#------------------------------------------------------------------------------ #$Date: 2019-04-05 13:01:21 +0300 (Fri, 05 Apr 2019) $ #$Revision: 214506 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/08/1550845.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_1550845 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.8114 _cell_length_b 16.8114 _cell_length_c 17.8288 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7655 _cod_data_source_file tk4057Isup2.hkl _cod_data_source_block I _shelx_title ' TioPromeIm2 in I41/a No88' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x, -y+1/2, z' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1/2, -y+1, z+1/2' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x, y-1/2, -z' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x+1/2, y, -z+1/2' '-y+1/4, x+1/4, -z+1/4' 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 2 2 0 79959.88 77785.05 989.60 o -2 4 0 85850.98 83799.11 466.54 o 0 4 0 147973.25 170724.25 1047.49 o 2 4 0 90767.62 89199.42 727.34 o 4 4 0 1618.14 1112.44 34.13 o -4 6 0 10981.62 11027.10 205.63 o -2 6 0 332.82 517.83 68.35 o 0 6 0 16849.82 17990.09 159.85 o 2 6 0 352.23 583.69 39.39 o 4 6 0 11084.87 11545.74 180.28 o 6 6 0 1.92 110.65 26.56 o -6 8 0 45.84 23.51 21.89 o -4 8 0 3988.18 3579.86 76.54 o -2 8 0 5582.11 4999.04 159.29 o 0 8 0 1611.67 1803.81 61.72 o 2 8 0 5831.29 5690.30 105.55 o 4 8 0 3885.80 3495.31 86.04 o 6 8 0 44.34 43.43 23.46 o 8 8 0 13995.64 14005.41 119.36 o -8 10 0 836.13 826.91 34.48 o -6 10 0 479.16 510.41 33.50 o -4 10 0 684.65 937.28 40.80 o -2 10 0 4431.19 4217.88 92.47 o 0 10 0 6717.83 6698.42 81.30 o 2 10 0 4362.06 4347.06 77.45 o 4 10 0 676.23 967.85 46.38 o 6 10 0 506.44 556.36 42.23 o 8 10 0 789.79 793.32 46.60 o 10 10 0 0.27 -20.00 27.92 o -10 12 0 1167.48 1007.85 43.55 o -8 12 0 769.13 847.91 40.28 o -6 12 0 2115.74 2009.16 51.67 o -4 12 0 162.78 157.75 33.16 o -2 12 0 2772.40 3184.23 71.40 o 0 12 0 715.75 864.20 35.38 o 2 12 0 2859.62 3362.41 70.69 o 4 12 0 166.45 154.45 29.63 o 6 12 0 1998.36 1944.46 67.64 o 8 12 0 757.57 826.13 50.47 o 10 12 0 1104.03 998.84 55.31 o 12 12 0 1664.47 1681.90 76.89 o -12 14 0 394.58 315.55 47.29 o -10 14 0 646.48 698.89 42.72 o -8 14 0 29.81 12.26 31.97 o -6 14 0 605.92 620.31 42.78 o -4 14 0 782.79 796.18 45.48 o -2 14 0 1571.56 1617.52 67.58 o 0 14 0 228.78 113.84 31.23 o 2 14 0 1495.47 1542.69 54.72 o 4 14 0 755.82 769.98 47.16 o 6 14 0 619.23 628.71 46.47 o 8 14 0 30.24 -3.65 34.03 o 10 14 0 619.82 634.36 49.46 o 12 14 0 414.40 366.94 44.73 o 14 14 0 157.60 175.16 48.32 o -14 16 0 36.36 51.46 43.78 o -12 16 0 275.12 458.40 46.32 o -10 16 0 843.71 927.97 50.11 o -8 16 0 127.08 109.43 34.54 o -6 16 0 245.08 230.91 36.73 o -4 16 0 347.10 295.75 44.51 