#------------------------------------------------------------------------------ #$Date: 2023-04-22 04:33:09 +0300 (Sat, 22 Apr 2023) $ #$Revision: 282794 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022749.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_2022749 _cell_angle_alpha 90.944 _cell_angle_beta 104.120 _cell_angle_gamma 111.745 _cell_length_a 8.9478 _cell_length_b 9.0391 _cell_length_c 14.8730 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7846 _cod_data_source_file tx2066Isup2.hkl _cod_data_source_block I _shelx_title ' T445 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.52 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 606.42 582.66 9.72 o 2 0 0 105.02 130.27 1.95 o 3 0 0 651.94 578.03 6.64 o 4 0 0 16.54 20.59 0.82 o 5 0 0 104.73 92.93 1.83 o 6 0 0 15.99 13.71 0.61 o 7 0 0 369.40 373.48 5.32 o 8 0 0 452.52 479.80 5.27 o 9 0 0 72.45 67.31 1.50 o 10 0 0 109.11 90.33 3.78 o -10 1 0 2.42 1.36 0.37 o -9 1 0 1.93 2.91 0.42 o -8 1 0 176.35 181.15 2.59 o -7 1 0 93.35 99.27 1.88 o -6 1 0 986.85 990.20 9.00 o -5 1 0 535.82 563.00 9.20 o -4 1 0 0.98 1.06 0.30 o -3 1 0 10.53 8.26 0.55 o -2 1 0 3377.71 3337.75 43.47 o -1 1 0 24.37 25.21 1.13 o 0 1 0 37.65 30.10 1.76 o 1 1 0 2280.84 2208.71 22.76 o 2 1 0 7697.30 7722.53 121.58 o 3 1 0 171.98 157.67 3.30 o 4 1 0 309.07 352.16 4.83 o 5 1 0 577.30 608.40 8.99 o 6 1 0 303.71 325.19 3.69 o 7 1 0 888.56 936.81 10.05 o 8 1 0 254.32 268.57 3.26 o 9 1 0 24.41 22.97 1.30 o -10 2 0 18.16 17.13 0.85 o -9 2 0 81.08 88.01 1.55 o -8 2 0 694.72 670.37 5.81 o -7 2 0 3134.26 3135.84 21.35 o -6 2 0 43.70 47.29 1.26 o -5 2 0 26.29 18.62 0.84 o -4 2 0 6673.53 6861.67 69.40 o -3 2 0 998.30 1049.29 15.71 o -2 2 0 45.74 53.01 1.43 o -1 2 0 1430.74 1259.69 20.46 o 0 2 0 13650.04 13330.97 294.52 o 1 2 0 611.08 523.21 10.56 o 2 2 0 231.59 201.17 3.95 o 3 2 0 190.79 240.45 3.27 o 4 2 0 647.34 674.35 8.59 o 5 2 0 706.99 730.92 8.20 o 6 2 0 408.14 422.11 5.15 o 7 2 0 6.90 5.42 0.59 o 8 2 0 139.03 165.64 3.44 o 9 2 0 433.15 442.44 12.38 o -10 3 0 158.19 168.74 2.59 o -9 3 0 218.25 207.75 2.60 o -8 3 0 93.05 91.25 1.69 o -7 3 0 1239.72 1214.97 10.26 o -6 3 0 23.02 16.11 0.81 o -5 3 0 143.09 128.22 