#------------------------------------------------------------------------------ #$Date: 2021-09-11 05:07:56 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269101 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243912.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_2243912 _cell_angle_alpha 90.000 _cell_angle_beta 96.746 _cell_angle_gamma 90.000 _cell_length_a 11.0631 _cell_length_b 9.7215 _cell_length_c 21.9271 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.8026 _cod_data_source_file tx2042Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.21 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 10.61 4.67 2.54 o 2 0 0 958.69 1195.62 32.12 o 3 0 0 9653.72 9390.90 332.42 o 4 0 0 5285.06 5789.90 284.52 o 5 0 0 3215.42 2728.52 109.85 o 6 0 0 1358.27 1322.20 39.42 o 7 0 0 4153.92 3766.07 142.85 o 8 0 0 5306.86 5202.51 245.37 o 9 0 0 34.44 26.19 3.73 o 10 0 0 807.53 791.01 30.26 o 11 0 0 2311.67 2586.55 207.73 o 12 0 0 56.21 105.97 9.88 o 13 0 0 289.04 275.62 25.89 o 1 1 0 290.00 358.67 11.38 o 2 1 0 5328.09 5314.72 160.50 o 3 1 0 11925.62 11908.91 350.41 o 4 1 0 674.99 589.05 20.30 o 5 1 0 961.33 839.29 25.61 o 6 1 0 327.93 337.30 9.01 o 7 1 0 198.92 224.02 7.39 o 8 1 0 42.17 50.75 2.36 o 9 1 0 101.32 70.49 3.20 o 10 1 0 123.04 110.07 5.01 o 11 1 0 19.78 9.91 2.86 o 12 1 0 11.02 17.54 3.25 o 13 1 0 10.01 10.81 4.43 o 0 2 0 1352.70 1199.48 43.53 o 1 2 0 16173.32 17214.95 409.90 o 2 2 0 89378.78 90167.99 2155.05 o 3 2 0 1200.83 1335.15 41.06 o 4 2 0 491.45 498.14 15.94 o 5 2 0 4467.65 4572.78 151.89 o 6 2 0 8426.51 8153.42 307.41 o 7 2 0 2186.84 2279.60 73.09 o 8 2 0 1090.53 1068.71 31.19 o 9 2 0 631.07 585.09 18.23 o 10 2 0 232.08 259.35 9.87 o 11 2 0 120.91 114.55 6.71 o 12 2 0 120.23 80.17 6.46 o 13 2 0 2964.85 2807.20 239.30 o 1 3 0 1994.22 1912.19 56.23 o 2 3 0 556.79 481.64 16.67 o 3 3 0 17.79 54.86 3.43 o 4 3 0 59.15 50.53 3.43 o 5 3 0 1703.83 1602.32 43.51 o 6 3 0 87.68 67.76 3.25 o 7 3 0 196.81 175.16 6.40 o 8 3 0 1727.20 1791.63 57.32 o 9 3 0 756.40 799.87 27.43 o 10 3 0 768.95 783.06 28.49 o 11 3 0 41.61 47.88 4.65 o 12 3 0 98.22 103.22 6.98 o 13 3 0 554.31 493.01 28.66 o 0 4 0 1411.78 1382.46 56.11 o 1 4 0 2597.88 2556.14 90.75 o 2 4 0 141.22 161.16 6.48 o 3 4 0 81.63 118.48 5.87 o 4 4 0 510.63 522.99 16.34 o 5 4 0 