#------------------------------------------------------------------------------ #$Date: 2019-07-06 06:56:35 +0300 (Sat, 06 Jul 2019) $ #$Revision: 216789 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021703.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_2021703 _cell_angle_alpha 90.000 _cell_angle_beta 104.812 _cell_angle_gamma 90.000 _cell_length_a 10.8485 _cell_length_b 10.1717 _cell_length_c 11.2851 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7530 _cod_data_source_file qp3027hx2_20ksup5.hkl _cod_data_source_block hx2_20k _shelx_title ' exp_858' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.28 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 3645.25 3288.42 84.08 o 4 0 0 503.20 536.38 27.48 o 6 0 0 203.30 201.51 19.78 o 8 0 0 476.00 517.32 38.84 o 10 0 0 902.57 853.84 59.54 o 12 0 0 1409.10 1471.00 92.51 o 1 1 0 695.29 281.82 9.31 o 2 1 0 1513.37 1577.23 32.07 o 3 1 0 2057.97 1971.57 41.94 o 4 1 0 1684.30 1618.87 39.46 o 5 1 0 140.88 170.76 11.55 o 6 1 0 150.59 168.55 12.81 o 7 1 0 136.65 151.37 13.27 o 8 1 0 476.44 445.92 25.45 o 9 1 0 110.83 98.05 16.03 o 10 1 0 55.04 43.52 9.52 o 11 1 0 0.67 -0.22 6.05 o 12 1 0 229.36 221.76 33.98 o 13 1 0 31.04 39.75 17.04 o 0 2 0 101.77 148.33 6.15 o 1 2 0 19.97 32.09 6.69 o 2 2 0 25.92 33.29 2.72 o 3 2 0 1647.53 1601.67 35.86 o 4 2 0 1060.31 993.64 28.30 o 5 2 0 157.09 166.62 11.91 o 6 2 0 1485.50 1491.57 57.25 o 7 2 0 886.46 966.34 36.08 o 8 2 0 1.22 2.64 4.14 o 9 2 0 166.97 163.43 16.76 o 10 2 0 100.01 90.24 13.63 o 11 2 0 496.62 521.54 50.56 o 12 2 0 236.33 246.57 38.29 o 13 2 0 664.00 594.81 62.47 o 1 3 0 494.53 435.19 13.52 o 2 3 0 3711.13 3988.71 95.35 o 3 3 0 2611.07 2373.39 41.91 o 4 3 0 126.79 99.94 24.18 o 5 3 0 569.68 566.39 22.24 o 6 3 0 2033.30 2088.05 56.45 o 7 3 0 316.02 330.54 20.01 o 8 3 0 519.26 606.14 30.23 o 9 3 0 6.07 12.95 6.07 o 10 3 0 121.41 119.44 23.08 o 11 3 0 436.43 461.27 48.73 o 12 3 0 18.23 29.31 14.47 o 0 4 0 19.64 55.72 5.40 o 1 4 0 5841.23 6172.45 92.15 o 2 4 0 547.75 532.80 36.36 o 3 4 0 587.15 690.67 26.62 o 4 4 0 160.87 139.10 12.91 o 5 4 0 1.04 -1.00 2.17 o 6 4 0 364.76 383.51 19.45 o 7 4 0 745.89 762.80 49.64 o 8 4 0 54.08 47.81 13.37 o 9 4 0 34.58 35.54 13.19 o 10 4 0 724.37 722.13 58.80 o 11 4 0 86.09 105.88 23.81 o 12 4 0 359.59 300.43 43.78 o 1 5 0 172.53 194.06 7.64 o 2 5 0 199.49 226.73 14.58 o 3 5 0 1529.02 1411.79 43.73 o 4 5 0 