o -2 16 0 306.18 239.01 42.01 o 0 16 0 176.57 130.55 40.25 o 2 16 0 319.15 290.21 41.90 o 4 16 0 367.47 300.30 48.47 o 6 16 0 256.64 214.63 44.35 o 8 16 0 134.36 136.04 37.71 o 10 16 0 816.37 902.29 57.99 o 12 16 0 291.13 435.05 48.20 o 14 16 0 37.36 35.92 55.15 o -12 18 0 34.66 12.43 34.42 o -10 18 0 76.44 61.77 36.62 o -8 18 0 1536.91 1505.38 66.50 o -6 18 0 1248.67 1149.99 57.18 o -4 18 0 611.26 669.33 52.26 o -2 18 0 93.25 88.32 46.25 o 0 18 0 304.25 268.02 49.04 o 2 18 0 92.06 74.43 36.28 o 4 18 0 584.09 641.10 48.24 o 6 18 0 1214.85 1105.48 65.87 o 8 18 0 1545.53 1640.52 85.91 o 10 18 0 74.29 10.15 50.38 o 12 18 0 36.63 -13.05 51.70 o -8 20 0 279.38 375.81 51.33 o -6 20 0 97.73 132.02 44.74 o -4 20 0 452.43 419.65 57.02 o -2 20 0 118.83 171.21 51.11 o 0 20 0 83.85 103.50 48.65 o 2 20 0 112.24 138.84 46.15 o 4 20 0 427.92 500.70 56.99 o 6 20 0 101.77 64.60 49.22 o 8 20 0 265.01 327.36 57.64 o -2 3 1 3983.51 4071.18 47.80 o 0 3 1 78586.88 82791.24 331.23 o 2 3 1 3893.53 4022.79 46.64 o -3 4 1 25476.19 26357.32 480.11 o -1 4 1 19306.79 22062.06 387.51 o 1 4 1 18257.13 20134.03 261.16 o 3 4 1 26856.29 27950.55 371.90 o -4 5 1 3025.17 2757.33 46.19 o -2 5 1 8455.89 8297.62 99.25 o 0 5 1 4004.46 4176.13 71.79 o 2 5 1 8048.82 7910.12 99.95 o 4 5 1 2901.16 2509.03 59.89 o -5 6 1 4888.11 5285.37 80.99 o -3 6 1 2128.25 2246.42 51.15 o -1 6 1 2698.17 2745.94 42.35 o 1 6 1 2726.88 2928.10 49.27 o 3 6 1 2157.26 2230.42 57.15 o 5 6 1 5096.10 5460.99 74.05 o -6 7 1 3007.50 2929.80 53.99 o -4 7 1 3816.01 4462.47 79.30 o -2 7 1 31.33 51.45 34.89 o 0 7 1 180.65 314.60 28.26 o 2 7 1 32.96 72.44 21.43 o 4 7 1 3904.06 4470.14 94.99 o 6 7 1 2847.89 2713.16 45.96 o -7 8 1 49.89 74.28 17.22 o -5 8 1 5647.46 5454.96 68.26 o -3 8 1 2061.09 2108.93 44.74 o -1 8 1 229.75 361.54 31.61 o 1 8 1 235.00 326.87 28.76 o 3 8 1 2082.88 2126.45 42.97 o 5 8 1 5683.76 5446.64 64.20 o 7 8 1 52.08 44.93 21.37 o -8 9 1 532.59 602.26 21.45 o -6 9 1 1389.50 1579.25 31.81 o -4 9 1 1921.89 1737.21 35.11 o -2 9 1 404.99 383.74 25.56 o 0 9 1 2621.30 2000.02 40.45 o 2 9 1 383.66 352.37 26.31 o 4 9 1 1830.03 1816.76 39.75 o 6 9 1 1444.14 1633.52 38.97 o 8 9 1 517.27 621.98 29.24 o -9 10 1 186.75 178.71 20.68 o -7 10 1 184.58 186.63 18.39 o -5 10 1 644.28 583.35 23.87 o -3 10 1 198.50 244.43 22.04 o -1 10 1 923.77 938.00 27.96 o 1 10 1 977.90 1062.45 29.79 o 3 10 1 187.67 220.07 21.79 o 5 10 1 673.25 547.20 24.31 o 7 10 1 184.72 167.05 23.92 o 9 10 1 177.83 166.53 23.76 o -10 11 1 530.99 522.62 27.38 o -8 11 1 348.71 329.82 20.00 o -6 11 1 472.15 459.54 24.67 o -4 11 1 1692.62 1566.70 33.77 o -2 11 1 0.93 0.99 18.41 o 0 11 1 13.92 75.97 17.95 o 2 11 1 0.93 -19.38 19.38 o 4 11 1 1608.22 1578.69 34.16 o 6 11 1 482.11 464.69 24.41 o 8 11 1 337.59 356.36 