2964.38 2886.01 106.65 o 6 4 0 8.43 19.23 1.91 o 7 4 0 2400.10 2384.07 84.25 o 8 4 0 2035.34 2042.26 73.48 o 9 4 0 822.10 885.36 27.57 o 10 4 0 2174.82 2205.22 89.46 o 11 4 0 53.37 68.32 4.64 o 12 4 0 12.94 16.42 3.70 o 1 5 0 310.29 322.17 14.25 o 2 5 0 259.01 246.99 8.66 o 3 5 0 3.77 5.19 1.46 o 4 5 0 6943.69 6464.43 277.28 o 5 5 0 245.79 267.67 10.07 o 6 5 0 732.44 703.42 24.89 o 7 5 0 549.54 682.39 20.66 o 8 5 0 1400.90 1481.40 52.17 o 9 5 0 619.81 711.17 22.30 o 10 5 0 24.63 16.85 3.08 o 11 5 0 1708.75 1836.36 78.58 o 12 5 0 40.77 45.95 4.25 o 0 6 0 4407.83 4138.27 170.44 o 1 6 0 185.38 249.71 9.40 o 2 6 0 71.90 68.55 3.85 o 3 6 0 531.93 521.73 17.65 o 4 6 0 83.36 88.41 4.44 o 6 6 0 790.49 759.40 25.05 o 7 6 0 182.31 256.62 11.89 o 8 6 0 1090.22 1118.60 37.05 o 9 6 0 753.16 824.04 26.48 o 10 6 0 189.64 213.73 9.52 o 11 6 0 277.93 231.13 9.47 o 1 7 0 167.78 138.45 5.95 o 2 7 0 1990.58 1845.62 64.49 o 3 7 0 799.18 741.75 24.59 o 4 7 0 114.63 99.95 4.96 o 5 7 0 966.68 1105.07 43.23 o 6 7 0 37.45 113.85 6.95 o 7 7 0 27.28 35.26 3.28 o 8 7 0 363.79 360.14 14.18 o 9 7 0 276.92 283.93 11.25 o 10 7 0 13.43 34.76 2.98 o 11 7 0 3.93 23.66 5.52 o 0 8 0 20.90 38.42 6.75 o 1 8 0 634.29 689.78 28.47 o 2 8 0 2159.28 2159.98 94.92 o 3 8 0 269.06 321.05 12.05 o 4 8 0 27.91 67.61 5.32 o 5 8 0 327.78 372.49 15.33 o 6 8 0 451.90 475.27 20.25 o 7 8 0 323.05 320.19 14.00 o 8 8 0 130.42 190.26 8.92 o 9 8 0 92.47 78.74 5.68 o 10 8 0 545.49 518.30 25.57 o 1 9 0 1086.92 1017.42 61.28 o 2 9 0 37.41 32.36 4.73 o 3 9 0 1941.54 1883.65 89.29 o 4 9 0 166.54 265.40 12.74 o 5 9 0 420.77 483.77 21.48 o 6 9 0 489.72 495.22 29.43 o 7 9 0 166.70 180.68 14.46 o 8 9 0 264.01 307.21 16.68 o 9 9 0 37.62 58.18 14.68 o 0 10 0 4010.34 4261.45 647.10 o 1 10 0 544.81 585.11 35.52 o 2 10 0 28.50 43.44 15.48 o 3 10 0 363.06 423.52 22.73 o 4 10 0 16.08 20.04 4.82 o 5 10 0 9.32 17.55 7.71 o 6 10 0 185.44 214.07 17.41 o 7 10 0 38.36 33.84 6.74 o 1 11 0 148.20 136.28 29.49 o 2 11 0 323.57 315.76 28.77 o 3 11 0 328.12 365.61 33.11 o 4 11 0 86.52 76.96 11.08 o -13 1 1 162.91 141.63 28.78 o -12 1 1 106.75 99.18 6.40 o -11 1 1 192.48 218.49 8.41 o -10 1 1 55.08 51.31 3.43 o -9 1 1 145.17 165.13 5.54 o -8 1 1 5.39 40.66 2.07 o -7 1 1 223.04 255.88 7.18 o -6 1 1 48.36 56.06 2.15 o -5 1 1 960.87 929.20 27.89 