2.19 o -4 3 0 33.67 24.44 0.93 o -3 3 0 361.61 377.08 5.01 o -2 3 0 1458.23 1589.37 25.10 o -1 3 0 2288.34 2117.58 30.89 o 0 3 0 4054.55 3928.23 65.18 o 1 3 0 41.13 26.27 2.31 o 2 3 0 766.18 771.68 8.32 o 3 3 0 1203.31 1229.22 16.54 o 4 3 0 578.36 625.19 6.07 o 5 3 0 0.32 2.21 0.40 o 6 3 0 9.60 14.97 0.81 o 7 3 0 263.94 321.89 6.26 o 8 3 0 206.00 216.26 5.60 o -11 4 0 90.42 91.83 2.39 o -10 4 0 0.72 1.69 0.26 o -9 4 0 4.07 4.66 0.43 o -8 4 0 616.03 619.66 5.98 o -7 4 0 2564.88 2507.43 21.47 o -6 4 0 226.97 243.10 2.95 o -5 4 0 191.34 208.89 2.92 o -4 4 0 111.91 77.24 1.49 o -3 4 0 494.95 505.04 4.75 o -2 4 0 3561.66 3635.70 49.65 o -1 4 0 48.32 69.03 3.39 o 0 4 0 316.48 266.14 6.36 o 1 4 0 3059.39 2812.79 38.61 o 2 4 0 90.06 100.95 3.97 o 3 4 0 84.66 101.57 1.78 o 4 4 0 188.71 181.58 2.70 o 5 4 0 0.08 2.58 0.77 o 6 4 0 129.20 126.27 2.40 o 7 4 0 203.02 233.38 6.29 o -10 5 0 315.48 314.18 4.17 o -9 5 0 23.31 21.93 0.88 o -8 5 0 248.35 255.80 2.77 o -7 5 0 751.55 771.18 5.75 o -6 5 0 247.15 277.40 2.76 o -5 5 0 1780.64 1792.86 24.84 o -4 5 0 242.79 262.59 3.72 o -3 5 0 1981.86 2058.80 19.16 o -2 5 0 787.50 852.36 8.51 o -1 5 0 194.26 177.02 3.58 o 0 5 0 12.31 4.65 0.69 o 1 5 0 72.60 70.00 1.92 o 2 5 0 145.76 124.12 1.80 o 3 5 0 840.47 835.69 8.39 o 4 5 0 47.71 53.21 1.43 o 5 5 0 266.13 273.13 5.00 o 6 5 0 3.89 5.65 0.66 o 7 5 0 11.50 16.25 1.71 o -10 6 0 87.32 86.87 1.33 o -9 6 0 26.28 23.38 0.88 o -8 6 0 381.86 390.04 4.20 o -7 6 0 2244.92 2293.15 16.53 o -6 6 0 4.10 5.42 0.42 o -5 6 0 42.51 49.13 1.17 o -4 6 0 15.95 9.98 0.65 o -3 6 0 1596.20 1663.28 16.82 o -2 6 0 5.85 9.06 0.83 o -1 6 0 49.94 59.78 2.23 o 0 6 0 686.24 682.92 7.06 o 1 6 0 834.86 817.59 8.74 o 2 6 0 711.02 732.06 8.22 o 3 6 0 2.97 4.60 0.56 o 4 6 0 25.88 26.13 1.34 o 5 6 0 14.05 17.37 1.14 o -10 7 0 1.02 1.46 0.29 o -9 7 0 24.11 26.88 0.85 o -8 7 0 18.95 20.92 0.92 o -7 7 0 147.39 147.40 2.20 o -6 7 0 47.75 49.72 1.19 o -5 7 0 314.47 318.65 3.56 o -4 7 0 96.28 97.66 2.38 o -3 7 0 324.38 349.75 4.10 o -2 7 0 330.57 350.74 5.15 o -1 7 0 206.64 194.71 3.06 o 0 7 0 38.38 33.10 1.04 o 1 7 0 239.55 253.04 3.42 o 2 7 0 23.81 30.66 1.38 o 3 7 0 353.31 376.84 7.88 o 4 7 0 14.79 11.84 