181.71 180.41 14.81 o 5 5 0 385.54 421.52 32.24 o 6 5 0 14.38 26.56 10.26 o 7 5 0 287.50 283.39 30.23 o 8 5 0 1256.04 1133.57 67.96 o 9 5 0 463.43 370.41 39.75 o 10 5 0 260.61 265.07 35.90 o 11 5 0 349.48 362.35 45.43 o 12 5 0 161.12 106.80 27.30 o 0 6 0 86.03 107.03 9.14 o 1 6 0 415.92 415.72 12.97 o 2 6 0 6.22 3.69 3.62 o 3 6 0 67.39 66.78 7.98 o 4 6 0 925.10 889.74 36.67 o 5 6 0 367.43 371.96 24.20 o 6 6 0 514.26 448.81 37.74 o 7 6 0 488.71 459.25 40.48 o 8 6 0 6.76 0.55 6.59 o 9 6 0 451.60 513.11 48.73 o 10 6 0 23.86 28.39 13.37 o 11 6 0 203.51 216.71 36.64 o 1 7 0 765.22 718.14 25.21 o 2 7 0 1148.29 1182.15 35.15 o 3 7 0 348.63 335.86 18.48 o 4 7 0 4.65 4.23 4.20 o 5 7 0 826.68 830.51 39.28 o 6 7 0 937.45 932.80 58.25 o 7 7 0 3.99 2.02 5.31 o 8 7 0 85.50 66.86 18.14 o 9 7 0 716.82 737.88 61.00 o 10 7 0 389.19 359.97 45.06 o 0 8 0 502.71 429.21 40.85 o 1 8 0 3.71 -1.25 5.37 o 2 8 0 18.75 23.26 5.62 o 3 8 0 31.44 23.44 5.94 o 4 8 0 547.64 438.45 27.14 o 5 8 0 6.25 -0.39 4.73 o 6 8 0 110.33 84.63 18.32 o 7 8 0 558.74 534.36 47.45 o 8 8 0 37.63 52.76 16.30 o 9 8 0 17.42 21.25 13.74 o 10 8 0 6.83 -4.76 8.79 o 1 9 0 9.09 24.86 9.43 o 2 9 0 2383.48 2230.59 75.70 o 3 9 0 1350.65 1345.77 57.69 o 4 9 0 1.63 -4.41 4.41 o 5 9 0 31.46 30.89 7.98 o 6 9 0 67.37 80.42 14.28 o 7 9 0 348.63 295.08 36.55 o 8 9 0 75.24 61.92 18.50 o 9 9 0 182.27 231.55 36.64 o 0 10 0 530.10 554.88 51.29 o 1 10 0 29.75 6.87 9.62 o 2 10 0 62.78 75.54 13.84 o 3 10 0 387.39 412.58 33.23 o 4 10 0 26.07 27.71 9.68 o 5 10 0 143.45 134.21 19.29 o 6 10 0 303.06 281.04 44.24 o 7 10 0 441.31 436.90 47.81 o 8 10 0 122.32 103.87 25.10 o 1 11 0 130.33 113.97 22.44 o 2 11 0 48.14 60.05 13.40 o 3 11 0 2.12 -6.66 14.29 o 4 11 0 0.10 -0.76 6.34 o 5 11 0 290.01 355.53 32.58 o 0 12 0 5.72 37.37 16.12 o 1 12 0 253.40 285.46 28.86 o 2 12 0 192.87 157.99 21.93 o 3 12 0 2.25 5.42 7.30 o 4 12 0 1.03 -7.42 7.79 o 5 12 0 8.56 37.74 17.95 o 1 13 0 0.05 -14.47 14.47 o 2 13 0 0.26 -12.09 12.09 o 3 13 0 205.60 207.92 36.82 o -13 0 1 418.55 366.56 45.98 o -11 0 1 1828.96 1811.19 94.16 o -9 0 1 12.08 28.76 9.89 o -7 0 1 681.24 691.72 40.12 o -5 0 1 1482.19 1632.21 58.80 o -3 0 1 11930.92 12113.90 285.04 o -1 0 1 19.51 2.02 1.10 o 1 0 1 186.23 265.99 15.39 o 3 0 1 10187.38 9994.59 247.12 o 5 0 1 5808.42 6602.30 182.09 o 7 0 1 2942.79 2987.26 109.73 o 9 0 1 607.62 632.37 49.83 o 11 0 1 1868.65 2011.96 107.71 o 13 0 1 