#------------------------------------------------------------------------------
#$Date: 2022-01-29 05:01:34 +0200 (Sat, 29 Jan 2022) $
#$Revision: 272345 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244023.hkl $
#------------------------------------------------------------------------------
#
# 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_2244023
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.5089
_cell_length_b                   10.5089
_cell_length_c                   10.5089
_exptl_crystal_F_000             600.00
_reflns_d_resolution_high        0.7269
_cod_data_source_file            wm5624Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' shi_4948_ilgu_auto_a.res in Pm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            327.63
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
0 0 1 1122.88 1258.78 97.45 o
0 1 1 12262.02 9633.22 182.34 o
1 1 1 15645.87 14948.87 474.32 o
0 0 2 101937.41 89260.20 1159.55 o
0 1 2 4178.09 4376.87 107.60 o
1 1 2 5509.58 6008.43 123.22 o
0 2 2 73175.20 77478.05 788.33 o
1 2 2 5188.21 4834.22 153.62 o
2 2 2 15541.76 13959.17 647.29 o
0 0 3 594.62 1126.94 162.21 o
0 1 3 12723.38 15007.10 264.46 o
1 1 3 17253.10 17853.21 259.02 o
0 2 3 600.11 531.15 50.29 o
1 2 3 2731.50 2309.36 72.35 o
2 2 3 2894.77 3544.00 191.44 o
0 3 3 4015.13 2979.83 167.70 o
1 3 3 17437.89 18552.34 293.52 o
2 3 3 3232.88 3407.11 201.13 o
3 3 3 10826.92 11102.85 718.52 o
0 0 4 107344.48 109482.55 1826.74 o
0 1 4 936.42 1061.42 81.91 o
1 1 4 6249.44 6688.17 185.87 o
0 2 4 51027.22 51635.91 524.73 o
1 2 4 1782.46 1638.35 68.64 o
2 2 4 32996.39 34134.36 411.25 o
0 3 4 570.43 581.86 86.05 o
1 3 4 3811.47 3750.71 110.46 o
2 3 4 1345.02 1162.46 58.36 o
3 3 4 2736.14 2713.59 266.59 o
0 4 4 54290.14 57266.73 978.75 o
1 4 4 1300.46 1000.30 81.92 o
2 4 4 29335.54 28686.84 436.49 o
3 4 4 623.67 654.42 127.32 o
4 4 4 28714.95 28673.50 1649.47 o
0 0 5 225.15 297.46 119.14 o
0 1 5 7942.40 7829.77 246.88 o
1 1 5 9566.74 9012.08 251.23 o
0 2 5 1856.83 2167.02 154.88 o
1 2 5 4363.39 4517.52 125.07 o
2 2 5 1538.29 1446.61 111.15 o
0 3 5 8188.92 8566.74 301.71 o
1 3 5 7818.10 7813.60 204.66 o
2 3 5 1825.57 1849.90 89.22 o
3 3 5 9582.86 9918.85 317.77 o
0 4 5 975.54 1001.89 116.65 o
1 4 5 3471.56 3598.56 131.78 o
2 4 5 853.32 1097.68 68.94 o
3 4 5 2983.70 3173.08 214.05 o
4 4 5 486.30 663.34 133.88 o
0 5 5 3393.40 3476.30 271.45 o
1 5 5 6079.13 6023.52 236.63 o
2 5 5 3083.91 2815.56 167.37 o
3 5 5 4874.06 4588.42 360.54 o
4 5 5 2114.74 2101.07 253.22 o
5 5 5 4842.31 4454.53 618.11 o
0 0 6 54861.68 54374.55 1310.28 o
0 1 6 1033.49 1089.28 156.39 o
1 1 6 3253.51 3649.52 205.78 o
0 2 6 33423.55 34400.50 626.20 o
1 2 6 1588.94 1419.59 131.17 o
2 2 6 20851.23 21295.52 506.89 o
