.96
-4 2 8 715.71 49.25
4 2 -8 700.71 54.26
-4 2 7 681.40 54.35
-4 2 7 686.39 46.20
4 2 -7 634.36 48.56
4 2 -6 144.27 21.63
-4 2 6 162.52 24.61
-4 2 6 187.86 21.83
4 2 -5 22.23 8.20
-4 2 5 17.11 2.81
-4 2 5 16.64 7.60
-4 2 5 14.36 5.75
-4 2 4 58.00 12.39
4 2 -4 60.13 12.79
-4 2 4 69.14 12.59
-4 2 3 1047.34 58.29
-4 2 3 1160.65 58.33
4 2 -2 2036.77 80.12
-4 2 2 2117.72 90.21
4 2 -2 2096.61 72.02
4 2 -1 1427.86 64.76
4 2 -1 1490.27 58.09
4 2 0 -1.69 2.54
-4 2 0 2.38 4.40
4 2 0 2.52 1.89
4 2 1 96.25 15.76
-4 2 -2 491.14 43.30
-4 2 -2 483.34 40.93
4 2 2 382.12 35.18
-4 2 -3 744.97 57.39
-4 2 -3 786.88 56.27
4 2 3 726.00 53.23
-4 2 -4 999.84 70.31
-4 2 -4 989.19 66.78
4 2 4 997.98 67.01
4 3 -8 2.74 4.11
4 3 -7 15.26 7.69
-4 3 7 49.97 14.10
-4 3 7 38.84 10.99
4 3 -6 687.11 47.57
-4 3 6 579.39 47.43
-4 3 6 607.69 43.65
4 3 -5 590.64 42.40
-4 3 5 575.96 43.43
-4 3 5 524.41 39.13
-4 3 4 1210.07 62.63
-4 3 4 1120.78 62.04
-4 3 3 169.85 20.61
-4 3 3 125.30 18.03
-4 3 2 26.66 8.48
4 3 -2 24.16 4.13
4 3 -2 29.87 7.44
4 3 -1 367.06 29.24
-4 3 1 324.12 30.93
4 3 -1 395.65 22.70
-4 3 1 393.54 34.87
-4 3 0 844.38 55.63
4 3 0 875.47 42.51
4 3 0 769.32 47.75
4 3 1 858.94 53.21
-4 3 -2 533.20 47.05
4 3 2 565.08 44.12
4 3 3 43.34 12.75
-4 3 -3 66.81 17.09
-4 3 -3 46.51 12.75
4 3 4 13.01 8.48
-4 3 -4 21.58 10.83
-4 3 -4 17.98 8.45
4 4 -8 252.30 29.83
4 4 -7 395.32 36.39
-4 4 7 401.48 40.42
-4 4 7 350.34 35.92
4 4 -6 280.87 29.36
-4 4 6 270.85 30.57
-4 4 6 263.56 29.24
-4 4 5 2.25 2.40
-4 4 5 6.85 5.42
-4 4 4 463.70 36.93
-4 4 4 396.98 33.74
-4 4 3 496.81 36.42
-4 4 3 473.66 38.17
-4 4 2 648.23 46.04
-4 4 2 649.44 45.75
-4 4 1 544.73 43.16
4 4 -1 581.37 39.63
-4 4 1 607.49 45.05
-4 4 0 442.95 40.49
4 4 0 495.15 37.77
-4 4 -1 50.89 13.22
4 4 1 70.79 14.30
4 4 2 370.09 36.35
-4 4 -3 414.26 44.21
-4 4 -3 460.15 40.21
4 4 3 486.94 44.58
-4 4 -4 582.86 48.01
4 5 -7 148.49 21.51
-4 5 7 191.90 26.82
4 5 -6 294.61 29.83
-4 5 6 252.98 29.06
-4 5 6 266.29 30.71
-4 5 5 681.07 49.03
-4 5 5 678.53 46.84
-4 5 4 311.47 29.04
-4 5 4 334.64 32.57
-4 5 3 574.99 44.22
-4 5 2 26.19 9.17
-4 5 1 180.32 24.57
-4 5 0 700.31 52.49
4 5 0 643.17 46.19
-4 5 -1 596.66 50.35
4 5 1 605.49 46.85
-4 5 -2 272.65 34.33
4 5 2 239.18 29.96
4 6 -6 303.46 31.34
-4 6 6 322.33 31.97
-4 6 5 16.66 7.69
-4 6 4 498.18 36.98
-4 6 3 318.32 32.24
-4 6 2 595.35 46.67
-4 6 2 550.10 46.02
-4 6 1 203.50 27.18
-4 6 1 177.83 25.33
-4 6 0 366.14 38.26
-4 6 -1 92.32 20.05
4 6 1 116.57 20.45
-4 7 3 604.06 46.80
-4 7 2 16.45 7.73
-4 7 1 416.83 40.66
-4 7 0 442.20 44.15
-4 8 2 34.77 11.15
-4 8 1 561.79 49.77
-5 -6 4 11.06 7.21
-5 -6 3 259.14 30.68
5 -6 -3 244.17 36.46
-5 -6 2 374.41 36.80