120.38 108.63 25.83 o -13 1 1 568.17 522.82 55.87 o -12 1 1 3.22 2.20 5.42 o -11 1 1 296.64 268.64 24.91 o -10 1 1 155.01 148.26 16.45 o -9 1 1 107.34 117.90 13.42 o -8 1 1 64.00 57.76 8.74 o -7 1 1 31.88 24.04 8.98 o -6 1 1 39.62 69.53 35.08 o -5 1 1 470.13 502.34 19.92 o -4 1 1 5843.86 5980.16 108.95 o -3 1 1 31.70 30.42 4.01 o -2 1 1 393.44 411.62 12.34 o -1 1 1 162.28 167.90 6.52 o 0 1 1 1691.64 1497.01 89.85 o 1 1 1 174.00 189.79 6.68 o 2 1 1 602.42 652.25 14.49 o 3 1 1 1093.72 1081.05 30.34 o 4 1 1 3875.20 4135.60 84.94 o 5 1 1 97.86 83.68 9.06 o 6 1 1 490.94 508.30 24.72 o 7 1 1 0.96 0.92 3.76 o 8 1 1 474.79 474.91 28.34 o 9 1 1 1043.68 1006.71 59.17 o 10 1 1 219.00 200.64 20.92 o 11 1 1 40.86 71.88 14.36 o 12 1 1 189.07 200.04 23.71 o 13 1 1 300.30 247.12 39.94 o -13 2 1 0.00 -11.72 11.72 o -12 2 1 387.32 379.93 45.06 o -11 2 1 148.99 150.98 17.70 o -10 2 1 60.75 51.10 10.15 o -9 2 1 105.80 104.46 12.63 o -8 2 1 21.13 17.58 5.53 o -7 2 1 1373.43 1341.78 42.08 o -6 2 1 1438.92 1439.86 40.81 o -5 2 1 485.49 456.16 18.53 o -4 2 1 1464.07 1491.34 36.02 o -3 2 1 24.86 21.45 2.77 o -2 2 1 8836.29 9052.26 150.61 o -1 2 1 2868.09 2845.92 54.73 o 0 2 1 20.04 11.17 2.03 o 1 2 1 198.38 253.56 15.55 o 2 2 1 1.73 7.82 2.96 o 3 2 1 120.37 146.47 7.93 o 4 2 1 8932.24 9347.03 173.53 o 5 2 1 146.13 125.70 10.84 o 6 2 1 869.53 872.96 33.63 o 7 2 1 2.03 1.91 4.76 o 8 2 1 110.01 102.82 13.14 o 9 2 1 212.75 192.87 19.22 o 10 2 1 5.42 16.25 7.19 o 11 2 1 41.17 15.75 13.37 o 12 2 1 329.53 385.43 48.00 o 13 2 1 114.78 76.21 24.36 o -13 3 1 669.62 705.46 67.23 o -12 3 1 686.86 662.78 60.82 o -11 3 1 193.79 254.27 34.81 o -10 3 1 58.87 49.64 15.02 o -9 3 1 4.19 7.46 4.79 o -8 3 1 13.67 16.03 6.14 o -7 3 1 27.68 27.33 5.79 o -6 3 1 11.48 6.71 2.34 o -5 3 1 906.17 875.92 26.93 o -4 3 1 1997.23 1938.83 42.78 o -3 3 1 680.31 811.67 20.26 o -2 3 1 400.43 348.62 15.10 o -1 3 1 6743.45 6101.64 109.39 o 0 3 1 4.19 14.36 2.52 o 1 3 1 650.82 720.66 19.51 o 2 3 1 1247.09 1120.55 32.90 o 3 3 1 5304.51 5525.17 121.36 o 4 3 1 18.89 23.37 3.12 o 5 3 1 1300.51 1320.48 30.21 o 6 3 1 105.83 124.69 9.56 o 7 3 1 2661.78 2694.18 72.64 o 8 3 1 169.16 122.39 14.06 o 9 3 1 12.90 10.08 6.96 o 10 3 1 8.72 0.00 8.79 o 11 3 1 270.30 225.14 35.54 o 12 3 1 3.89 -4.95 10.44 o -12 4 1 805.30 823.98 69.79 o -11 4 1 265.41 275.33 37.37 o -10 4 1 53.14 71.26 17.22 o -9 4 1 59.30 67.60 16.30 o -8 4 1 407.07 