#------------------------------------------------------------------------------
#$Date: 2026-08-29 16:29:11 +0100 (Sat, 29 Aug 2026) $
#$Revision: 306806 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1577477
loop_
_publ_author_name
'Ivlev, Sergei I.'
'Conrad, Matthias'
'Wolf, Carsten'
'Kraus, Florian'
_publ_section_title
;
Refinement of the crystal structure of UOs2 from
single-crystal X-ray diffraction data.
;
_journal_coeditor_code WM4251
_journal_issue 'Pt 7'
_journal_name_full IUCrData
_journal_page_first x260691
_journal_paper_doi 10.1107/S2414314626006917
_journal_volume 11
_journal_year 2026
_chemical_formula_iupac 'U Os2'
_chemical_formula_moiety 'Os2 U'
_chemical_formula_sum 'Os2 U'
_chemical_formula_weight 618.43
_chemical_name_systematic
;
Uranium diosmium
;
_space_group_crystal_system cubic
_space_group_IT_number 227
_space_group_name_Hall '-F 4vw 2vw 3'
_space_group_name_H-M_alt 'F d -3 m :2'
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.4979(2)
_cell_length_b 7.4979(2)
_cell_length_c 7.4979(2)
_cell_measurement_reflns_used 2037
_cell_measurement_temperature 100
_cell_measurement_theta_max 36.1624
_cell_measurement_theta_min 4.7088
_cell_volume 421.521(19)
_computing_cell_refinement
;
APEX5 (Bruker, 2023)
;
_computing_data_collection
;
APEX5 (Bruker, 2023)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2022)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_detector 'PHOTON III C14'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0827
_diffrn_reflns_av_unetI/netI 0.0230
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 2221
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 36.162
_diffrn_reflns_theta_min 4.709
_diffrn_source 'microfocus X-ray tube'
_diffrn_source_current 1.60
_diffrn_source_power 0.080
_diffrn_source_voltage 50.0
_exptl_absorpt_coefficient_mu 196.432
_exptl_absorpt_correction_T_max 0.1268
_exptl_absorpt_correction_T_min 0.0141
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'metallic grey'
_exptl_crystal_density_diffrn 19.490
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1952
_exptl_crystal_size_max 0.046
_exptl_crystal_size_mid 0.040
_exptl_crystal_size_min 0.034
_refine_diff_density_max 1.922
_refine_diff_density_min -2.159
_refine_ls_extinction_coef 0.00055(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.399
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 5
_refine_ls_number_reflns 69
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.399
_refine_ls_R_factor_all 0.0212
_refine_ls_R_factor_gt 0.0197
_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^)+(0.0161P)^2^+10.8153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0460
_refine_ls_wR_factor_ref 0.0468
_reflns_number_gt 66
_reflns_number_total 69
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4251.cif
_cod_data_source_block I
_cod_original_cell_volume 421.52(3)
_cod_original_sg_symbol_H-M 'F d -3 m'
_cod_database_code 1577477
_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_min 0.040
_shelx_estimated_absorpt_t_max 0.057
_shelx_hkl_file
;
-1 -1 -1 165.890 20.9550 3
-1 -1 -1 130.718 27.1002 4
-1 -1 -1 132.003 18.7904 5
-1 -1 1 199.534 16.1077 5
-1 1 -1 149.169 31.7395 3
-1 1 -1 171.158 34.1745 4
-1 1 -1 265.055 34.3323 5
-1 1 -1 136.561 22.0139 5
-1 1 1 199.104 17.7956 5
1 -1 -1 193.218 17.9959 5
1 -1 1 105.264 29.4227 3
1 -1 1 118.777 29.5076 4
1 1 -1 184.738 15.8555 5
1 1 1 152.405 26.1994 3
1 1 1 217.439 33.8204 4
1 1 1 126.004 17.6321 5
1 1 1 142.256 18.9961 5
-2 0 0 8.02079 5.08303 3
-2 0 0 0.78272 2.97215 4
-2 0 0 -1.3174 2.42024 5
0 -2 0 4.64756 2.07729 4
0 0 -2 1.44234 2.41957 4
0 0 -2 -1.5707 1.54468 5
0 0 -2 3.03058 2.36717 5
0 0 2 -0.4315 2.26545 3
0 0 2 0.79373 1.47781 5
0 0 2 0.67569 1.59273 5
0 2 0 0.96766 1.24885 3
0 2 0 2.16598 1.14883 5
2 0 0 8.92500 6.03005 3
2 0 0 5.02029 4.75150 4
2 0 0 3.76985 4.31291 5
-2 -2 0 2572.64 190.824 5
-2 0 -2 2215.70 211.843 3
-2 0 -2 2099.11 206.482 4
-2 0 -2 2124.59 199.117 5
-2 0 -2 1852.79 194.455 5
-2 0 2 2324.16 185.565 5
0 -2 -2 2142.96 185.433 5
0 -2 -2 2159.02 184.948 5
0 -2 2 2043.46 183.888 5
0 -2 2 2027.96 185.483 5
0 2 2 2113.16 187.356 5
0 2 2 2195.79 185.011 5
2 -2 0 2460.42 188.063 5
2 0 -2 2393.84 186.573 5
2 0 2 2414.05 220.244 3
2 0 2 2525.90 236.350 4
2 0 2 2694.59 212.596 5
2 0 2 2414.33 203.928 5
2 2 0 2122.60 200.151 5
-2 -2 -2 5310.22 487.437 5
-2 -2 -2 5443.53 482.780 5
-2 -2 2 6493.97 477.354 5
-2 2 -2 6191.88 492.576 5
-2 2 2 6262.70 480.426 5
2 -2 -2 5799.79 479.565 5
2 -2 2 5736.48 508.167 3
2 -2 2 6172.58 510.309 4
2 2 -2 6152.25 477.940 5
2 2 2 5496.34 483.904 5
2 2 2 5548.31 487.963 5