o -4 1 1 3.34 23.11 2.40 o -3 1 1 21.52 8.91 2.78 o -2 1 1 10596.81 11684.56 394.25 o -1 1 1 11.20 9.05 3.09 o 0 1 1 40.20 43.45 2.52 o 1 1 1 52.26 73.06 4.89 o 2 1 1 15615.64 16117.12 531.59 o 3 1 1 850.10 826.56 26.34 o 4 1 1 12.30 5.93 1.72 o 5 1 1 90.99 58.42 4.07 o 6 1 1 15.03 34.40 1.55 o 7 1 1 33.84 21.48 1.54 o 8 1 1 39.01 51.59 2.62 o 9 1 1 165.12 152.72 5.33 o 10 1 1 1199.74 1135.08 48.49 o 11 1 1 4.28 8.30 3.14 o 12 1 1 19.89 18.56 3.27 o 13 1 1 19.88 14.72 4.63 o -13 2 1 290.25 272.10 38.34 o -12 2 1 132.86 129.00 8.68 o -11 2 1 34.89 32.82 4.79 o -10 2 1 860.23 845.36 28.47 o -9 2 1 401.88 416.66 12.79 o -8 2 1 2310.53 2184.31 68.71 o -7 2 1 868.84 861.71 25.37 o -6 2 1 1574.78 1555.38 46.37 o -5 2 1 576.87 620.33 21.29 o -4 2 1 226.04 258.13 12.50 o -3 2 1 528.27 588.01 21.29 o -2 2 1 5025.37 5448.32 211.61 o -1 2 1 1445.24 1560.98 52.00 o 0 2 1 5468.82 5481.29 146.25 o 1 2 1 1295.46 1550.09 49.93 o 2 2 1 9592.25 10061.80 277.28 o 3 2 1 11692.96 12322.43 368.26 o 4 2 1 99.93 142.61 5.36 o 5 2 1 4792.37 4486.53 181.54 o 6 2 1 256.61 328.46 15.14 o 7 2 1 358.69 358.76 10.83 o 8 2 1 578.85 582.97 19.81 o 9 2 1 229.53 256.06 8.98 o 10 2 1 388.18 407.66 14.32 o 11 2 1 131.76 156.85 8.03 o 12 2 1 21.66 48.14 4.67 o 13 2 1 227.84 207.96 15.86 o -13 3 1 270.71 223.14 17.16 o -12 3 1 415.15 439.29 29.30 o -11 3 1 26.80 45.70 5.31 o -10 3 1 676.22 705.19 26.15 o -9 3 1 244.74 283.61 10.47 o -8 3 1 1022.00 1103.45 35.26 o -7 3 1 235.23 281.57 8.86 o -6 3 1 138.14 125.30 5.72 o -5 3 1 1861.69 1704.32 47.97 o -4 3 1 8932.36 8698.21 306.42 o -3 3 1 5400.37 5667.92 154.27 o -2 3 1 1742.96 1346.21 42.68 o -1 3 1 955.56 1066.72 31.59 o 0 3 1 777.46 854.34 26.16 o 1 3 1 808.36 783.97 24.95 o 2 3 1 34.58 72.01 4.25 o 3 3 1 279.40 233.19 11.51 o 4 3 1 9703.96 9721.63 382.39 o 5 3 1 1504.76 1503.73 43.95 o 6 3 1 83.88 91.94 4.10 o 7 3 1 92.54 109.47 5.50 o 8 3 1 4216.89 4196.88 176.97 o 9 3 1 117.34 101.54 5.54 o 10 3 1 16.59 17.73 3.41 o 11 3 1 806.65 685.35 38.80 o 12 3 1 36.08 47.01 7.73 o 13 3 1 264.15 263.39 17.71 o -12 4 1 457.34 460.27 19.92 o -11 4 1 265.09 284.10 10.95 o -10 4 1 54.89 70.28 4.73 o -9 4 1 1343.08 1407.12 46.99 o -8 4 1 2.16 12.25 2.66 o -7 4 1 25.32 52.45 3.72 o -6 4 1 1568.29 1614.13 52.87 o -5 4 1 32.24 32.48 2.35 o -4 4 1 109.50 