0 3 6 1286.14 1199.73 151.75 o
1 3 6 2951.23 2995.76 138.59 o
2 3 6 573.49 643.05 95.51 o
3 3 6 1672.06 1894.38 138.86 o
0 4 6 28670.82 29029.82 611.59 o
1 4 6 927.66 771.39 79.93 o
2 4 6 20757.22 21104.86 380.69 o
3 4 6 519.07 499.62 61.76 o
4 4 6 17645.39 18007.05 755.40 o
0 5 6 424.76 522.46 78.37 o
1 5 6 2061.62 2475.89 123.51 o
2 5 6 762.71 927.80 91.41 o
3 5 6 2030.90 2038.32 177.14 o
4 5 6 373.27 287.45 70.67 o
5 5 6 1060.22 1245.94 195.43 o
0 6 6 20724.43 20350.82 635.90 o
1 6 6 639.28 440.87 75.93 o
2 6 6 12627.14 12992.59 423.28 o
3 6 6 588.82 536.39 146.40 o
4 6 6 13011.52 12081.68 722.89 o
5 6 6 208.19 244.29 79.83 o
6 6 6 8917.11 8722.36 962.65 o
0 0 7 479.37 646.94 195.34 o
0 1 7 3576.13 3587.77 492.67 o
1 1 7 8048.71 8478.31 341.66 o
0 2 7 449.75 520.69 104.59 o
1 2 7 1499.59 1513.32 103.93 o
2 2 7 672.27 860.02 107.64 o
0 3 7 2433.26 2686.16 205.44 o
1 3 7 7297.77 7150.92 263.21 o
2 3 7 1532.95 1486.09 101.63 o
3 3 7 5876.46 5644.37 261.76 o
0 4 7 390.61 380.14 93.64 o
1 4 7 1832.41 1993.95 139.02 o
2 4 7 426.91 471.99 57.66 o
3 4 7 1329.62 1256.20 97.96 o
4 4 7 229.80 262.53 117.33 o
0 5 7 2768.10 2757.45 204.41 o
1 5 7 4707.05 4548.50 220.31 o
2 5 7 1005.26 883.62 99.74 o
3 5 7 4534.78 4329.87 330.54 o
4 5 7 1219.59 1464.77 176.77 o
5 5 7 3186.73 2862.01 336.51 o
0 6 7 433.41 585.02 108.22 o
1 6 7 1231.12 1414.99 143.52 o
2 6 7 257.12 271.99 81.35 o
3 6 7 892.54 951.42 122.36 o
4 6 7 258.71 267.61 91.34 o
5 6 7 684.45 542.55 82.79 o
6 6 7 97.42 71.89 82.58 o
0 7 7 1166.50 1055.41 277.39 o
1 7 7 3419.45 3426.88 339.10 o
2 7 7 903.55 711.78 180.97 o
3 7 7 2808.88 2728.36 356.62 o
4 7 7 513.86 409.28 157.26 o
5 7 7 2474.35 1875.22 266.37 o
6 7 7 381.54 301.32 106.11 o
7 7 7 1556.29 1955.64 766.16 o
0 0 8 18259.82 19450.30 1136.42 o
0 1 8 1083.59 954.30 260.56 o
1 1 8 1033.46 890.39 123.96 o
0 2 8 13947.03 14520.51 565.14 o
1 2 8 751.81 743.09 147.41 o
2 2 8 8814.43 9337.57 368.77 o
0 3 8 466.96 921.32 156.07 o
1 3 8 617.65 805.84 93.18 o
2 3 8 964.96 905.44 146.74 o
3 3 8 750.32 648.98 126.52 o
0 4 8 13023.91 12528.53 592.12 o
1 4 8 783.65 672.75 108.70 o
2 4 8 8674.81 9049.35 328.53 o
3 4 8 543.17 466.26 92.28 o
4 4 8 8492.29 8360.97 633.16 o
0 5 8 864.98 1036.32 185.42 o
1 5 8 719.02 815.01 110.73 o
2 5 8 330.88 455.57 111.70 o
3 5 8 326.19 334.04 90.95 o
4 5 8 346.51 292.71 86.86 o
5 5 8 448.43 505.82 179.29 o
0 6 8 7905.90 8558.77 480.12 o
1 6 8 597.26 510.68 85.20 o
2 6 8 6615.72 6449.16 408.25 o
3 6 8 296.07 139.20 66.92 o
4 6 8 6144.70 6224.38 387.71 o
5 6 8 276.96 251.91 78.27 o
6 6 8 4490.13 4292.81 449.55 o
0 7 8 309.52 537.60 186.52 o
1 7 8 402.69 365.87 100.03 o
2 7 8 292.14 259.12 110.94 o
3 7 8 311.13 250.25 105.17 o
4 7 8 206.20 188.39 70.63 o
5 7 8 127.02 145.22 52.38 o