5 -6 -2 409.07 45.47
-5 -6 1 342.26 34.96
-5 -5 5 204.87 26.17
-5 -5 5 209.50 25.76
-5 -5 4 418.36 37.49
5 -5 -4 457.99 50.40
-5 -5 3 316.06 31.78
5 -5 -3 348.47 42.53
-5 -5 2 233.27 26.91
5 -5 -2 271.12 36.04
-5 -5 1 30.23 9.91
5 -5 -1 17.04 8.90
-5 -5 0 223.98 26.89
-5 -5 -1 434.88 38.80
-5 -4 6 299.49 33.13
-5 -4 5 445.02 39.13
-5 -4 4 6.18 4.38
-5 -4 4 2.36 3.55
-5 -4 3 220.86 24.30
-5 -4 2 467.94 35.85
-5 -4 1 447.53 35.47
-5 -4 0 233.40 25.90
-5 -4 -1 438.21 37.54
-5 -4 -2 53.28 13.31
-5 -3 6 99.54 18.86
-5 -3 5 356.87 35.25
-5 -3 4 599.24 38.95
-5 -3 4 612.35 44.93
5 -3 -4 576.86 50.91
-5 -3 3 858.54 48.10
5 -3 -3 903.97 63.44
5 -3 -2 20.55 8.86
-5 -3 2 24.41 7.17
5 -3 -1 35.49 11.29
-5 -3 1 41.14 9.53
-5 -3 0 374.03 31.34
5 -3 0 466.01 39.11
-5 -3 -1 418.27 34.59
-5 -3 -2 727.08 49.93
-5 -3 -3 347.48 35.27
-5 -2 6 821.65 58.02
5 -2 -5 32.41 11.98
-5 -2 5 34.19 10.50
-5 -2 4 53.52 13.01
5 -2 -4 39.58 12.61
-5 -2 4 44.12 8.74
-5 -2 3 93.38 12.47
5 -2 -3 109.20 19.72
5 -2 -2 665.45 50.33
-5 -2 2 715.05 38.06
5 -2 -2 647.93 34.68
5 -2 -1 1109.36 65.52
-5 -2 1 1107.09 53.16
5 -2 0 783.21 50.91
-5 -2 0 746.95 43.72
5 -2 1 35.85 10.11
-5 -2 -1 49.39 10.90
-5 -2 -2 82.65 15.29
-5 -1 6 43.61 13.17
-5 -1 5 338.60 23.38
-5 -1 5 332.35 25.71
-5 -1 5 395.14 36.82
5 -1 -5 301.69 35.13
5 -1 -4 1497.07 82.14
-5 -1 4 1365.96 75.21
-5 -1 4 1447.31 56.65
5 -1 -3 355.96 34.93
-5 -1 3 286.40 19.20
-5 -1 2 78.95 10.09
5 -1 -2 95.74 17.31
5 -1 -2 101.24 12.14
5 -1 -1 52.98 10.05
-5 -1 1 76.94 10.72
5 -1 -1 88.79 16.36
5 -1 0 80.38 13.73
5 -1 0 84.86 15.11
-5 -1 0 63.95 10.93
5 -1 1 869.31 51.55
5 -1 1 833.65 53.01
5 -1 2 977.36 62.00
5 -1 3 223.67 29.20
-5 0 6 463.81 42.40
-5 0 6 459.47 33.31
5 0 -6 380.28 39.86
-5 0 5 18.61 8.03
-5 0 5 28.16 7.71
5 0 -4 10.65 6.34
-5 0 4 12.30 6.41
-5 0 4 1.66 3.94
-5 0 3 35.92 3.89
-5 0 3 30.93 10.48
5 0 -2 288.52 29.99
5 0 -2 314.89 22.88
5 0 -1 1669.49 72.04
5 0 0 236.23 23.81
5 0 1 19.65 7.37
5 0 2 116.78 19.92
5 0 3 2.90 3.08
-5 1 7 2.04 3.76
5 1 -6 11.89 7.75
-5 1 6 23.47 7.80
5 1 -5 349.50 36.51
-5 1 5 410.69 32.75
5 1 -4 1339.27 75.10
-5 1 4 1467.97 70.38
5 1 -3 338.80 32.93
-5 1 3 296.83 28.34
5 1 -2 109.72 13.69
5 1 -1 63.73 11.38
5 1 0 36.04 9.51
5 1 1 909.34 55.70
5 1 2 906.22 59.16
-5 2 8 272.02 29.65
-5 2 7 673.96 47.16
5 2 -6 705.82 54.26
-5 2 6 838.38 58.87
-5 2 6 826.84 51.54
5 2 -5 39.86 12.05
-5 2 5 31.79 10.21
-5 2 5 46.28 11.29
-5 2 4 54.06 13.15
-5 2 4 54.74 12.20
-5 2 3 84.52 15.33
5 2 -2 724.56 41.56
5 2 -1 1149.62 58.53
5 2 0 727.26 46.78
5 2 1 40.22 11.02
5 2 2 106.64 19.53
-5 3 7 25.80 9.53
-5 3 6 91.92 18.28
5 3 -6 103.27 19.20
-5 3 6 93.76 17.42
-5 3 5 359.77 35.65