-3 -1 -1 5673.10 434.317 5
-3 -1 -1 5087.44 428.679 5
-3 1 -1 5622.24 426.836 5
-1 -3 -1 4502.55 409.130 5
-1 -3 -1 4519.55 406.891 5
-1 -1 -3 4715.20 412.321 5
-1 -1 -3 5019.79 412.419 5
-1 -1 3 5339.91 409.646 5
-1 1 -3 4958.80 415.270 5
-1 1 -3 4668.81 413.431 5
-1 1 3 5372.80 414.352 5
-1 3 1 5160.84 408.569 5
1 -3 -1 4826.55 408.157 5
1 -3 1 4497.25 411.789 5
1 -1 -3 5229.41 411.183 5
1 -1 -3 5438.79 411.216 5
1 -1 3 5118.81 422.110 4
1 -1 3 4941.27 415.635 5
1 -1 3 4818.60 414.088 5
1 1 -3 5103.45 409.566 5
1 1 -3 5713.53 410.353 5
1 1 3 4741.49 412.820 5
1 1 3 4682.02 411.208 5
1 3 1 4719.37 407.626 5
1 3 1 4355.92 408.356 5
3 -1 1 4906.57 421.088 5
3 1 -1 5912.97 414.926 5
3 1 1 4991.70 431.624 4
-3 -3 -1 140.182 29.4381 4
-3 -3 -1 199.709 40.9183 5
-3 -3 -1 114.008 21.4034 5
-3 -3 1 119.760 13.2381 5
-3 -1 -3 87.8104 29.6150 3
-3 -1 -3 83.2825 30.3087 4
-3 -1 -3 176.838 34.3383 5
-3 -1 -3 100.034 25.4089 5
-3 -1 3 97.4791 13.5478 5
-3 1 -3 143.544 44.6516 3
-3 1 -3 120.561 34.1761 4
-3 1 -3 154.571 36.3529 5
-3 1 -3 149.594 32.0483 5
-3 1 3 91.5941 14.2358 5
-3 3 -1 53.2439 19.9846 3
-3 3 -1 199.744 38.5393 4
-3 3 -1 114.679 24.4706 5
-1 -3 -3 66.5183 18.0632 3
-1 -3 -3 115.417 25.4168 4
-1 -3 -3 98.2727 18.0475 5
-1 -3 -3 97.6760 13.8549 5
-1 -3 3 90.0539 11.8065 5
-1 3 -3 80.0732 22.2523 3
-1 3 -3 61.2745 21.3587 4
-1 3 -3 127.239 26.2747 5
-1 3 -3 98.2141 20.3145 5
-1 3 3 113.016 14.9775 5
1 -3 -3 102.327 14.7739 5
1 -3 -3 120.560 15.9215 5
1 -3 3 105.090 25.5335 3
1 -3 3 162.419 28.1241 4
1 -3 3 79.8100 19.5638 5
1 3 -3 80.5473 12.0847 5
1 3 -3 87.9438 11.1654 5
1 3 3 93.1735 20.5966 3
1 3 3 106.330 15.6852 5
1 3 3 88.1705 14.2300 5
3 -3 -1 73.8558 18.9973 3
3 -3 -1 147.004 24.1727 4
3 -3 -1 91.7381 14.9284 5
3 -3 1 87.5764 31.6941 3
3 -3 1 82.8908 22.2982 4
3 -1 -3 89.9245 13.9381 5
3 -1 3 136.428 50.3646 3
3 -1 3 122.347 40.1239 4
3 -1 3 135.560 39.0202 5
3 1 -3 95.1648 13.7697 5
3 1 3 104.977 39.3510 3
3 1 3 189.596 58.9201 4
3 1 3 151.712 40.5116 5
3 1 3 184.565 39.0512 5
3 3 -1 116.086 16.3222 4
3 3 -1 133.200 31.7219 5
3 3 1 118.322 23.5707 3
3 3 1 130.084 44.0191 4
3 3 1 85.8629 20.4551 5
-3 -3 -3 3505.20 315.596 3
-3 -3 -3 3919.48 340.926 4
-3 -3 -3 3183.79 318.492 5
-3 -3 -3 3238.03 309.287 5
-3 -3 3 4006.11 302.622 5
-3 3 -3 4086.43 334.499 3
-3 3 -3 4142.45 329.455 4
-3 3 -3 3738.79 319.785 5
-3 3 -3 3919.27 320.109 5
3 -3 -3 3437.99 305.821 5
3 -3 3 3554.81 338.611 3
3 -3 3 4242.14 345.081 4
3 3 -3 3589.43 302.643 5
3 3 -3 3954.31 304.504 5
3 3 3 3902.64 334.359 3
3 3 3 3553.04 331.032 4
3 3 3 3346.00 311.922 5
3 3 3 3595.15 322.592 5
-4 0 0 1817.53 137.513 4
-4 0 0 1685.60 136.308 5
0 -4 0 1375.69 122.058 5
0 -4 0 1494.06 122.253 5
0 0 -4 1522.38 132.968 3
0 0 -4 1442.32 132.112 4
0 0 -4 1472.44 128.582 5
0 0 -4 1308.81 126.284 5
0 0 4 1361.59 128.061 5
0 0 4 1460.49 127.481 5
0 4 0 1355.88 123.507 5
4 0 0 1643.78 136.120 3
4 0 0 1494.77 136.050 4
4 0 0 1636.86 137.370 5
-4 0 -2 74.9272 26.8560 3
-4 0 -2 -1.1582 4.13427 4
-4 0 -2 4.70437 16.2136 5
-4 0 -2 1.45299 11.5188 5
-4 0 2 4.01819 5.96463 5
-2 -4 0 -0.6109 3.75056 5
-2 -4 0 4.72787 2.42576 5
-2 4 0 3.89350 5.62066 3
-2 4 0 -0.8607 3.50170 5
0 -2 -4 4.42551 5.36252 3
0 -2 -4 7.77722 6.98881 4
0 -2 -4 2.35162 3.92838 5
0 -2 -4 4.66785 4.73238 5
0 -2 4 -0.5937 4.14789 5
0 2 -4 -0.8202 3.21488 3
0 2 -4 2.67862 3.95993 4
0 2 -4 15.8821 7.07760 5
0 2 -4 3.34468 3.98981 5
0 2 4 3.98794 6.23054 5
2 -4 0 31.7033 13.3158 3
2 -4 0 0.29929 2.55568 4
2 -4 0 0.26212 3.71844 5
2 4 0 6.65579 5.04802 4
2 4 0 7.62233 2.91252 5
4 0 -2 11.2626 6.75224 4
4 0 -2 25.6317 9.05817 5
4 0 2 -0.3143 18.6535 5
-4 -2 0 11.8444 6.88586 4
-4 -2 0 0.67348 5.94420 5
-4 2 0 0.57873 3.56152 3
-4 2 0 4.98717 5.47433 4
-4 2 0 1.13292 6.66361 5
-2 0 -4 3.42412 8.42445 3
-2 0 -4 -1.8501 4.36309 4
-2 0 -4 6.82262 8.15414 5
-2 0 -4 -0.4797 7.76959 5
-2 0 4 1.01364 3.63846 5
0 -4 -2 6.52920 4.96182 4
0 -4 -2 3.30423 3.66951 5
0 -4 -2 4.85124 4.37943 5
0 -4 2 15.4012 3.81787 5
0 4 -2 6.76123 4.69430 3
0 4 -2 4.43932 5.96563 4
0 4 -2 2.91249 3.14531 5
0 4 -2 4.11923 2.63430 5
0 4 2 2.27762 3.49966 5
2 0 -4 -1.2089 3.38071 5
2 0 -4 2.23974 4.12547 5
2 0 4 -3.4574 3.72620 3
2 0 4 -2.8996 3.07040 4
2 0 4 -5.1266 8.26829 5
2 0 4 3.08914 6.97540 5
4 -2 0 14.5663 10.0905 3
4 -2 0 6.59977 7.20897 5
4 2 0 5.93275 5.35065 3
4 2 0 0.59058 3.80583 4
4 2 0 -6.6930 11.4373 5
-4 -2 -2 1529.81 136.694 3
-4 -2 -2 1298.14 143.389 4
-4 -2 -2 1678.98 156.780 5
-4 -2 -2 1465.25 142.445 5
-4 -2 2 1661.13 124.943 5
-4 2 -2 1205.63 143.638 3
-4 2 -2 1239.51 141.894 4
-4 2 -2 1471.44 143.765 5
-4 2 -2 1207.41 135.430 5