6 7 8 135.62 166.29 67.62 o
7 7 8 44.36 100.56 88.54 o
0 8 8 4576.78 5551.11 1169.97 o
1 8 8 310.08 28.19 325.54 o
2 8 8 2591.57 2920.91 451.10 o
3 8 8 292.31 191.83 97.75 o
4 8 8 3170.18 3125.72 425.19 o
5 8 8 105.29 27.90 87.67 o
6 8 8 2795.74 2450.85 362.32 o
7 8 8 205.19 172.91 90.34 o
0 0 9 186.78 309.26 179.40 o
0 1 9 2511.27 2737.67 335.54 o
1 1 9 3128.75 3333.08 267.77 o
0 2 9 107.13 111.83 66.80 o
1 2 9 1341.26 1521.09 158.20 o
2 2 9 270.60 196.94 74.40 o
0 3 9 1795.25 2120.05 410.12 o
1 3 9 2623.21 2887.03 204.59 o
2 3 9 973.75 870.64 155.92 o
3 3 9 1898.51 2061.01 245.52 o
0 4 9 200.73 102.41 81.77 o
1 4 9 1178.27 1190.27 136.85 o
2 4 9 184.66 142.96 43.36 o
3 4 9 1006.60 1051.14 164.61 o
4 4 9 140.66 198.46 109.66 o
0 5 9 1529.60 1407.84 225.71 o
1 5 9 1882.90 2111.91 189.65 o
2 5 9 914.36 759.73 147.66 o
3 5 9 1783.35 1667.79 208.32 o
4 5 9 670.88 535.08 112.10 o
5 5 9 1398.80 1247.02 266.28 o
0 6 9 181.78 128.87 126.83 o
1 6 9 974.40 868.94 159.17 o
2 6 9 105.87 62.78 63.70 o
3 6 9 540.71 611.40 140.14 o
4 6 9 93.12 67.77 61.98 o
5 6 9 448.53 373.79 96.13 o
6 6 9 80.86 -84.02 84.02 o
0 7 9 1048.40 1568.52 437.80 o
1 7 9 1406.30 1702.16 268.48 o
2 7 9 530.02 368.18 106.86 o
3 7 9 1213.54 1055.86 174.84 o
4 7 9 390.56 545.63 116.91 o
5 7 9 1018.61 720.45 144.19 o
6 7 9 188.23 175.62 104.08 o
7 7 9 623.86 576.15 220.56 o
0 8 9 115.59 309.82 204.21 o
1 8 9 349.48 314.01 131.82 o
2 8 9 77.44 45.47 124.74 o
3 8 9 292.69 410.68 106.97 o
4 8 9 59.09 211.99 153.07 o
5 8 9 132.58 122.13 96.46 o
6 8 9 41.75 72.66 120.84 o
7 8 9 29.21 -64.19 236.51 o
0 9 9 598.42 811.68 466.56 o
1 9 9 802.16 665.50 321.08 o
2 9 9 516.15 410.82 228.00 o
3 9 9 747.33 765.41 326.57 o
5 9 9 736.51 799.94 464.37 o
6 9 9 164.82 109.37 211.29 o
0 0 10 13097.56 12209.65 1029.67 o
0 1 10 671.34 1121.58 173.67 o
1 1 10 545.02 658.32 124.12 o
0 2 10 8809.92 8983.68 471.04 o
1 2 10 665.71 795.44 140.81 o
2 2 10 6899.86 7636.58 458.94 o
0 3 10 762.58 1240.16 203.67 o
1 3 10 536.07 444.67 74.19 o
2 3 10 469.03 585.56 136.31 o
3 3 10 344.92 554.42 157.17 o
0 4 10 7903.65 7732.26 571.07 o
1 4 10 589.31 577.67 136.55 o
2 4 10 5879.40 6573.88 414.00 o
3 4 10 473.19 488.24 100.51 o
4 4 10 5169.07 4326.07 492.14 o
0 5 10 349.31 938.63 243.05 o
1 5 10 491.72 369.83 87.24 o
2 5 10 407.57 601.50 243.99 o
3 5 10 475.75 479.09 122.78 o
4 5 10 274.53 291.97 112.08 o
5 5 10 217.17 166.09 136.28 o
0 6 10 5337.67 5704.19 842.98 o
1 6 10 416.05 197.01 118.90 o
2 6 10 3837.11 3651.63 328.58 o
3 6 10 397.58 390.25 108.29 o
4 6 10 4028.25 4076.71 334.65 o
5 6 10 179.85 242.75 114.93 o
6 6 10 2800.04 2046.56 323.91 o
0 7 10 343.82 1043.09 390.21 o
1 7 10 361.32 635.70 202.70 o
2 7 10 213.72 425.95 195.75 o
3 7 10 160.39 166.44 83.41 o