74.28 4.26 o -3 4 1 907.51 887.41 33.12 o -2 4 1 7858.75 7607.80 243.47 o -1 4 1 97.32 108.18 5.93 o 0 4 1 448.69 505.61 17.62 o 1 4 1 4315.31 4885.19 156.72 o 2 4 1 1003.82 1085.58 51.11 o 3 4 1 4661.89 4668.79 163.80 o 4 4 1 203.24 249.02 8.24 o 5 4 1 548.09 659.20 21.48 o 6 4 1 7.88 34.88 2.57 o 7 4 1 2725.29 2506.57 89.82 o 8 4 1 1278.35 1469.75 46.00 o 9 4 1 15.42 18.85 3.00 o 10 4 1 681.92 659.16 22.27 o 11 4 1 334.77 370.75 14.23 o 12 4 1 1.87 5.49 3.31 o -12 5 1 7.70 6.36 3.11 o -11 5 1 207.50 247.03 11.00 o -10 5 1 7.66 18.34 2.85 o -9 5 1 5.51 39.14 3.10 o -8 5 1 1651.58 1608.63 60.00 o -7 5 1 253.50 319.53 10.33 o -6 5 1 10.27 16.07 2.13 o -5 5 1 709.43 680.93 20.24 o -4 5 1 1185.47 1129.25 41.97 o -3 5 1 100.10 82.39 7.01 o -2 5 1 313.89 307.37 10.32 o -1 5 1 55.29 101.53 4.76 o 0 5 1 1109.06 1002.06 32.96 o 1 5 1 0.52 13.69 2.01 o 2 5 1 1648.89 1681.67 52.02 o 3 5 1 56.07 61.82 3.55 o 4 5 1 27.42 55.58 4.40 o 5 5 1 210.39 210.31 7.30 o 6 5 1 624.27 647.27 19.22 o 7 5 1 2011.86 2010.84 67.54 o 8 5 1 41.31 49.13 4.37 o 9 5 1 1262.83 1287.36 43.29 o 10 5 1 631.10 613.74 26.49 o 11 5 1 362.44 358.43 17.16 o 12 5 1 117.98 118.61 8.01 o -11 6 1 72.61 95.40 5.45 o -10 6 1 129.41 167.40 7.43 o -9 6 1 86.76 109.86 5.18 o -8 6 1 3.72 14.28 2.51 o -7 6 1 1185.23 1188.86 37.98 o -6 6 1 580.42 626.02 22.37 o -5 6 1 522.15 580.04 18.29 o -4 6 1 165.32 181.78 7.98 o -3 6 1 308.88 400.60 17.84 o -2 6 1 28.70 22.06 2.49 o -1 6 1 61.79 81.38 5.62 o 0 6 1 362.62 312.25 10.79 o 1 6 1 2264.35 2051.88 68.40 o 2 6 1 45.23 35.58 3.05 o 3 6 1 107.57 105.11 7.96 o 4 6 1 464.68 481.02 15.83 o 5 6 1 3.46 6.09 2.75 o 6 6 1 1641.04 1395.50 46.83 o 7 6 1 411.27 481.35 15.28 o 8 6 1 366.92 334.85 11.54 o 9 6 1 292.92 297.29 11.58 o 10 6 1 1814.16 1721.49 71.42 o 11 6 1 82.18 54.56 3.77 o -11 7 1 447.50 435.71 49.52 o -10 7 1 251.81 278.50 13.47 o -9 7 1 46.34 58.72 3.99 o -8 7 1 0.61 16.65 2.78 o -7 7 1 143.66 138.43 6.24 o -6 7 1 82.88 61.51 7.06 o -5 7 1 8.61 21.65 3.44 o -4 7 1 39.73 48.42 3.55 o -3 7 1 224.20 188.21 14.18 o -2 7 1 2063.49 1931.10 70.95 o -1 7 1 22.15 22.52 2.99 o 0 7 1 2080.79 2081.52 73.66 o 1 7 1 1186.74 1183.58 40.97 o 2 7 1 19.00 44.72 3.56 o 3 7 1 32.27 55.77 4.95 o 4 7 1 111.31 104.33 6.08 o 5 7 1 1323.04 1340.45 58.63 o 6 7 1 1007.19 943.69 