380.67 35.90 o -7 4 1 608.21 654.56 27.16 o -6 4 1 237.87 235.05 17.77 o -5 4 1 92.37 74.00 19.88 o -4 4 1 9.88 12.07 8.43 o -3 4 1 6.13 4.43 1.44 o -2 4 1 1450.00 1482.63 39.50 o -1 4 1 9855.31 9570.18 136.49 o 0 4 1 104.50 89.17 4.99 o 1 4 1 4.25 1.69 1.78 o 2 4 1 1070.19 1004.88 26.89 o 3 4 1 1204.31 1238.02 39.84 o 4 4 1 2224.91 2217.60 71.44 o 5 4 1 2910.52 2917.95 69.94 o 6 4 1 7.44 11.84 5.31 o 7 4 1 186.08 181.54 24.91 o 8 4 1 233.41 259.21 32.06 o 9 4 1 36.50 26.38 11.36 o 10 4 1 131.63 126.22 25.46 o 11 4 1 402.96 369.31 46.35 o 12 4 1 19.11 10.26 11.91 o -12 5 1 13.24 10.62 8.79 o -11 5 1 35.19 42.32 14.66 o -10 5 1 2.42 0.37 8.61 o -9 5 1 108.01 112.29 21.25 o -8 5 1 173.20 157.73 23.26 o -7 5 1 36.59 43.23 12.09 o -6 5 1 71.01 82.80 15.02 o -5 5 1 371.75 452.11 32.24 o -4 5 1 151.93 139.19 25.46 o -3 5 1 1375.95 1503.78 44.39 o -2 5 1 547.15 602.46 29.58 o -1 5 1 904.13 1092.96 33.02 o 0 5 1 194.48 180.40 7.92 o 1 5 1 41.54 63.98 4.35 o 2 5 1 590.90 542.32 20.26 o 3 5 1 2569.04 2511.14 65.47 o 4 5 1 223.52 227.84 19.33 o 5 5 1 9.36 18.69 6.59 o 6 5 1 166.84 183.92 23.81 o 7 5 1 102.79 104.42 19.60 o 8 5 1 83.08 94.89 19.97 o 9 5 1 229.68 216.90 31.51 o 10 5 1 170.84 144.35 28.39 o 11 5 1 15.50 14.11 12.09 o -11 6 1 20.39 2.56 10.26 o -10 6 1 1012.52 935.91 69.43 o -9 6 1 378.12 357.58 39.20 o -8 6 1 11.75 2.02 6.59 o -7 6 1 512.77 468.60 39.02 o -6 6 1 80.63 76.39 14.84 o -5 6 1 21.30 20.52 7.33 o -4 6 1 0.73 8.23 4.17 o -3 6 1 495.68 512.71 24.87 o -2 6 1 103.65 122.69 11.54 o -1 6 1 158.92 153.44 9.33 o 0 6 1 4128.51 4563.40 67.25 o 1 6 1 1.82 3.32 1.56 o 2 6 1 956.25 1008.05 31.01 o 3 6 1 12.54 12.96 4.00 o 4 6 1 234.87 226.28 18.53 o 5 6 1 1253.80 1176.86 47.05 o 6 6 1 119.53 122.74 20.88 o 7 6 1 29.71 23.26 10.99 o 8 6 1 42.41 37.55 13.92 o 9 6 1 420.50 421.15 46.35 o 10 6 1 885.69 799.80 68.70 o 11 6 1 753.40 703.99 67.41 o -11 7 1 328.00 327.54 44.15 o -10 7 1 1.89 7.14 11.36 o -9 7 1 504.04 485.82 47.63 o -8 7 1 2.86 -3.11 7.33 o -7 7 1 113.74 126.58 21.25 o -6 7 1 955.94 881.87 54.41 o -5 7 1 854.56 800.90 48.54 o -4 7 1 1762.59 1786.31 57.34 o -3 7 1 176.47 177.78 17.20 o -2 7 1 832.73 792.13 27.34 o -1 7 1 434.62 451.57 19.00 o 0 7 1 24.27 23.62 3.58 o 1 7 1 528.67 574.42 33.45 o 2 7 1 1643.90 1600.88 43.34 o 3 7 1 107.53 106.81 11.78 o 4 7 1 70.46 58.52 8.64 o 5 7 1 730.87 706.70 37.34 o 6 7 1 2570.88 2420.47 106.80 o 7 7 1 72.42 