0.98 o 5 7 0 29.93 38.44 1.83 o -10 8 0 131.25 118.83 4.15 o -9 8 0 30.77 34.21 1.04 o -8 8 0 96.94 102.76 2.13 o -7 8 0 25.83 27.05 1.26 o -6 8 0 148.02 148.81 2.83 o -5 8 0 33.12 31.18 1.33 o -4 8 0 19.05 24.46 1.11 o -3 8 0 802.53 816.91 15.55 o -2 8 0 3.71 6.21 0.68 o -1 8 0 159.41 150.69 2.81 o 0 8 0 16.73 19.58 1.09 o 1 8 0 123.67 142.08 4.64 o 2 8 0 115.19 130.82 5.72 o 3 8 0 0.81 0.54 0.64 o -9 9 0 116.25 105.33 2.75 o -8 9 0 0.34 0.71 0.42 o -7 9 0 10.26 13.10 0.93 o -6 9 0 0.86 2.44 0.53 o -5 9 0 79.69 93.39 3.05 o -4 9 0 155.30 159.55 3.60 o -3 9 0 1.95 2.23 0.84 o -2 9 0 91.33 89.35 2.95 o -1 9 0 30.40 30.82 1.56 o 0 9 0 4.08 2.70 0.67 o 1 9 0 62.90 74.03 3.52 o 2 9 0 11.79 15.26 1.98 o -8 10 0 7.32 8.08 1.03 o -7 10 0 22.92 26.70 1.32 o -6 10 0 185.76 195.65 4.75 o -5 10 0 13.43 14.88 1.02 o -4 10 0 130.74 135.19 2.95 o -3 10 0 18.10 14.54 1.27 o -2 10 0 50.19 54.23 2.28 o -1 10 0 21.35 20.70 2.10 o -7 11 0 27.94 14.81 1.44 o -5 11 0 78.08 78.63 4.50 o -4 11 0 280.61 300.86 7.49 o -3 11 0 392.51 385.94 8.80 o -2 11 0 18.86 24.35 2.30 o 2 -11 1 1.58 1.22 0.95 o 3 -11 1 217.05 223.58 8.52 o 4 -11 1 1.00 1.17 0.72 o 5 -11 1 115.42 131.05 6.04 o 6 -11 1 43.58 39.22 3.62 o 1 -10 1 0.04 0.33 0.75 o 2 -10 1 9.95 9.56 1.31 o 3 -10 1 106.20 124.61 4.09 o 4 -10 1 155.82 158.87 4.38 o 5 -10 1 17.51 17.14 1.09 o 6 -10 1 83.17 76.37 2.36 o 7 -10 1 4.89 6.11 0.60 o 8 -10 1 153.39 132.19 5.27 o -1 -9 1 5.63 6.67 1.06 o 0 -9 1 1.46 2.26 0.72 o 1 -9 1 2.57 1.99 0.74 o 2 -9 1 130.72 145.03 4.16 o 3 -9 1 7.23 9.88 1.00 o 4 -9 1 194.80 202.04 4.72 o 5 -9 1 409.22 444.03 7.10 o 6 -9 1 275.73 273.59 4.64 o 7 -9 1 7.80 6.97 0.68 o 8 -9 1 62.15 57.01 1.73 o 9 -9 1 175.49 177.10 5.99 o -4 -8 1 7.60 12.74 1.49 o -3 -8 1 3.71 3.61 0.97 o -2 -8 1 115.60 125.81 3.94 o -1 -8 1 0.97 1.14 0.62 o 0 -8 1 5.33 8.11 0.93 o 1 -8 1 167.98 186.35 2.71 o 2 -8 1 11.03 12.59 0.85 o 3 -8 1 116.56 113.43 3.34 o 4 -8 1 1140.98 1117.28 12.74 o 5 -8 1 58.99 68.00 1.71 o 6 -8 1 1.48 2.11 0.41 o 7 -8 1 3.63 2.62 0.38 o 8 -8 1 50.12 49.90 1.29 o 9 -8 1 117.90 119.05 2.21 o -5 -7 1 2.61 3.32 0.48 o -4 -7 1 23.08 26.26 1.66 o -3 -7 1 71.58 73.35 2.03 o -2 -7 1 494.97 554.37 6.32 