4 7 10 225.02 261.74 94.44 o
5 7 10 177.24 18.30 95.42 o
6 7 10 107.87 145.58 140.68 o
0 8 10 2358.26 1755.59 496.47 o
1 8 10 277.37 198.22 148.75 o
2 8 10 2158.74 2410.19 420.33 o
3 8 10 167.61 149.26 168.42 o
4 8 10 1920.51 1354.98 489.71 o
5 8 10 110.83 -54.95 214.79 o
6 8 10 1450.79 1081.20 323.39 o
0 0 11 183.99 122.49 231.31 o
0 1 11 943.30 1154.29 218.89 o
1 1 11 1698.87 2086.79 235.13 o
0 2 11 406.68 336.71 89.40 o
1 2 11 636.72 741.56 158.08 o
2 2 11 255.26 118.59 81.02 o
0 3 11 968.63 1228.17 261.72 o
1 3 11 1274.53 1727.25 182.15 o
2 3 11 486.79 427.10 166.50 o
3 3 11 1347.38 1619.93 309.10 o
0 4 11 270.81 131.94 82.74 o
1 4 11 650.10 427.51 129.33 o
2 4 11 235.83 234.71 91.40 o
3 4 11 550.76 538.80 159.85 o
4 4 11 145.54 97.42 107.13 o
0 5 11 705.52 1248.52 423.34 o
1 5 11 1153.16 1850.48 339.52 o
2 5 11 581.16 573.73 149.32 o
3 5 11 862.19 1062.42 170.71 o
4 5 11 442.36 455.92 126.68 o
5 5 11 927.57 776.85 225.79 o
0 6 11 170.55 316.94 261.58 o
1 6 11 448.80 360.44 161.33 o
2 6 11 195.37 91.64 121.27 o
3 6 11 376.00 458.01 116.66 o
4 6 11 153.92 21.09 87.00 o
5 6 11 235.70 262.59 118.01 o
6 6 11 29.91 62.22 80.11 o
0 7 11 504.03 907.35 377.77 o
1 7 11 719.72 591.27 185.72 o
2 7 11 292.24 294.98 190.40 o
3 7 11 589.09 117.06 218.03 o
4 7 11 200.24 148.50 135.03 o
5 7 11 602.61 774.41 274.56 o
0 0 12 3687.91 4377.43 680.33 o
0 1 12 527.78 791.80 217.48 o
1 1 12 200.95 85.47 64.10 o
0 2 12 3107.38 3121.59 329.59 o
1 2 12 536.07 591.97 135.17 o
2 2 12 2332.90 2865.75 354.98 o
0 3 12 575.30 899.30 246.54 o
1 3 12 139.61 78.47 62.66 o
2 3 12 437.01 741.40 168.36 o
3 3 12 145.56 170.34 117.64 o
0 4 12 2853.05 2788.50 496.72 o
1 4 12 499.32 574.19 150.69 o
2 4 12 2065.60 1919.13 251.37 o
3 4 12 315.05 378.20 139.02 o
4 4 12 1959.66 1617.17 327.45 o
0 5 12 441.02 845.76 355.10 o
1 5 12 122.14 204.66 110.53 o
2 5 12 278.07 366.61 177.07 o
3 5 12 99.62 262.07 155.14 o
4 5 12 281.27 698.91 221.20 o
5 5 12 64.41 11.30 165.65 o
0 6 12 2134.89 2145.31 565.68 o
1 6 12 364.82 619.37 278.91 o
2 6 12 1603.20 1668.95 485.38 o
3 6 12 312.39 526.31 278.55 o
5 6 12 163.21 138.31 231.55 o
0 0 13 32.92 -16.60 106.40 o
0 1 13 651.19 648.49 206.58 o
1 1 13 569.95 891.42 208.65 o
0 2 13 35.81 -205.32 230.39 o
1 2 13 296.61 337.40 90.75 o
2 2 13 96.46 -87.86 87.86 o
0 3 13 348.71 541.95 340.48 o
1 3 13 459.66 525.44 149.88 o
2 3 13 322.41 295.15 98.23 o
3 3 13 402.92 663.04 316.61 o
0 4 13 54.17 66.31 159.38 o
1 4 13 327.91 274.19 171.87 o
2 4 13 23.12 50.35 387.19 o
3 4 13 313.49 544.61 277.06 o
4 4 13 25.58 327.04 336.29 o
0 0 14 1500.87 1276.27 589.54 o
0 1 14 330.43 720.04 233.19 o
1 1 14 15.65 226.52 231.84 o
0 2 14 1514.00 1642.33 395.78 o
1 2 14 316.78 986.18 293.90 o
2 3 14 198.18 202.08 404.74 o