-4 2 2 1631.51 128.294 5
-2 -4 -2 1208.38 142.495 4
-2 -4 -2 1390.09 131.923 5
-2 -4 -2 1235.06 121.760 5
-2 -2 -4 1410.88 150.152 3
-2 -2 -4 1152.61 136.688 4
-2 -2 -4 1361.97 130.907 5
-2 -2 -4 1352.89 129.195 5
-2 -2 4 1541.23 123.382 5
-2 2 -4 1405.15 144.883 3
-2 2 -4 1233.34 138.264 4
-2 2 -4 1383.23 136.601 5
-2 2 -4 1164.51 130.438 5
-2 2 4 1691.63 128.205 5
-2 4 -2 1419.75 142.461 3
-2 4 -2 1468.56 136.882 4
-2 4 -2 1735.17 135.029 5
-2 4 -2 1219.25 130.295 5
-2 4 2 1403.30 123.394 5
2 -4 -2 1232.00 122.784 3
2 -4 2 1404.68 137.677 3
2 -4 2 1509.40 137.192 5
2 -2 -4 1663.75 128.551 5
2 -2 -4 1669.16 127.658 5
2 -2 4 1361.39 150.491 3
2 -2 4 1406.93 149.689 4
2 -2 4 1447.21 142.105 5
2 -2 4 1632.84 142.362 5
2 2 -4 1375.98 122.869 5
2 2 -4 1506.93 123.548 5
2 2 4 1454.61 151.345 3
2 2 4 1572.95 159.098 4
2 2 4 1407.97 130.912 5
2 2 4 1308.33 129.177 5
2 4 2 1550.43 138.660 3
2 4 2 1826.01 144.626 4
2 4 2 1387.50 123.793 5
2 4 2 1546.27 133.750 5
4 -2 -2 1540.74 128.266 3
4 -2 -2 1444.28 128.462 4
4 -2 2 1462.52 150.691 3
4 -2 2 1326.73 141.264 4
4 -2 2 1129.99 133.709 5
4 2 -2 1512.32 126.337 4
4 2 -2 1735.82 129.523 5
4 2 2 2020.45 189.799 4
-4 -4 0 8423.45 728.362 5
-4 -4 0 8607.34 736.999 5
-4 0 -4 9999.99 754.559 5
-4 0 -4 8909.08 743.900 5
-4 0 4 8534.85 728.468 5
-4 4 0 9868.32 735.805 5
0 -4 -4 9228.16 732.047 5
0 -4 -4 9536.82 730.587 5
0 -4 4 8087.13 726.243 5
0 -4 4 9687.23 736.913 5
0 4 -4 7896.85 732.512 5
0 4 4 9135.18 731.123 5
4 -4 0 8788.38 746.655 3
4 -4 0 9602.33 736.469 5
4 0 -4 9017.78 730.376 5
4 4 0 7700.00 749.833 5
-4 -4 -2 -2.6924 2.17731 4
-4 -4 -2 4.72562 41.8473 5
-4 -4 -2 0.05472 8.34369 5
-4 -2 -4 0.08898 9.33636 3
-4 -2 -4 5.25820 10.4183 4
-4 -2 -4 -5.2146 15.0529 5
-4 -2 -4 -1.8330 13.8993 5
-4 2 -4 2.67818 9.10890 3
-4 2 -4 4.07337 7.33917 4
-4 2 -4 -5.8066 14.9872 5
-4 2 -4 19.6814 15.0590 5
-4 2 4 -2.0077 4.57138 5
-4 4 -2 0.18924 8.83928 3
-4 4 -2 0.31119 6.57557 4
-4 4 -2 4.27309 11.6870 5
-4 4 2 0.53923 5.37659 5
-2 -4 -4 0.89261 3.61898 3
-2 -4 -4 6.27267 8.95131 4
-2 -4 -4 5.29069 8.74580 5
-2 -4 -4 2.12328 4.69085 5
-2 4 -4 100.614 31.4398 3
-2 4 -4 4.62182 7.34846 4
-2 4 -4 2.01374 12.5550 5
-2 4 -4 2.75210 9.61507 5
-2 4 4 2.34508 6.08739 5
2 -4 -4 27.9806 8.30600 3
2 -4 -4 -0.8155 4.95160 5
2 -4 -4 -1.7245 4.53195 5
2 -4 4 269.172 69.4288 4
2 -4 4 -5.6410 14.4508 5
2 4 -4 -0.9818 4.02214 5
2 4 -4 4.63396 4.30449 5
2 4 4 36.8811 17.4521 3
2 4 4 -3.2367 7.98298 5
4 -4 -2 1.87738 4.56372 3
4 -4 -2 2.53482 5.75732 5
4 -4 2 29.1251 17.5681 3
4 -2 -4 -1.0035 4.99513 5
4 -2 4 5.52488 23.5445 5
4 2 -4 0.54809 4.43117 5
4 2 -4 17.1934 8.12595 5
4 2 4 6.73522 12.6079 4
4 2 4 14.1743 23.6908 5
4 2 4 29.7521 26.1151 5
4 4 -2 1.13498 2.70012 4
4 4 -2 -1.6465 18.2271 5
4 4 2 21.8748 12.8777 3
4 4 2 0.12112 7.77871 4
4 4 2 2.53584 9.66453 5
-4 -4 -4 685.818 81.2700 3
-4 -4 -4 945.313 107.155 4
-4 -4 -4 821.071 98.1050 5
-4 -4 4 845.802 70.6811 5
-4 4 -4 1048.21 105.910 3
-4 4 -4 801.165 88.5889 4
-4 4 -4 770.643 86.1478 5
-4 4 -4 932.403 88.3946 5
-4 4 4 725.085 74.8256 5
4 -4 -4 774.162 75.0608 3
4 -4 -4 740.956 77.8048 5
4 -4 -4 700.808 74.0656 5
4 4 -4 813.379 71.2804 5
4 4 -4 786.435 74.2893 5
4 4 4 1007.59 130.523 3
4 4 4 705.521 100.466 4
4 4 4 787.822 85.0529 5
4 4 4 996.084 111.973 5
-5 -1 -1 3425.48 313.204 5
-5 -1 -1 3319.72 315.742 5
-5 -1 1 3977.05 303.260 5
-5 1 -1 3909.00 321.187 4
-5 1 -1 3912.71 317.768 5
-5 1 1 4049.52 305.967 5
-1 -5 -1 2960.19 302.263 4
-1 -5 -1 3343.00 297.400 5
-1 -5 -1 3703.26 293.838 5
-1 -1 -5 3744.46 321.003 3
-1 -1 -5 3720.64 304.321 5
-1 -1 -5 3559.46 303.060 5
-1 -1 5 3526.38 300.858 5
-1 -1 5 3477.85 298.656 5
-1 1 -5 3653.17 306.007 5
-1 1 -5 3635.37 304.061 5
-1 1 5 3666.62 300.262 5
-1 5 -1 2909.27 306.363 3
-1 5 -1 3856.12 294.709 5
-1 5 1 3740.44 296.254 5
1 -5 -1 3374.75 295.970 5
1 -5 -1 3646.15 295.781 5
1 -5 1 3009.97 298.442 4
1 -1 -5 3586.18 300.961 5
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-9 -3 -3 13.5964 35.7656 5
3 -3 -9 37.4398 19.3653 3
3 -3 -9 34.6436 18.3134 4
3 -3 -9 29.5230 29.7855 5
3 -3 -9 26.1841 16.7720 5
3 -3 9 7.82234 50.8729 5
3 3 -9 48.3645 25.7944 4
3 3 -9 57.7460 25.4358 5
3 3 9 42.3685 49.1493 5
3 3 9 81.3171 46.6456 5
3 9 -3 41.2577 14.8524 3
-3 9 3 34.5524 20.4905 5
3 -9 -3 25.9214 14.8562 4
3 -9 -3 21.5627 16.2840 5
3 -9 3 41.6860 24.8171 5
9 -3 3 59.3167 48.2165 5
-3 -3 -9 21.6303 19.4611 4
-3 -3 -9 26.8911 36.3945 5
-3 -3 -9 46.4611 37.3881 5
-3 3 -9 18.5396 32.1384 3
-3 3 -9 14.2058 22.9863 4
-3 3 -9 56.8319 42.4286 5
-3 3 9 45.5678 27.6612 5
-3 -3 -9 58.9430 25.6562 3
-9 -1 -5 981.474 129.013 3