5 3 -5 424.20 38.49
-5 3 5 370.50 34.91
-5 3 4 574.72 44.39
-5 3 4 594.27 44.91
-5 3 3 894.68 57.16
5 3 -2 27.31 7.94
5 3 -1 29.45 8.65
5 3 0 383.92 33.60
5 3 1 420.76 37.85
5 3 2 734.48 54.85
-5 4 5 376.34 36.48
-5 4 5 461.29 40.53
-5 4 4 2.45 4.50
-5 4 4 10.77 7.01
-5 4 3 243.33 29.13
-5 4 2 533.45 44.60
5 4 -1 411.48 34.78
5 4 0 248.64 28.03
-5 4 0 238.44 32.44
-5 4 -1 440.88 45.61
5 4 1 389.78 37.86
-5 5 5 248.98 29.04
-5 5 3 397.31 39.56
-5 5 2 287.82 33.36
-5 5 1 12.95 7.71
5 5 -1 18.45 7.76
-5 5 0 235.99 32.93
5 5 0 256.15 29.43
-5 6 2 407.07 42.21
6 -3 -2 371.76 41.21
6 -3 -1 106.96 20.84
6 -2 -2 154.66 24.79
6 -2 -1 400.60 39.58
6 -2 0 622.67 49.00
6 -2 1 427.33 38.44
6 -1 -3 1021.18 68.29
6 -1 -2 243.61 30.53
6 -1 -1 2.72 2.90
6 -1 0 63.19 14.83
6 -1 1 85.85 16.68
6 0 -3 52.92 14.07
6 0 -2 5.51 5.08
6 0 -1 304.57 32.35
6 0 0 917.10 57.91
6 0 0 790.94 50.92
6 0 1 213.44 26.55
-6 1 5 50.33 12.72
6 1 -2 219.60 28.23
6 1 0 48.46 11.55
6 1 1 69.08 15.02
-6 2 6 468.89 41.16
-6 2 5 528.41 43.92
6 2 0 518.77 41.16
-6 3 4 232.66 29.56
6 3 0 2.47 4.56
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 92595
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Te1 Te 0.07810(9) 0.58052(7) 0.40988(7) 0.01026(18) Uani 1 1 d . . . . .
Ti1 Ti 0.7492(3) 0.64359(19) 0.7532(2) 0.0081(3) Uani 1 1 d . . . . .
S1 S 0.6226(4) 0.2585(3) 0.9435(3) 0.0095(4) Uani 1 1 d . . . . .
O1 O 0.8313(12) 0.8495(7) 0.6410(9) 0.0185(13) Uani 1 1 d . . . . .
O2 O 0.8793(10) 0.4978(8) 0.5849(8) 0.0134(12) Uani 1 1 d . . . . .
O3 O 0.3880(10) 0.6258(6) 0.6137(8) 0.0128(15) Uani 1 1 d . . . . .
O4 O 0.7289(11) 0.4371(7) 0.9256(9) 0.0173(13) Uani 1 1 d . . . . .
O5 O 0.5193(10) 0.1761(8) 0.7550(8) 0.0183(13) Uani 1 1 d . . . . .
O6 O 0.8556(10) 0.1530(8) 1.0582(8) 0.0135(12) Uani 1 1 d . . . . .
O7 O 0.3940(10) 0.2748(8) 1.0397(8) 0.0134(12) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0095(3) 0.0108(3) 0.0101(3) -0.0012(3) 0.00190(17) 0.0005(3)
Ti1 0.0082(7) 0.0090(7) 0.0082(7) 0.0000(5) 0.0040(6) -0.0010(5)
S1 0.0088(10) 0.0122(11) 0.0083(10) 0.0034(8) 0.0037(8) 0.0003(8)
O1 0.030(4) 0.011(3) 0.018(3) 0.005(2) 0.011(3) 0.000(2)
O2 0.010(3) 0.018(3) 0.015(3) -0.005(2) 0.008(2) -0.001(2)
O3 0.013(3) 0.015(4) 0.010(3) -0.002(2) 0.002(2) -0.0010(19)
O4 0.020(3) 0.012(3) 0.019(3) 0.004(3) 0.005(3) -0.005(3)
O5 0.014(3) 0.030(3) 0.009(3) -0.010(3) -0.001(2) -0.001(3)
O6 0.009(2) 0.014(3) 0.016(3) 0.004(2) 0.000(2) 0.003(2)
O7 0.015(3) 0.010(3) 0.017(3) 0.004(3) 0.008(2) 0.003(2)
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'
Te Te -0.5308 1.6751 '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 Te1 O2 90.6(2) 2_646 1_455 ?