o -1 -7 1 49.60 54.55 2.69 o 0 -7 1 985.22 990.82 9.33 o 1 -7 1 120.88 116.80 1.87 o 2 -7 1 514.18 552.83 5.84 o 3 -7 1 0.55 4.00 0.55 o 4 -7 1 5.21 12.61 0.69 o 5 -7 1 500.68 499.08 5.41 o 6 -7 1 11.25 11.89 0.61 o 7 -7 1 77.49 80.68 1.50 o 8 -7 1 19.95 17.13 1.20 o 9 -7 1 38.44 44.66 1.05 o 10 -7 1 14.62 14.63 0.99 o -6 -6 1 17.12 14.47 0.96 o -5 -6 1 70.44 79.72 2.66 o -4 -6 1 15.28 17.23 1.02 o -3 -6 1 9.05 12.99 0.73 o -2 -6 1 144.22 161.03 2.61 o -1 -6 1 715.63 645.27 10.14 o 0 -6 1 132.72 94.26 1.79 o 1 -6 1 159.22 170.73 2.76 o 2 -6 1 13.99 15.01 1.19 o 3 -6 1 775.05 817.71 10.61 o 4 -6 1 123.76 119.32 1.80 o 5 -6 1 141.34 132.07 2.03 o 6 -6 1 17.61 17.92 0.76 o 7 -6 1 526.68 518.32 4.98 o 8 -6 1 6.34 7.46 0.55 o 9 -6 1 605.44 620.07 5.94 o 10 -6 1 206.53 228.27 4.03 o -7 -5 1 96.61 109.18 4.86 o -6 -5 1 137.27 152.00 2.90 o -5 -5 1 1.64 3.32 0.68 o -4 -5 1 286.66 287.52 4.10 o -3 -5 1 281.68 275.52 3.21 o -2 -5 1 430.62 408.22 4.36 o -1 -5 1 879.72 896.12 17.61 o 0 -5 1 61.53 57.32 1.75 o 1 -5 1 430.80 388.81 5.85 o 2 -5 1 318.78 337.45 6.12 o 3 -5 1 66.42 85.65 1.72 o 4 -5 1 707.43 830.01 8.51 o 5 -5 1 480.10 471.58 4.64 o 6 -5 1 625.44 603.26 4.88 o 7 -5 1 457.61 450.34 4.11 o 8 -5 1 540.09 530.80 4.20 o 9 -5 1 232.38 229.99 2.95 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496.45 519.94 7.63 o 4 -1 1 620.14 658.71 11.65 o 5 -1 1 24.62 35.27 1.19 o 6 -1 1 68.85 83.37 1.60 o 7 -1 1 1679.29 1685.54 12.47 o 8 -1 1 69.52 72.16 1.52 o 9 -1 1 100.07 104.30 1.91 o 10 -1 1 179.62 156.28 3.76 o -10 0 1 13.66 13.33 1.04 o -9 0 1 118.06 118.63 2.04 o -8 0 1 15.02 11.97 0.69 o -7 0 1 596.27 574.88 5.99 o -6 0 1 116.32 123.80 1.93 o -5 0 1 10.54 9.55 0.60 o -4 0 1 4341.04 4787.31 65.97 o -3 0 1 5886.66 5976.26 68.20 o -2 0 1 1565.47 1533.97 18.07 o -1 0 1 493.14 527.99 8.99 o 0 0 1 1238.75 1145.38 18.18 o 1 0 1 11.15 9.42 2.95 o 2 0 1 3.93 3.53 0.52 o 3 0 1 701.30 764.84 10.75 o 4 0 1 937.46 941.17 9.75 o 5 0 1 251.73 250.43 3.86 o 6 0 1 69.44 71.04 1.53 o 7 0 1 28.18 28.48 0.99 o 8 0 1 15.56 21.93 0.91 o 9 0 1 175.15 190.00 3.14 o 10 0 1 67.26 47.66 2.30 o -10 1 1 45.92 42.27 1.22 o -9 1 1 0.01 1.96 0.42 o -8 1 1 7.99 10.38 0.63 o -7 1 