27.22 o 10 11 1 506.19 492.78 29.23 o -11 12 1 270.47 285.71 29.62 o -9 12 1 642.51 603.04 24.55 o -7 12 1 340.66 345.24 24.12 o -5 12 1 342.49 413.34 24.53 o -3 12 1 717.35 762.81 30.45 o -1 12 1 810.87 717.27 27.22 o 1 12 1 839.49 789.42 28.40 o 3 12 1 753.68 774.68 28.05 o 5 12 1 325.54 451.25 27.18 o 7 12 1 356.98 379.63 30.21 o 9 12 1 620.46 551.05 32.13 o 11 12 1 286.04 325.33 32.16 o -12 13 1 31.43 44.27 28.10 o -10 13 1 83.97 82.55 20.69 o -8 13 1 157.87 186.58 22.85 o -6 13 1 220.70 186.77 24.05 o -4 13 1 562.37 578.80 28.30 o -2 13 1 755.56 800.72 32.69 o 0 13 1 1614.83 1693.48 33.73 o 2 13 1 779.14 849.55 33.20 o 4 13 1 586.02 641.25 30.00 o 6 13 1 233.67 204.93 26.61 o 8 13 1 149.16 154.48 27.22 o 10 13 1 88.26 92.31 26.84 o 12 13 1 31.59 41.90 29.20 o -13 14 1 48.31 30.85 29.68 o -11 14 1 195.20 148.88 24.74 o -9 14 1 2.19 33.23 21.16 o -7 14 1 346.33 368.16 27.88 o -5 14 1 554.84 546.80 29.60 o -3 14 1 26.25 35.81 24.68 o -1 14 1 198.46 196.84 25.80 o 1 14 1 190.27 211.90 24.09 o 3 14 1 27.73 61.87 25.51 o 5 14 1 538.97 541.96 31.62 o 7 14 1 357.32 380.53 30.15 o 9 14 1 2.32 15.86 27.82 o 11 14 1 186.14 121.94 25.86 o 13 14 1 45.63 75.06 29.77 o -14 15 1 17.45 -4.35 31.45 o -12 15 1 128.53 118.25 28.73 o -10 15 1 16.36 0.68 20.33 o -8 15 1 22.05 31.55 23.57 o -6 15 1 25.65 48.37 24.98 o -4 15 1 189.62 288.75 28.99 o -2 15 1 3178.28 3068.88 57.27 o 0 15 1 1643.49 1644.90 38.59 o 2 15 1 3200.74 3248.88 56.78 o 4 15 1 193.93 304.64 30.40 o 6 15 1 25.20 12.10 25.12 o 8 15 1 23.11 7.95 27.87 o 10 15 1 17.30 14.72 26.79 o 12 15 1 130.89 150.50 28.41 o 14 15 1 17.02 23.41 28.20 o -15 16 1 8.62 15.90 35.30 o -13 16 1 102.03 126.01 30.66 o -11 16 1 19.02 13.30 23.99 o -9 16 1 311.50 293.25 27.01 o -7 16 1 618.06 621.18 31.24 o -5 16 1 119.74 111.66 27.65 o -3 16 1 231.59 265.45 32.20 o -1 16 1 168.29 158.08 31.58 o 1 16 1 159.29 163.68 25.91 o 3 16 1 244.96 282.81 30.42 o 5 16 1 116.58 129.95 28.77 o 7 16 1 604.35 597.34 34.36 o 9 16 1 309.01 287.57 30.87 o 11 16 1 19.30 10.70 30.37 o 13 16 1 107.10 131.73 33.62 o 15 16 1 8.46 -4.99 31.78 o -12 17 1 45.91 41.36 27.91 o -10 17 1 108.32 107.11 25.32 o -8 17 1 722.09 768.68 34.08 o -6 17 1 468.11 380.13 30.05 o -4 17 1 99.59 70.64 27.84 o -2 17 1 415.81 474.30 37.73 o 0 17 1 530.14 528.71 36.33 o 2 17 1 425.96 507.35 32.07 o 4 17 1 96.38 55.77 27.24 o 6 17 1 442.12 410.70 35.01 o 8 17 1 686.61 762.14 39.26 o 10 17 1 102.54 100.41 32.74 o 12 17 1 45.71 78.76 33.91 o -11 18 1 34.90 45.95 27.18 o -9 18 1 209.92 141.11 29.81 o -7 18 1 51.50 62.50 26.11 o -5 18 1 93.95 96.16 27.99 o -3 18 1 146.77 147.99 32.13 o -1 18 1 43.65 43.49 31.21 o 1 18 1 45.42 3.55 25.13 o 3 18 1 138.97 138.95 27.80 o 5 18 1 90.97 81.93 28.92 o 7 18 1 53.77 75.64 32.27 o 9 18 