-9 -5 1 1312.13 147.761 5
-9 5 -1 910.045 130.428 5
-1 -5 -9 1171.17 115.292 5
1 -9 -5 1081.73 100.824 5
-9 -1 -5 1237.93 127.398 4
1 9 5 1047.00 122.975 5
-5 1 -9 1373.78 132.858 3
-5 1 -9 1099.88 127.962 4
5 -1 -9 1043.39 109.375 5
-5 9 1 978.690 104.814 5
-1 -5 -9 1050.19 119.905 3
-1 -5 -9 1105.90 129.228 4
-1 -5 -9 848.611 134.826 5
-5 1 -9 1407.71 149.601 5
5 -1 -9 1354.10 120.461 3
5 1 9 2041.69 310.926 5
-5 1 -9 980.900 117.039 5
-1 5 9 1180.37 118.602 5
-9 -1 -5 1129.22 125.766 5
-1 9 -5 995.904 119.199 3
1 -5 9 1198.28 130.581 5
1 5 -9 1083.17 118.507 3
1 5 -9 1087.60 128.556 5
-9 -1 -5 1451.30 164.705 5
5 -9 1 1106.43 116.896 5
1 -9 -5 905.497 112.141 4
1 5 9 1134.88 120.929 5
-9 5 1 903.269 119.837 5
1 -5 -9 965.983 142.832 3
1 -5 -9 1019.67 110.963 5
1 -5 -9 935.967 109.826 5
-5 -1 -9 1222.02 165.811 4
-5 -1 -9 1362.31 147.069 5
-5 -1 -9 973.297 134.088 5
9 -5 1 853.562 118.956 5
5 -9 -1 826.144 103.176 5
-1 5 -9 967.278 117.818 4
-1 5 -9 1230.35 122.851 5
-5 9 -1 1150.90 112.884 5
5 1 -9 978.300 108.906 3
5 1 -9 1094.61 109.062 5
-1 9 5 1116.64 111.098 5
1 9 -5 1117.11 116.238 3
-1 -9 -5 994.637 98.5370 5
1 -5 -9 1181.98 124.385 4
-9 1 -5 1068.82 119.509 5
-9 1 -5 1065.99 119.229 5
-1 5 -9 929.909 123.555 3
-9 1 -5 1105.25 129.441 3
-9 -5 -1 1003.34 133.233 5
-9 3 5 15.8968 20.8570 5
-9 5 -3 20.6099 18.3519 4
5 -3 -9 52.6360 30.3819 5
-5 3 -9 36.9769 22.6516 3
-5 3 -9 64.2696 30.1869 4
-5 -9 -3 38.5285 20.1995 5
-9 -3 -5 34.6474 21.8372 4
-3 9 -5 59.2677 23.1575 3
-3 9 -5 22.6233 11.8903 4
5 -3 -9 52.0059 25.0078 5
-3 -5 -9 22.4008 21.5185 4
3 -9 -5 25.1788 13.0150 4
9 -3 5 -7.7023 63.1728 5
-9 5 -3 40.2094 22.0235 3
3 5 -9 16.8291 32.2566 5
5 -9 3 20.0482 36.8001 5
5 9 -3 31.0762 14.3399 3
5 -3 -9 31.6860 17.3126 3
-3 -5 -9 59.0765 30.6724 3
-3 9 -5 15.6037 23.1777 5
-3 5 9 10.7074 24.6927 5
5 3 9 36.7031 101.098 5
5 3 9 -56.236 78.3406 5
3 5 -9 21.1090 14.2420 3
3 5 -9 51.8842 21.5568 4
9 -5 -3 29.5145 29.8482 5
3 -5 -9 24.7574 29.8535 5
-5 -3 -9 38.0733 58.1820 5
3 -5 -9 14.8796 14.0783 3
-5 3 9 40.1584 25.2412 5
-9 3 -5 29.6650 21.0521 3
-9 3 -5 28.3022 16.5468 4
-9 3 -5 41.8614 35.4408 5
3 -5 -9 10.1771 27.2656 5
-5 -3 -9 42.8369 75.3615 5
-3 5 -9 20.9406 15.6370 4
-5 9 -3 26.5795 14.3580 3
-9 -5 -3 34.8180 22.7204 4
5 3 -9 29.5304 15.8132 3
3 9 -5 98.2337 27.3329 3
-5 9 -3 45.5848 31.6090 5
-9 5 3 67.6008 29.1436 5
-5 -3 -9 21.6544 18.9607 3
-5 -3 -9 12.7806 15.5161 4
-3 5 -9 11.7811 15.5021 3
3 -9 5 38.9118 27.0480 5
9 -3 -5 2.51268 27.6631 5
5 5 -9 11.0774 11.1016 3
5 9 -5 16.1607 11.0768 3
-9 -5 -5 17.9171 14.0329 4
-9 5 -5 28.6739 17.9318 3
-9 5 -5 3.10417 8.55420 4
-5 9 -5 8.69407 10.0404 4
5 -5 -9 11.1320 10.0934 3
-5 9 -5 13.8817 11.5480 3
5 5 -9 27.0469 14.5282 4
-5 -5 -9 20.5007 18.1645 3
-5 -5 -9 37.3977 27.6281 4
-5 5 -9 -0.4527 5.95965 3
-5 5 -9 11.8810 10.0412 4
-1 -7 -9 50.0173 27.3328 4
-7 1 -9 16.1749 13.7844 4
-1 9 -7 13.1473 14.1797 3
1 7 -9 17.9368 13.7074 4
-7 1 -9 60.0602 26.9879 3
-9 -1 -7 7.19201 12.9677 3
1 7 -9 43.8241 21.9324 3
-1 9 -7 30.9970 11.0679 4
-9 -1 -7 41.3747 21.0834 4
7 -1 -9 34.7158 19.7448 3
1 9 -7 36.1476 19.6314 3
1 -7 -9 28.5160 20.4309 4
-9 1 -7 22.2739 17.0376 3
7 1 -9 13.0859 11.9295 3
-7 -1 -9 87.0865 30.3340 3
-7 -1 -9 44.9254 20.8789 4
-9 1 -7 22.0920 14.5916 4
-1 7 -9 56.9893 20.8720 4
-1 7 -9 23.5393 20.2339 3
-3 9 -7 685.208 92.4744 3
-7 3 -9 766.006 92.1416 4
-9 -3 -7 784.518 103.114 3
7 -3 -9 1038.54 101.268 3
-7 3 -9 870.246 98.6541 3
-9 7 -3 751.497 91.6412 3
3 7 -9 701.324 84.1477 4
-3 9 -7 625.322 76.0021 4
3 7 -9 758.310 93.5651 3
-3 -7 -9 860.208 111.661 4
3 -7 -9 747.194 100.414 4
-3 7 -9 863.610 86.3246 4
-7 -3 -9 833.401 102.960 3
-7 -3 -9 879.513 100.797 4
3 9 -7 821.939 91.9827 3
-9 3 -7 786.933 95.1658 3
-9 3 -7 732.010 88.1519 4
7 3 -9 775.972 90.3467 3
5 7 -9 708.573 73.4808 4
7 9 -5 648.481 76.3790 3
5 7 -9 681.821 83.0215 3
-9 7 -5 595.792 73.5146 4
-5 9 -7 538.018 67.0291 4
-9 7 -5 606.213 75.6796 3
-7 5 -9 723.889 84.8010 3
-7 5 -9 675.509 77.2303 4
-5 9 -7 651.695 78.4068 3
-7 9 -5 515.791 70.9529 3
-9 5 -7 637.602 82.8794 3
-7 -5 -9 701.186 95.6700 3
-7 -5 -9 717.241 84.7546 4
-5 7 -9 719.117 121.491 3
-5 7 -9 872.594 98.6079 4
5 -7 -9 846.915 100.897 4
-9 5 -7 564.390 73.0985 4
5 9 -7 498.036 74.6260 3
7 5 -9 596.031 77.6308 3
7 5 -9 673.939 80.2391 4
-10 0 0 -47.050 32.9341 5
-10 0 0 -2.3604 51.4565 5
0 0 -10 -3.0175 5.85478 3
0 0 -10 0.80629 7.23361 4
0 0 -10 -8.6023 27.2358 5
0 0 -10 0.78359 34.1287 5
0 0 10 10.7693 29.1055 5
10 0 0 -21.715 39.7103 5
-10 0 -2 470.436 85.9670 4
-10 0 -2 304.093 69.4321 5
-10 0 -2 548.924 93.0823 5
0 -2 -10 419.443 83.5484 3