O3 Te1 O1 97.9(2) . 2_646 ?
O3 Te1 O2 90.2(2) . 1_455 ?
O1 Ti1 O2 93.9(3) . . ?
O1 Ti1 O4 167.2(3) . . ?
O1 Ti1 O6 88.8(2) . 2_757 ?
O1 Ti1 O7 93.5(2) . 2_657 ?
O2 Ti1 O4 90.9(2) . . ?
O2 Ti1 O6 91.0(2) . 2_757 ?
O2 Ti1 O7 172.4(2) . 2_657 ?
O3 Ti1 O1 96.8(3) . . ?
O3 Ti1 O2 93.1(2) . . ?
O3 Ti1 O4 94.7(2) . . ?
O3 Ti1 O6 172.8(2) . 2_757 ?
O3 Ti1 O7 87.7(2) . 2_657 ?
O4 Ti1 O6 79.3(2) . 2_757 ?
O4 Ti1 O7 81.5(2) . 2_657 ?
O7 Ti1 O6 87.4(2) 2_657 2_757 ?
O4 S1 O7 107.3(4) . . ?
O5 S1 O4 111.2(4) . . ?
O5 S1 O6 108.7(3) . . ?
O5 S1 O7 110.1(3) . . ?
O6 S1 O4 107.8(3) . . ?
O6 S1 O7 111.6(3) . . ?
Ti1 O1 Te1 165.5(4) . 2_656 ?
Ti1 O2 Te1 123.9(3) . 1_655 ?
Ti1 O3 Te1 160.6(3) . . ?
S1 O4 Ti1 147.7(4) . . ?
S1 O6 Ti1 148.9(4) . 2_747 ?
S1 O7 Ti1 138.2(4) . 2_647 ?
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 O1 1.872(6) 2_646 ?
Te1 O2 1.895(5) 1_455 ?
Te1 O3 1.858(5) . ?
Ti1 O1 1.854(6) . ?
Ti1 O2 1.874(5) . ?
Ti1 O3 1.814(5) . ?
Ti1 O4 2.018(6) . ?
Ti1 O6 2.072(6) 2_757 ?
Ti1 O7 2.064(6) 2_657 ?
S1 O4 1.474(6) . ?
S1 O5 1.459(6) . ?
S1 O6 1.470(5) . ?
S1 O7 1.477(5) . ?
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
O1 Te1 O3 Ti1 51.7(9) 2_646 . . . ?
O1 Ti1 O2 Te1 9.4(3) . . . 1_655 ?
O1 Ti1 O3 Te1 78.0(9) . . . . ?
O2 Te1 O3 Ti1 142.3(9) 1_455 . . . ?
O2 Ti1 O1 Te1 -153.0(14) . . . 2_656 ?
O2 Ti1 O3 Te1 -16.3(9) . . . . ?
O3 Ti1 O1 Te1 113.4(14) . . . 2_656 ?
O3 Ti1 O2 Te1 106.5(3) . . . 1_655 ?
O4 Ti1 O1 Te1 -41(2) . . . 2_656 ?
O4 Ti1 O2 Te1 -158.7(3) . . . 1_655 ?
O4 Ti1 O3 Te1 -107.6(9) . . . . ?
O4 S1 O6 Ti1 16.8(7) . . . 2_747 ?
O4 S1 O7 Ti1 -139.4(5) . . . 2_647 ?
O5 S1 O4 Ti1 15.0(8) . . . . ?
O5 S1 O6 Ti1 137.5(6) . . . 2_747 ?
O5 S1 O7 Ti1 99.3(6) . . . 2_647 ?
O6 Ti1 O1 Te1 -62.0(14) 2_757 . . 2_656 ?
O6 Ti1 O2 Te1 -79.4(3) 2_757 . . 1_655 ?
O6 S1 O4 Ti1 134.1(6) . . . . ?
O6 S1 O7 Ti1 -21.5(6) . . . 2_647 ?
O7 Ti1 O1 Te1 25.3(14) 2_657 . . 2_656 ?
O7 Ti1 O3 Te1 171.2(9) 2_657 . . . ?
O7 S1 O4 Ti1 -105.6(7) . . . . ?
O7 S1 O6 Ti1 -100.8(6) . . . 2_747 ?