1 216.84 173.06 38.57 o 11 18 1 35.89 59.49 38.80 o -10 19 1 4.77 3.68 24.80 o -8 19 1 110.72 141.42 31.12 o -6 19 1 83.99 81.41 27.72 o -4 19 1 211.24 141.57 32.49 o -2 19 1 9.01 31.13 30.66 o 0 19 1 3.22 28.38 32.59 o 2 19 1 8.52 8.59 25.31 o 4 19 1 202.63 191.83 30.26 o 6 19 1 79.83 109.68 33.29 o 8 19 1 106.74 173.47 38.28 o 10 19 1 4.64 16.86 35.36 o -9 20 1 47.95 35.34 27.99 o -7 20 1 212.95 183.46 33.01 o -5 20 1 194.03 186.13 34.38 o -3 20 1 5.11 14.14 31.75 o -1 20 1 148.57 181.12 36.05 o 1 20 1 154.47 163.07 33.46 o 3 20 1 4.92 -8.89 27.63 o 5 20 1 183.37 186.89 33.99 o 7 20 1 216.07 203.84 40.69 o 9 20 1 50.10 38.64 35.47 o -6 21 1 50.55 76.03 30.13 o -4 21 1 12.86 -4.13 31.87 o -2 21 1 90.02 88.22 34.75 o 0 21 1 15.26 16.95 33.53 o 2 21 1 92.71 90.85 33.52 o 4 21 1 13.35 31.43 33.47 o 6 21 1 49.50 52.29 32.19 o 1 1 2 6662.35 4433.20 51.91 o 0 2 2 6596.15 5740.67 50.82 o 2 2 2 7553.11 8507.69 111.80 o -1 3 2 5759.90 6603.76 73.01 o 1 3 2 5537.92 6069.58 108.13 o 3 3 2 877.03 501.65 28.83 o -2 4 2 26359.64 30539.97 300.90 o 0 4 2 21067.64 24972.07 122.15 o 2 4 2 27638.96 33502.44 295.20 o 4 4 2 427.05 212.37 25.02 o -3 5 2 8405.01 9152.79 130.64 o -1 5 2 4319.16 3831.73 64.62 o 1 5 2 4571.32 4272.49 77.16 o 3 5 2 8580.24 9587.64 101.10 o 5 5 2 553.88 1110.52 37.49 o -4 6 2 70.06 67.48 28.03 o -2 6 2 13199.41 13123.58 176.40 o 0 6 2 11556.09 12236.51 99.68 o 2 6 2 13897.69 14156.83 131.48 o 4 6 2 66.74 -14.74 27.73 o 6 6 2 117.17 105.55 20.48 o -5 7 2 552.98 583.92 26.02 o -3 7 2 92.75 192.74 30.68 o -1 7 2 811.39 937.13 29.95 o 1 7 2 850.25 1037.52 34.73 o 3 7 2 91.21 174.64 41.94 o 5 7 2 578.07 585.82 29.05 o 7 7 2 1593.50 1203.03 31.13 o -6 8 2 1299.22 1335.27 29.25 o -4 8 2 5887.28 6568.63 69.05 o -2 8 2 5416.52 5749.94 102.39 o 0 8 2 2513.91 3761.45 57.56 o 2 8 2 5719.21 6654.00 72.99 o 4 8 2 6111.83 6958.93 75.34 o 6 8 2 1369.40 1349.00 36.49 o 8 8 2 1731.11 1893.37 34.20 o -7 9 2 1073.02 1019.93 24.16 o -5 9 2 1715.55 1610.49 35.52 o -3 9 2 3429.04 3488.33 50.19 o -1 9 2 2145.74 2043.81 37.81 o 1 9 2 2243.96 2243.24 40.08 o 3 9 2 3556.81 3686.21 48.86 o 5 9 2 1756.41 1651.18 41.67 o 7 9 2 1092.12 1048.78 35.89 o 9 9 2 0.02 6.09 21.66 o -8 10 2 3.92 -16.77 16.77 o -6 10 2 182.52 207.40 20.42 o -4 10 2 3644.17 3834.96 47.32 o -2 10 2 4004.41 4208.46 49.73 o 0 10 2 6857.78 7740.52 61.10 o 2 10 2 4121.48 4334.08 51.14 o 4 10 2 3628.20 3817.73 53.09 o 6 10 2 187.93 199.06 25.90 o 8 10 2 3.91 -6.48 23.49 o 10 10 2 328.89 394.66 30.16 o -9 11 2 1077.28 1126.01 32.43 o -7 11 2 1588.23 1698.89 34.60 o -5 11 2 105.89 108.25 21.53 o -3 11 2 1211.71 1114.03 32.74 o -1 11 2 380.46 414.35 23.12 o 1 11 2 392.93 447.50 26.04 o 3 11 2 1145.03 1103.07 31.69 o 5 11 2 111.19 101.21 25.15 o 7 11 2 1513.63 