0 -2 -10 465.897 70.4547 5
0 -2 -10 430.539 71.1492 5
0 2 -10 367.320 74.3087 3
0 2 -10 400.931 74.2195 4
0 2 -10 431.861 70.9196 5
0 2 10 502.341 71.0863 5
2 -10 0 313.970 58.9599 5
10 0 2 455.078 88.5232 5
2 0 -10 485.119 78.5043 3
2 0 -10 394.124 58.5199 4
2 0 -10 368.921 58.5695 5
2 0 10 627.803 115.991 5
2 0 10 639.387 91.4182 5
10 -2 0 328.543 71.8558 5
-2 0 -10 478.979 82.3375 5
-2 0 -10 346.157 75.8711 5
0 10 -2 394.118 49.6091 3
-10 2 0 354.615 74.3773 5
-2 0 -10 400.243 84.6413 4
-10 -2 0 383.043 84.3255 5
-2 2 -10 1453.50 163.209 5
-2 2 -10 1515.26 166.844 4
10 -2 -2 1172.41 153.101 5
10 -2 2 1634.69 174.265 5
2 -2 10 1659.13 188.680 5
2 2 -10 1760.68 162.446 3
2 2 -10 1699.59 155.642 4
2 2 -10 1503.93 149.146 5
2 2 10 2151.38 237.984 5
2 2 10 1937.59 176.073 5
2 10 -2 1412.88 146.222 3
2 -2 -10 1424.90 145.870 5
2 -2 -10 1375.80 144.725 5
-10 -2 -2 1402.40 155.794 4
-10 -2 -2 1531.49 159.853 5
-10 2 -2 1343.44 162.727 5
-10 2 -2 1391.57 163.638 5
-10 2 2 1257.31 146.112 5
-2 -2 -10 1674.82 168.837 3
-2 -2 -10 1614.06 174.492 4
-2 -2 -10 1606.96 163.250 5
-2 2 -10 1484.70 167.211 3
2 -2 -10 1640.79 166.026 3
2 -2 -10 1622.64 160.932 4
-2 10 2 1369.15 135.640 5
2 -10 -2 1376.24 132.540 5
-2 2 10 1569.08 146.987 5
-2 10 -2 1352.15 138.022 3
0 -4 -10 3.62494 8.48656 3
-4 10 0 -5.0654 21.9177 5
-10 0 -4 9.32131 46.6220 5
-4 0 -10 11.6991 65.3602 5
0 -10 -4 6.59345 16.5314 5
0 10 -4 1.39541 4.38718 3
0 -4 -10 26.7076 20.2942 4
0 -4 -10 7.20523 36.7449 5
0 -4 -10 24.5115 43.2147 5
0 4 -10 -3.2988 3.72297 3
0 4 -10 3.23027 9.26791 4
0 4 10 18.0535 40.1536 5
4 -10 0 27.8966 31.6950 5
4 10 0 10.0615 6.45758 3
10 0 4 11.4408 62.2614 5
0 10 4 18.4701 41.0257 5
4 0 -10 -2.7900 4.02966 3
4 0 -10 -1.3991 4.20509 4
4 0 10 71.7365 103.582 5
-4 0 -10 7.64655 13.5047 4
-10 4 0 5.95214 45.9685 5
-4 0 -10 1.44979 9.79141 3
-2 -4 -10 359.640 65.8944 3
4 2 10 380.798 112.386 5
-2 4 10 449.748 70.9389 5
-4 2 -10 400.866 77.6049 3
-4 2 -10 376.231 77.2806 4
-10 -2 -4 371.572 77.9888 4
4 10 -2 328.009 43.1647 3
2 4 -10 285.134 56.6922 3
2 4 -10 407.341 69.5941 4
4 -10 2 391.995 61.0419 5
-2 -4 -10 278.991 65.6007 4
10 -2 4 248.940 87.2402 5
4 -2 -10 314.725 60.3436 4
10 -4 -2 328.832 72.2326 5
-2 10 -4 357.129 49.2621 3
-4 10 -2 299.441 52.5297 5
-4 -2 -10 342.528 65.0251 3
-2 4 -10 261.812 64.7698 3
-4 -2 -10 318.149 96.2882 5
2 -4 -10 413.755 99.6261 5
-4 -2 -10 492.218 97.8114 4
-10 2 -4 401.734 79.2744 5
4 2 -10 382.533 65.3602 4
-10 2 -4 369.713 78.1634 3
-4 10 -2 227.464 45.0910 3
2 -4 -10 275.095 62.1857 3
2 -4 -10 305.985 62.6398 4
2 -4 -10 318.236 65.1787 5
-2 4 -10 273.817 62.2218 4
-10 2 -4 357.484 69.7132 4
4 2 -10 347.112 61.9373 3
-10 2 -4 389.558 72.4354 5
-10 4 2 337.898 70.5083 5
2 10 -4 370.333 51.0607 3
-2 -10 -4 330.628 42.0146 5
-10 4 -4 0.30248 7.99227 3
4 -4 -10 -0.5384 5.95940 4
-10 -4 -4 4.91048 11.9966 4
4 4 -10 9.94441 10.6454 3
4 4 -10 9.12975 9.23267 4
-10 4 -4 1.10497 6.56078 4
-4 -4 -10 7.18880 9.88371 3
-4 -4 -10 1.08466 8.15426 4
-4 4 -10 5.94149 10.4377 3
-4 4 -10 -3.0018 3.95751 4
-4 10 -4 5.62931 6.70960 3
4 -4 -10 4.25867 6.76565 3
0 6 -10 258.842 55.5837 4
-10 0 -6 431.007 81.6576 3
-10 0 -6 210.637 47.2688 4
0 -6 -10 322.302 69.0355 4
0 6 -10 303.044 65.9687 3
0 10 -6 368.290 71.8686 3
6 0 -10 305.512 58.9010 3
-6 0 -10 242.550 57.6222 4
-6 0 -10 495.520 81.0158 3
-2 -6 -10 1139.58 137.932 4
-6 2 -10 1290.12 127.164 3
-10 -2 -6 1007.39 116.489 4
2 6 -10 978.399 111.651 4
6 10 -2 1055.90 104.400 3
-6 2 -10 1375.63 133.496 4
-2 10 -6 932.099 111.889 3
2 6 -10 924.687 115.957 3
-10 2 -6 1156.54 116.123 4
2 10 -6 984.722 114.143 3
-6 -2 -10 1067.60 120.226 3
-6 -2 -10 1308.66 136.986 4
-10 2 -6 912.745 115.899 3
6 2 -10 1058.24 113.249 3
-2 6 -10 814.330 119.778 3
-2 6 -10 1012.90 111.879 4
2 -6 -10 963.138 122.982 4
6 10 -4 160.000 35.0753 3
-4 10 -6 214.876 42.0367 3
4 6 -10 140.008 42.5726 3
4 6 -10 196.881 44.8948 4
-10 -4 -6 129.588 34.7365 4
6 -4 -10 217.363 50.5460 3
-10 6 -4 190.356 45.9486 4
-4 -6 -10 281.987 75.2681 4
-6 4 -10 232.437 47.6887 4
-10 6 -4 159.035 43.2122 3
-6 4 -10 240.576 52.5902 3
-6 -4 -10 248.625 57.8573 3
-6 -4 -10 309.858 70.7253 4
-6 10 -4 160.742 34.6379 3
-4 6 -10 190.392 73.0715 3
4 -6 -10 193.396 49.0269 4
4 10 -6 229.884 46.7718 3
-10 4 -6 221.165 49.9890 4
6 4 -10 155.202 39.0476 3
6 4 -10 293.375 67.3947 4
-1 -1 -11 1325.17 143.923 3
-1 -1 -11 1037.18 128.682 4
-1 1 -11 967.618 130.667 3
-1 1 -11 1015.74 128.177 4
1 -1 -11 1186.62 140.130 3
1 -1 -11 890.952 120.120 4
1 1 -11 1123.62 130.436 3
1 1 -11 1087.75 122.722 4
-11 -1 -3 43.2256 24.8293 4
3 -1 -11 28.0945 20.7429 3