36.75 o 7 7 1 0.29 9.65 3.30 o 8 7 1 990.87 1050.33 41.53 o 9 7 1 7.71 8.48 2.96 o 10 7 1 193.88 191.53 8.33 o 11 7 1 273.98 205.93 17.57 o -10 8 1 44.11 25.23 4.00 o -9 8 1 427.90 352.87 15.67 o -8 8 1 56.28 65.06 5.27 o -7 8 1 81.15 96.50 7.10 o -6 8 1 704.83 670.14 31.44 o -5 8 1 122.91 124.27 7.89 o -4 8 1 405.56 435.63 15.83 o -3 8 1 2473.39 2587.99 107.55 o -2 8 1 73.01 66.76 4.66 o -1 8 1 1629.61 1568.14 67.69 o 0 8 1 440.32 495.14 20.42 o 1 8 1 19.89 37.68 4.03 o 2 8 1 477.39 408.11 18.56 o 3 8 1 343.31 344.86 13.72 o 4 8 1 2261.02 2226.52 98.13 o 5 8 1 110.60 81.60 6.54 o 6 8 1 213.48 291.37 11.57 o 7 8 1 54.41 68.06 4.87 o 8 8 1 1.30 2.87 2.89 o 9 8 1 167.90 190.26 9.83 o 10 8 1 315.43 300.14 17.48 o -9 9 1 20.08 31.75 6.98 o -8 9 1 265.21 322.67 23.70 o -7 9 1 7.76 10.80 4.54 o -6 9 1 3.62 25.49 4.12 o -5 9 1 0.09 17.47 5.13 o -4 9 1 60.97 71.09 8.47 o -3 9 1 1.54 36.46 4.57 o -2 9 1 397.68 432.11 19.16 o -1 9 1 2707.55 2597.39 162.24 o 0 9 1 925.44 974.28 56.15 o 1 9 1 165.92 174.45 16.08 o 2 9 1 330.60 354.91 20.62 o 3 9 1 212.21 281.23 17.38 o 4 9 1 961.78 861.51 36.95 o 5 9 1 136.75 167.11 11.19 o 6 9 1 410.70 435.23 28.87 o 7 9 1 1332.56 1406.45 89.09 o 8 9 1 104.03 99.18 7.09 o 9 9 1 402.46 376.42 26.21 o -7 10 1 135.44 113.06 11.63 o -6 10 1 27.96 21.63 4.74 o -5 10 1 238.33 263.79 13.86 o -4 10 1 1263.42 1258.30 79.21 o -3 10 1 858.78 876.15 46.61 o -2 10 1 3.65 9.74 6.33 o -1 10 1 1848.10 1829.85 151.17 o 0 10 1 9.96 74.62 12.96 o 1 10 1 42.54 76.58 22.31 o 2 10 1 73.78 73.64 8.73 o 3 10 1 566.80 582.28 32.90 o 4 10 1 18.11 15.73 4.99 o 5 10 1 87.70 103.11 16.47 o 6 10 1 526.74 618.92 60.85 o 7 10 1 0.71 9.37 5.14 o -5 11 1 15.30 41.26 9.79 o -4 11 1 7.88 30.93 8.60 o -3 11 1 872.68 814.34 75.99 o -2 11 1 111.22 120.86 14.66 o -1 11 1 185.59 161.18 17.61 o 0 11 1 59.51 45.26 6.41 o 1 11 1 590.58 552.41 35.29 o 2 11 1 488.57 516.77 33.10 o 3 11 1 346.08 340.40 30.59 o 4 11 1 3.73 8.73 5.45 o -13 0 2 1119.22 969.51 93.78 o -12 0 2 13255.69 13425.83 3003.19 o -11 0 2 1171.29 1242.90 58.25 o -10 0 2 259.18 282.00 14.02 o -9 0 2 235.82 253.14 9.29 o -8 0 2 611.40 498.73 15.47 o -7 0 2 903.20 867.37 26.91 o -6 0 2 4016.86 4114.62 136.65 o -5 0 2 2072.61 2305.22 85.86 o -4 0 2 15440.47 15937.62 614.49 o -3 0 2 22.47 4.83 2.94 o -2 0 2 