1 140.92 150.43 2.19 o -6 1 1 758.56 777.86 6.86 o -5 1 1 121.06 91.68 1.75 o -4 1 1 235.56 255.06 4.51 o -3 1 1 183.78 176.05 3.16 o -2 1 1 2417.10 2441.00 41.70 o -1 1 1 3268.59 3260.38 49.52 o 0 1 1 681.40 615.43 6.39 o 1 1 1 2556.00 2691.68 34.61 o 2 1 1 933.63 948.15 14.48 o 3 1 1 453.09 429.33 5.90 o 4 1 1 35.97 41.33 1.46 o 5 1 1 92.27 95.44 1.70 o 6 1 1 21.59 24.75 0.97 o 7 1 1 343.65 375.87 5.04 o 8 1 1 14.43 14.91 0.71 o 9 1 1 2.01 1.56 0.34 o -10 2 1 52.50 63.79 1.36 o -9 2 1 256.11 252.52 3.14 o -8 2 1 13.67 13.51 0.64 o -7 2 1 67.64 59.27 1.31 o -6 2 1 944.89 952.60 7.94 o -5 2 1 16.90 26.64 0.96 o -4 2 1 379.63 385.92 6.07 o -3 2 1 301.12 259.23 5.58 o -2 2 1 62.09 76.76 1.89 o -1 2 1 1264.47 1171.42 23.49 o 0 2 1 3091.85 3044.94 28.21 o 1 2 1 1430.00 1165.71 16.92 o 2 2 1 2204.06 2270.12 24.67 o 3 2 1 1768.75 1847.41 16.64 o 4 2 1 876.55 937.23 12.49 o 5 2 1 0.63 4.14 0.39 o 6 2 1 124.96 117.40 2.14 o 7 2 1 0.51 2.70 0.49 o 8 2 1 10.22 14.57 0.80 o 9 2 1 34.12 37.82 2.21 o -11 3 1 68.01 55.37 3.85 o -10 3 1 338.17 332.17 3.54 o -9 3 1 123.63 112.12 1.94 o -8 3 1 171.58 162.30 2.23 o -7 3 1 1618.32 1596.46 10.86 o -6 3 1 1.12 6.15 0.46 o -5 3 1 14.43 6.69 0.55 o -4 3 1 912.19 942.77 13.85 o -3 3 1 189.74 179.06 4.50 o -2 3 1 104.30 119.18 2.28 o -1 3 1 0.24 7.60 0.97 o 0 3 1 38.25 61.85 1.51 o 1 3 1 296.72 290.04 7.87 o 2 3 1 258.93 278.19 4.31 o 3 3 1 2005.89 1984.73 20.88 o 4 3 1 0.97 2.33 0.32 o 5 3 1 16.68 28.35 1.10 o 6 3 1 95.46 99.42 1.85 o 7 3 1 97.36 113.18 2.48 o 8 3 1 223.42 258.13 5.98 o -11 4 1 291.92 306.10 6.09 o -10 4 1 49.69 55.24 1.06 o -9 4 1 60.30 57.38 1.30 o -8 4 1 508.37 514.49 5.21 o -7 4 1 257.47 246.32 2.97 o -6 4 1 663.60 642.94 5.33 o -5 4 1 226.98 218.02 2.95 o -4 4 1 201.40 221.18 4.08 o -3 4 1 2460.90 2348.94 29.05 o -2 4 1 991.86 1019.99 19.01 o -1 4 1 191.95 222.72 4.61 o 0 4 1 1480.06 1400.27 11.86 o 1 4 1 87.45 68.69 1.68 o 2 4 1 396.92 380.61 7.36 o 3 4 1 2.15 2.94 0.34 o 4 4 1 74.02 73.37 1.60 o 5 4 1 9.69 9.04 0.61 o 6 4 1 7.74 10.21 0.77 o 7 4 1 82.47 82.75 3.23 o -11 5 1 14.22 15.65 0.99 o -10 5 1 59.74 59.02 1.16 o -9 5 1 120.58 126.38 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