-1 -3 -11 26.0629 18.8098 3
-1 -3 -11 22.0990 19.2474 4
1 3 -11 31.0692 21.4025 3
-3 1 -11 36.3364 24.7220 3
-3 1 -11 22.8248 20.0423 4
3 -1 -11 30.0155 18.6838 4
1 3 -11 35.3644 23.2879 4
-1 3 -11 11.2438 14.8437 3
3 1 -11 28.9993 18.9736 3
3 1 -11 29.7480 17.9118 4
-11 1 -3 15.6741 16.1795 4
1 -3 -11 20.6915 15.9856 4
1 -3 -11 31.6121 30.1542 3
1 11 -3 15.4870 11.2979 3
-3 -1 -11 20.3363 18.2007 4
-1 3 -11 29.2819 20.5677 4
-3 -1 -11 30.1019 22.7445 3
-3 -3 -11 755.204 92.5441 3
3 11 -3 755.229 85.6791 3
-11 3 -3 737.569 96.7701 4
3 3 -11 696.633 91.2150 3
3 3 -11 756.504 93.7315 4
3 -3 -11 1053.53 117.220 3
3 -3 -11 821.003 98.5731 4
-3 3 -11 674.725 96.5598 3
-3 3 -11 749.591 100.812 4
-11 -3 -3 693.117 97.1327 4
-3 -3 -11 636.044 115.733 4
1 5 -11 8.70480 9.70481 4
1 5 -11 22.2876 22.7657 3
-11 -1 -5 3.63667 8.23400 4
5 -1 -11 34.8655 24.5582 4
-1 -5 -11 33.3261 27.0863 3
-1 -5 -11 40.5815 24.1155 4
-1 11 -5 15.4034 12.2452 3
-5 1 -11 28.8665 21.2803 4
5 -1 -11 23.6290 20.0722 3
-5 1 -11 18.5414 15.4742 3
-1 5 -11 33.1313 18.8953 4
5 1 -11 27.1213 23.1553 4
5 1 -11 39.1475 20.3158 3
-11 1 -5 16.4736 11.5589 4
-1 5 -11 32.5224 32.3519 3
1 11 -5 19.2336 14.4913 3
1 -5 -11 31.7430 19.7878 4
-5 -1 -11 8.27044 13.7736 4
-5 -1 -11 18.2632 15.8417 3
5 11 -3 563.160 71.5851 3
5 -3 -11 788.456 97.6312 3
-3 -5 -11 572.538 103.408 4
-5 3 -11 729.454 90.1599 3
-5 3 -11 721.144 89.2976 4
-3 -5 -11 640.844 88.1064 3
-11 -3 -5 625.400 86.6163 4
5 -3 -11 816.815 104.276 4
3 -5 -11 690.302 91.9773 4
-5 -3 -11 667.157 84.0895 3
-5 -3 -11 747.332 99.9578 4
-3 5 -11 461.414 89.6670 3
-3 5 -11 654.643 81.1981 4
3 11 -5 574.178 78.2090 3
-11 3 -5 576.477 82.2347 4
-11 3 -5 650.169 85.3887 3
5 3 -11 596.597 78.5335 3
5 3 -11 708.218 84.8569 4
0 0 -12 193.193 60.9736 3
0 0 -12 266.846 62.6917 4
0 -2 -12 22.3333 20.0218 3
0 -2 -12 18.3926 15.7539 4
0 2 -12 -0.0888 6.18364 3
0 2 -12 6.22513 17.3190 4
-2 0 -12 13.8895 15.7223 3
-2 0 -12 0.63024 12.0820 4
2 0 -12 2.43667 6.76262 3
2 0 -12 -1.7389 4.94568 4
-2 -2 -12 269.005 65.0092 3
-2 -2 -12 149.660 60.3595 4
-2 2 -12 190.509 55.8657 4
2 -2 -12 172.279 70.6826 4
2 2 -12 258.029 63.3824 4
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type numerical
_exptl_absorpt_correction_T_max 0.1268
_exptl_absorpt_correction_T_min 0.0141
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71073 7.504 7.506 7.510 90.036 89.971 89.988
)
;
_shelx_hkl_checksum 50545
_shelx_res_file
;
TITL 2_a.res in Fd-3m
2_a.res
created by SHELXL-2019/3 at 14:19:10 on 18-Nov-2025
REM Old TITL 2 in Fd-3m
REM SHELXT solution in Fd-3m: R1 0.035, Rweak 0.000, Alpha 0.007
REM 1.532 for 5 systematic absences, Orientation as input
REM Formula found by SHELXT: U
CELL 0.71073 7.4979 7.4979 7.4979 90.000 90.000 90.000
ZERR 8.000 0.0002 0.0002 0.0002 0.000 0.000 0.000
LATT 4
SYMM 3/4-X, 1/4-Y, 1/2+Z
SYMM 1/4-X, 1/2+Y, 3/4-Z
SYMM 1/2+X, 3/4-Y, 1/4-Z
SYMM Z, X, Y
SYMM 1/2+Z, 3/4-X, 1/4-Y
SYMM 3/4-Z, 1/4-X, 1/2+Y
SYMM 1/4-Z, 1/2+X, 3/4-Y
SYMM Y, Z, X
SYMM 1/4-Y, 1/2+Z, 3/4-X
SYMM 1/2+Y, 3/4-Z, 1/4-X
SYMM 3/4-Y, 1/4-Z, 1/2+X
SYMM 3/4+Y, 1/4+X, 1/2-Z
SYMM -Y, -X, -Z
SYMM 1/4+Y, 1/2-X, 3/4+Z
SYMM 1/2-Y, 3/4+X, 1/4+Z
SYMM 3/4+X, 1/4+Z, 1/2-Y
SYMM 1/2-X, 3/4+Z, 1/4+Y
SYMM -X, -Z, -Y
SYMM 1/4+X, 1/2-Z, 3/4+Y
SYMM 3/4+Z, 1/4+Y, 1/2-X
SYMM 1/4+Z, 1/2-Y, 3/4+X
SYMM 1/2-Z, 3/4+Y, 1/4+X
SYMM -Z, -Y, -X
SFAC OS U
UNIT 16 8
TEMP -173.150
SIZE 0.034 0.04 0.046
L.S. 10
BOND
LIST 4
TEMP -173.15
CONF
ACTA
CONN 50 U1 Os1
EQIV $1 1-y,-3/4+x,1/4+z
BOND U1 U1_$1
FMAP 2
PLAN 20
WGHT 0.016100 10.815309
EXTI 0.000547
FVAR 0.09191
U1 2 0.875000 0.375000 0.375000 10.04167 0.00880 0.00880 =
0.00880 0.00000 0.00000 0.00000
OS1 1 0.500000 0.250000 0.250000 10.08333 0.00824 0.00824 =
0.00824 -0.00062 0.00062 0.00062
REM
REM 2_a.hkl
REM
HKLF 4
REM 2_a.res in Fd-3m
REM wR2 = 0.0468, GooF = S = 1.399, Restrained GooF = 1.399 for all data
REM R1 = 0.0197 for 66 Fo > 4sig(Fo) and 0.0212 for all 69 data
REM 5 parameters refined using 0 restraints
END
WGHT 0.0161 10.8210
REM Highest difference peak 1.922, deepest hole -2.159, 1-sigma level 0.535
Q1 1 0.8750 0.3750 0.4820 10.25000 0.05 1.92
Q2 1 0.7490 0.5010 0.5010 10.16667 0.05 1.83
Q3 1 0.4199 0.2526 0.2526 10.50000 0.05 1.68
Q4 1 0.3723 0.1250 0.1250 10.25000 0.05 1.51
Q5 1 0.6250 0.1250 0.1250 10.04167 0.05 1.50
Q6 1 0.6250 0.1250 0.2555 10.25000 0.05 1.38
Q7 1 0.7075 0.2075 0.3734 10.50000 0.05 1.21
Q8 1 0.9835 0.3334 0.3857 11.00000 0.05 1.19
Q9 1 0.3365 0.2620 0.1398 11.00000 0.05 0.81
;
_shelx_res_checksum 91653
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.875000 0.375000 0.375000 0.0088(3) Uani d 1 . .