21519.25 21848.77 772.74 o -1 0 2 1096.70 874.35 91.26 o 0 0 2 2.65 7.68 3.56 o 1 0 2 756.33 827.37 45.77 o 2 0 2 2782.90 2493.04 88.92 o 3 0 2 32996.05 31162.66 916.83 o 4 0 2 2094.43 2046.06 81.10 o 5 0 2 370.23 296.46 14.72 o 6 0 2 698.43 591.23 18.03 o 7 0 2 2660.07 2815.91 96.61 o 8 0 2 862.24 1010.22 35.14 o 9 0 2 2881.20 2747.08 116.04 o 10 0 2 360.09 360.32 17.49 o 11 0 2 4786.47 5078.85 431.15 o 12 0 2 0.32 27.41 5.94 o 13 0 2 699.69 572.33 53.68 o -13 1 2 4.27 9.30 4.24 o -12 1 2 3.51 5.26 4.02 o -11 1 2 170.12 139.54 6.50 o -10 1 2 6.85 27.05 2.66 o -9 1 2 860.49 809.38 23.33 o -8 1 2 1083.43 1051.53 33.39 o -7 1 2 924.89 869.92 25.61 o -6 1 2 1944.61 1931.11 53.72 o -5 1 2 746.66 700.79 21.49 o -4 1 2 4273.26 4473.38 136.22 o -3 1 2 2134.93 2277.55 73.85 o -2 1 2 502.14 511.18 21.61 o -1 1 2 118.77 146.88 8.71 o 0 1 2 3554.01 3498.59 115.35 o 1 1 2 916.81 972.33 42.35 o 2 1 2 1919.88 1951.32 52.94 o 3 1 2 959.55 924.38 38.38 o 4 1 2 709.62 627.43 20.49 o 5 1 2 139.88 214.36 8.63 o 6 1 2 1238.92 1318.98 34.76 o 7 1 2 1026.72 1132.89 35.16 o 8 1 2 722.69 803.37 22.79 o 9 1 2 728.25 824.41 24.76 o 10 1 2 1182.75 1264.44 44.47 o 11 1 2 777.96 779.07 29.00 o 12 1 2 1276.00 1238.02 58.81 o 13 1 2 430.87 374.95 51.05 o -13 2 2 255.60 274.41 22.01 o -12 2 2 30.51 30.02 4.66 o -11 2 2 8.19 21.90 3.56 o -10 2 2 2492.02 2718.00 105.53 o -9 2 2 613.78 520.26 15.73 o -8 2 2 1462.42 1372.52 40.70 o -7 2 2 9.80 20.03 1.79 o -6 2 2 4020.93 3881.17 121.62 o -5 2 2 3729.47 3458.57 117.80 o -4 2 2 602.49 780.14 34.16 o -3 2 2 3262.04 3444.94 120.37 o -2 2 2 995.12 942.04 35.12 o -1 2 2 200.75 211.29 8.75 o 0 2 2 16135.79 16065.38 453.22 o 1 2 2 15435.96 16150.03 414.40 o 2 2 2 2410.49 2867.59 89.25 o 3 2 2 1145.11 1363.53 47.01 o 4 2 2 59.19 129.31 7.31 o 5 2 2 9309.01 8816.14 337.28 o 6 2 2 52.23 68.19 3.08 o 7 2 2 2134.37 1949.35 59.94 o 8 2 2 623.09 673.15 20.95 o 9 2 2 249.81 303.05 9.84 o 10 2 2 6.91 21.94 3.41 o 11 2 2 113.16 99.93 7.02 o 12 2 2 44.89 61.79 5.23 o 13 2 2 536.85 529.94 78.72 o -13 3 2 218.44 222.52 13.73 o -12 3 2 72.86 72.45 5.39 o -11 3 2 127.55 147.91 9.09 o -10 3 2 990.24 1075.28 41.50 o -9 3 2 1398.87 1456.55 52.68 o -8 3 2 44.12 64.01 3.42 o -7 3 2 3231.80 3142.64 110.42 o -6 3 2 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