1631.67 40.25 o 9 11 2 1050.91 1084.19 41.71 o 11 11 2 0.55 31.10 25.36 o -10 12 2 316.17 317.30 25.94 o -8 12 2 594.05 577.12 24.57 o -6 12 2 144.28 127.74 22.14 o -4 12 2 755.61 831.28 29.24 o -2 12 2 292.74 298.87 24.35 o 0 12 2 154.37 88.17 19.82 o 2 12 2 309.44 286.07 23.28 o 4 12 2 714.50 767.47 30.28 o 6 12 2 152.74 150.58 24.84 o 8 12 2 587.98 566.76 30.66 o 10 12 2 334.76 347.03 31.34 o 12 12 2 126.49 157.24 28.72 o -11 13 2 2.99 -16.06 25.39 o -9 13 2 112.98 132.57 21.01 o -7 13 2 1161.71 1197.72 32.88 o -5 13 2 1800.22 1805.95 40.70 o -3 13 2 69.92 79.90 23.94 o -1 13 2 1210.22 1333.83 34.20 o 1 13 2 1198.39 1338.11 35.31 o 3 13 2 73.98 73.43 22.14 o 5 13 2 1876.25 1814.69 40.59 o 7 13 2 1229.47 1174.18 39.46 o 9 13 2 112.89 149.94 28.84 o 11 13 2 2.86 -13.19 24.36 o 13 13 2 19.79 -5.84 27.05 o -12 14 2 86.19 69.25 28.30 o -10 14 2 187.59 200.30 22.38 o -8 14 2 129.13 138.92 23.79 o -6 14 2 790.64 779.53 31.08 o -4 14 2 467.78 403.83 28.74 o -2 14 2 487.79 455.21 29.69 o 0 14 2 123.60 109.18 22.06 o 2 14 2 516.15 494.41 29.29 o 4 14 2 492.07 401.59 28.63 o 6 14 2 780.10 825.52 28.64 o 8 14 2 121.96 149.18 28.45 o 10 14 2 177.64 225.29 29.78 o 12 14 2 83.52 85.33 25.21 o 14 14 2 200.76 147.65 32.66 o -13 15 2 5.54 10.77 28.91 o -11 15 2 151.18 129.29 25.85 o -9 15 2 174.57 143.29 23.76 o -7 15 2 218.71 186.41 25.68 o -5 15 2 344.57 340.17 29.28 o -3 15 2 646.97 646.87 34.23 o -1 15 2 53.54 43.52 24.45 o 1 15 2 51.31 53.84 23.08 o 3 15 2 665.86 684.08 34.76 o 5 15 2 342.51 339.13 28.77 o 7 15 2 224.73 246.47 29.81 o 9 15 2 183.18 178.95 31.88 o 11 15 2 144.06 149.36 28.64 o 13 15 2 5.77 17.46 27.83 o 15 15 2 329.42 312.12 44.01 o -14 16 2 231.70 239.51 37.69 o -12 16 2 2.70 16.81 26.83 o -10 16 2 92.91 72.17 22.86 o -8 16 2 191.48 155.50 25.32 o -6 16 2 22.84 30.07 24.13 o -4 16 2 102.04 74.32 26.95 o -2 16 2 571.67 544.24 35.48 o 0 16 2 302.33 327.50 30.92 o 2 16 2 551.38 512.15 34.79 o 4 16 2 96.48 74.29 28.13 o 6 16 2 24.19 12.94 26.62 o 8 16 2 188.34 188.66 31.66 o 10 16 2 88.48 73.51 30.93 o 12 16 2 2.76 -13.12 29.81 o 14 16 2 243.38 226.48 39.11 o -13 17 2 88.25 88.21 33.13 o -11 17 2 280.76 303.85 29.92 o -9 17 2 127.65 111.83 26.49 o -7 17 2 100.62 111.25 25.96 o -5 17 2 170.77 203.80 28.56 o -3 17 2 72.66 69.00 30.23 o -1 17 2 262.47 289.73 31.44 o 1 17 2 257.02 290.29 28.36 o 3 17 2 71.53 49.58 25.95 o 5 17 2 180.38 171.28 29.46 o 7 17 2 99.60 70.61 28.90 o 9 17 2 124.22 101.97 30.76 o 11 17 2 265.83 341.45 37.05 o 13 17 2 84.12 89.87 35.78 o -12 18 2 20.70 41.26 26.91 o -10 18 2 61.27 35.98 25.85 o -8 18 2 15.67 25.54 25.25 o -6 18 2 63.72 77.72 28.02 o -4 18 2 123.72 117.80 29.02 o -2 18 2 307.93 299.03 33.86 o 0 18 2 366.91 311.83 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