Os Os1 0.500000 0.250000 0.250000 0.0082(3) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U1 0.0088(3) 0.0088(3) 0.0088(3) 0.000 0.000 0.000
Os1 0.0082(3) 0.0082(3) 0.0082(3) 0.00062(12) 0.00062(12) -0.00062(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Os1 U1 Os1 27_644 . 50.5 ?
Os1 U1 Os1 27_644 50_554 50.5 ?
Os1 U1 Os1 . 50_554 50.5 ?
Os1 U1 Os1 27_644 74 144.9 ?
Os1 U1 Os1 . 74 95.2 ?
Os1 U1 Os1 50_554 74 117.0 ?
Os1 U1 Os1 27_644 26_654 95.2 ?
Os1 U1 Os1 . 26_654 144.9 ?
Os1 U1 Os1 50_554 26_654 117.0 ?
Os1 U1 Os1 74 26_654 117.0 ?
Os1 U1 Os1 27_644 73 95.2 ?
Os1 U1 Os1 . 73 117.0 ?
Os1 U1 Os1 50_554 73 144.9 ?
Os1 U1 Os1 74 73 95.2 ?
Os1 U1 Os1 26_654 73 50.5 ?
Os1 U1 Os1 27_644 49 144.9 ?
Os1 U1 Os1 . 49 117.0 ?
Os1 U1 Os1 50_554 49 95.2 ?
Os1 U1 Os1 74 49 50.5 ?
Os1 U1 Os1 26_654 49 95.2 ?
Os1 U1 Os1 73 49 117.0 ?
Os1 U1 Os1 27_644 75_645 117.0 ?
Os1 U1 Os1 . 75_645 144.9 ?
Os1 U1 Os1 50_554 75_645 95.2 ?
Os1 U1 Os1 74 75_645 95.2 ?
Os1 U1 Os1 26_654 75_645 50.5 ?
Os1 U1 Os1 73 75_645 95.2 ?
Os1 U1 Os1 49 75_645 50.5 ?
Os1 U1 Os1 27_644 3_655 117.0 ?
Os1 U1 Os1 . 3_655 95.2 ?
Os1 U1 Os1 50_554 3_655 144.9 ?
Os1 U1 Os1 74 3_655 50.5 ?
Os1 U1 Os1 26_654 3_655 95.2 ?
Os1 U1 Os1 73 3_655 50.5 ?
Os1 U1 Os1 49 3_655 95.2 ?
Os1 U1 Os1 75_645 3_655 117.0 ?
Os1 U1 Os1 27_644 52_455 95.2 ?
Os1 U1 Os1 . 52_455 50.5 ?
Os1 U1 Os1 50_554 52_455 95.2 ?
Os1 U1 Os1 74 52_455 50.5 ?
Os1 U1 Os1 26_654 52_455 144.9 ?
Os1 U1 Os1 73 52_455 95.2 ?
Os1 U1 Os1 49 52_455 95.2 ?
Os1 U1 Os1 75_645 52_455 144.9 ?
Os1 U1 Os1 3_655 52_455 50.5 ?
Os1 U1 Os1 27_644 28_545 95.2160(10) ?
Os1 U1 Os1 . 28_545 95.2 ?
Os1 U1 Os1 50_554 28_545 50.5 ?
Os1 U1 Os1 74 28_545 95.2 ?
Os1 U1 Os1 26_654 28_545 95.2 ?
Os1 U1 Os1 73 28_545 144.9 ?
Os1 U1 Os1 49 28_545 50.5 ?
Os1 U1 Os1 75_645 28_545 50.5 ?
Os1 U1 Os1 3_655 28_545 144.9 ?
Os1 U1 Os1 52_455 28_545 117.0 ?
Os1 U1 Os1 27_644 4 50.5 ?
Os1 U1 Os1 . 4 95.2 ?
Os1 U1 Os1 50_554 4 95.2160(10) ?
Os1 U1 Os1 74 4 144.9 ?
Os1 U1 Os1 26_654 4 50.5 ?
Os1 U1 Os1 73 4 50.5 ?
Os1 U1 Os1 49 4 144.9 ?
Os1 U1 Os1 75_645 4 95.2 ?
Os1 U1 Os1 3_655 4 95.2 ?
Os1 U1 Os1 52_455 4 117.0 ?
Os1 U1 Os1 28_545 4 117.0 ?
Os1 U1 U1 27_644 97_766 150.5 ?
Os1 U1 U1 . 97_766 150.5 ?
Os1 U1 U1 50_554 97_766 150.5 ?
Os1 U1 U1 74 97_766 58.5 ?
Os1 U1 U1 26_654 97_766 58.5 ?
Os1 U1 U1 73 97_766 58.5 ?
Os1 U1 U1 49 97_766 58.5 ?
Os1 U1 U1 75_645 97_766 58.5 ?
Os1 U1 U1 3_655 97_766 58.5 ?
Os1 U1 U1 52_455 97_766 100.0250(10) ?
Os1 U1 U1 28_545 97_766 100.0 ?
Os1 U1 U1 4 97_766 100.0 ?
Os1 U1 U1 27_644 88_535 100.0 ?
Os1 U1 U1 . 88_535 58.5180(10) ?
Os1 U1 U1 50_554 88_535 58.5180(10) ?
Os1 U1 U1 74 88_535 58.5 ?
Os1 U1 U1 26_654 88_535 150.5 ?
Os1 U1 U1 73 88_535 150.5 ?
Os1 U1 U1 49 88_535 58.5 ?
Os1 U1 U1 75_645 88_535 100.0 ?
Os1 U1 U1 3_655 88_535 100.0 ?
Os1 U1 U1 52_455 88_535 58.5 ?
Os1 U1 U1 28_545 88_535 58.5 ?
Os1 U1 U1 4 88_535 150.5 ?
U1 U1 U1 97_766 88_535 109.4710(10) ?
Os1 U1 U1 27_644 121_755 58.5 ?
Os1 U1 U1 . 121_755 100.0 ?
Os1 U1 U1 50_554 121_755 58.5 ?
Os1 U1 U1 74 121_755 150.5 ?
Os1 U1 U1 26_654 121_755 58.5180(10) ?
Os1 U1 U1 73 121_755 100.0250(10) ?
Os1 U1 U1 49 121_755 100.0250(10) ?
Os1 U1 U1 75_645 121_755 58.5180(10) ?
Os1 U1 U1 3_655 121_755 150.5 ?
Os1 U1 U1 52_455 121_755 150.5 ?
Os1 U1 U1 28_545 121_755 58.5 ?
Os1 U1 U1 4 121_755 58.5 ?
U1 U1 U1 97_766 121_755 109.4710(10) ?
U1 U1 U1 88_535 121_755 109.5 ?
Os1 U1 U1 27_644 145_665 58.5 ?
Os1 U1 U1 . 145_665 58.5 ?
Os1 U1 U1 50_554 145_665 100.0 ?
Os1 U1 U1 74 145_665 100.0 ?
Os1 U1 U1 26_654 145_665 100.0250(10) ?
Os1 U1 U1 73 145_665 58.5 ?
Os1 U1 U1 49 145_665 150.5 ?
Os1 U1 U1 75_645 145_665 150.5 ?
Os1 U1 U1 3_655 145_665 58.5 ?
Os1 U1 U1 52_455 145_665 58.5 ?
Os1 U1 U1 28_545 145_665 150.5 ?
Os1 U1 U1 4 145_665 58.5 ?
U1 U1 U1 97_766 145_665 109.4710(10) ?
U1 U1 U1 88_535 145_665 109.5 ?
U1 U1 U1 121_755 145_665 109.5 ?
Os1 Os1 Os1 76_445 52_455 180.0 ?
Os1 Os1 Os1 76_445 75_545 120.0 ?
Os1 Os1 Os1 52_455 75_545 60.0 ?
Os1 Os1 Os1 76_445 27_644 60.0 ?
Os1 Os1 Os1 52_455 27_644 120.0 ?
Os1 Os1 Os1 75_545 27_644 180.0 ?
Os1 Os1 Os1 76_445 50_554 60.0 ?
Os1 Os1 Os1 52_455 50_554 120.0 ?
Os1 Os1 Os1 75_545 50_554 120.0 ?
Os1 Os1 Os1 27_644 50_554 60.0 ?
Os1 Os1 Os1 76_445 26_554 120.0 ?
Os1 Os1 Os1 52_455 26_554 60.0 ?
Os1 Os1 Os1 75_545 26_554 60.0 ?
Os1 Os1 Os1 27_644 26_554 120.0 ?
Os1 Os1 Os1 50_554 26_554 180.0 ?
Os1 Os1 U1 76_445 . 115.2 ?
Os1 Os1 U1 52_455 . 64.8 ?
Os1 Os1 U1 75_545 . 115.2 ?
Os1 Os1 U1 27_644 . 64.8 ?
Os1 Os1 U1 50_554 . 64.8 ?
Os1 Os1 U1 26_554 . 115.2 ?
Os1 Os1 U1 76_445 121_655 64.8 ?
Os1 Os1 U1 52_455 121_655 115.2 ?
Os1 Os1 U1 75_545 121_655 64.8 ?
Os1 Os1 U1 27_644 121_655 115.2 ?
Os1 Os1 U1 50_554 121_655 115.2 ?
Os1 Os1 U1 26_554 121_655 64.8 ?
U1 Os1 U1 . 121_655 180.0 ?
Os1 Os1 U1 76_445 145_665 115.2 ?
Os1 Os1 U1 52_455 145_665 64.8 ?
Os1 Os1 U1 75_545 145_665 115.2 ?
Os1 Os1 U1 27_644 145_665 64.8 ?
Os1 Os1 U1 50_554 145_665 115.2 ?
Os1 Os1 U1 26_554 145_665 64.8 ?
U1 Os1 U1 . 145_665 63.0 ?
U1 Os1 U1 121_655 145_665 117.0 ?
Os1 Os1 U1 76_445 73_445 64.8 ?
Os1 Os1 U1 52_455 73_445 115.2390(10) ?
Os1 Os1 U1 75_545 73_445 64.8 ?
Os1 Os1 U1 27_644 73_445 115.2 ?
Os1 Os1 U1 50_554 73_445 64.8 ?
Os1 Os1 U1 26_554 73_445 115.2 ?
U1 Os1 U1 . 73_445 117.0 ?
U1 Os1 U1 121_655 73_445 63.0 ?
U1 Os1 U1 145_665 73_445 180.0 ?
Os1 Os1 U1 76_445 49_454 64.8 ?
Os1 Os1 U1 52_455 49_454 115.2 ?
Os1 Os1 U1 75_545 49_454 115.2 ?
Os1 Os1 U1 27_644 49_454 64.8 ?
Os1 Os1 U1 50_554 49_454 115.2 ?
Os1 Os1 U1 26_554 49_454 64.8 ?
U1 Os1 U1 . 49_454 117.0 ?
U1 Os1 U1 121_655 49_454 63.0 ?
U1 Os1 U1 145_665 49_454 63.0 ?
U1 Os1 U1 73_445 49_454 117.0 ?
Os1 Os1 U1 76_445 88_535 115.2 ?
Os1 Os1 U1 52_455 88_535 64.8 ?
Os1 Os1 U1 75_545 88_535 64.8 ?
Os1 Os1 U1 27_644 88_535 115.2 ?
Os1 Os1 U1 50_554 88_535 64.8 ?
Os1 Os1 U1 26_554 88_535 115.2 ?
U1 Os1 U1 . 88_535 63.0 ?
U1 Os1 U1 121_655 88_535 117.0 ?
U1 Os1 U1 145_665 88_535 117.0 ?
U1 Os1 U1 73_445 88_535 63.0 ?
U1 Os1 U1 49_454 88_535 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 Os1 27_644 3.10847(8) ?
U1 Os1 . 3.10847(8) ?
U1 Os1 50_554 3.10847(8) ?
U1 Os1 74 3.10846(8) ?
U1 Os1 26_654 3.10847(8) ?
U1 Os1 73 3.10847(8) ?
U1 Os1 49 3.10847(8) ?
U1 Os1 75_645 3.10847(8) ?
U1 Os1 3_655 3.10847(8) ?
U1 Os1 52_455 3.10846(8) ?
U1 Os1 28_545 3.10846(8) ?
U1 Os1 4 3.10847(8) ?
U1 U1 97_766 3.24669(8) ?
U1 U1 88_535 3.24669(9) ?
U1 U1 121_755 3.24669(8) ?
U1 U1 145_665 3.24669(9) ?
Os1 Os1 76_445 2.65091(7) ?
Os1 Os1 52_455 2.65091(7) ?
Os1 Os1 75_545 2.65091(7) ?
Os1 Os1 27_644 2.65091(7) ?
Os1 Os1 50_554 2.65091(7) ?
Os1 Os1 26_554 2.65091(7) ?