52.76 16.30 o 8 7 1 7.10 3.48 9.16 o 9 7 1 113.20 111.75 24.73 o 10 7 1 68.84 81.52 22.72 o -10 8 1 42.35 34.81 14.29 o -9 8 1 95.71 78.22 21.07 o -8 8 1 272.35 276.07 34.81 o -7 8 1 2039.70 2011.05 96.54 o -6 8 1 22.13 13.74 6.96 o -5 8 1 913.23 901.68 50.01 o -4 8 1 78.58 89.33 10.86 o -3 8 1 14.38 18.70 5.48 o -2 8 1 307.50 299.06 22.30 o -1 8 1 393.34 362.42 26.61 o 0 8 1 37.64 44.24 9.93 o 1 8 1 753.53 786.58 39.11 o 2 8 1 50.46 45.12 7.57 o 3 8 1 1145.21 1084.44 37.59 o 4 8 1 1071.32 1051.90 38.06 o 5 8 1 83.51 68.82 9.92 o 6 8 1 2370.60 2237.52 74.81 o 7 8 1 73.23 101.49 21.62 o 8 8 1 0.87 -10.44 10.44 o 9 8 1 216.48 196.74 34.07 o 10 8 1 87.67 121.45 28.94 o -9 9 1 25.10 27.48 10.26 o -8 9 1 755.12 751.26 60.82 o -7 9 1 267.90 216.53 30.23 o -6 9 1 444.26 412.39 30.22 o -5 9 1 20.26 32.70 7.93 o -4 9 1 6.40 1.63 4.44 o -3 9 1 362.35 342.69 28.63 o -2 9 1 9.53 10.17 6.65 o -1 9 1 31.40 41.59 10.85 o 0 9 1 150.19 140.84 24.18 o 1 9 1 182.12 211.10 21.36 o 2 9 1 333.31 313.29 25.77 o 3 9 1 7.81 17.40 8.47 o 4 9 1 309.59 305.03 22.33 o 5 9 1 1.36 0.81 5.25 o 6 9 1 55.44 63.17 12.94 o 7 9 1 243.86 236.50 34.62 o 8 9 1 614.53 691.17 62.28 o 9 9 1 179.17 123.29 27.84 o -9 10 1 1.00 -12.27 12.27 o -8 10 1 259.92 251.86 46.07 o -7 10 1 0.37 -0.66 5.94 o -6 10 1 85.05 82.77 15.11 o -5 10 1 0.96 2.09 6.73 o -4 10 1 54.97 51.86 18.23 o -3 10 1 7.24 -4.46 12.18 o -2 10 1 1267.31 1170.24 77.95 o -1 10 1 129.34 107.94 16.12 o 0 10 1 1258.52 1112.52 52.66 o 1 10 1 405.29 420.66 31.62 o 2 10 1 61.19 58.06 12.27 o 3 10 1 82.72 77.91 14.38 o 4 10 1 5.04 1.52 5.68 o 5 10 1 636.10 705.58 43.91 o 6 10 1 179.32 204.08 23.79 o 7 10 1 2.60 -11.17 11.17 o 8 10 1 6.57 -13.19 13.19 o -7 11 1 1.94 25.28 15.20 o -6 11 1 361.41 390.38 49.46 o -5 11 1 25.30 31.71 10.69 o -4 11 1 10.51 -0.70 5.95 o -3 11 1 376.08 449.46 36.05 o -2 11 1 28.35 21.36 9.98 o -1 11 1 14.07 19.49 8.00 o 0 11 1 468.59 416.95 33.21 o 1 11 1 138.24 115.76 17.92 o 2 11 1 35.34 29.94 9.19 o 3 11 1 195.12 204.97 24.16 o 4 11 1 23.83 35.69 24.55 o 5 11 1 2.24 -5.50 16.85 o 6 11 1 0.96 -2.38 9.71 o -6 12 1 2.62 -11.54 11.72 o -5 12 1 251.85 300.80 43.97 o -4 12 1 22.53 41.45 12.58 o -3 12 1 2.15 -16.18 16.58 o -2 12 1 26.52 19.81 25.01 o -1 12 1 64.42 81.87 15.96 o 0 12 1 57.60 49.37 12.72 o 1 12 1 164.81 126.60 25.01 o 2 12 1 10.86 7.21 6.07 o 3 12 1 0.00 2.22 6.07 o -1 13 1 29.48 59.17 21.07 o 0 13 1 4.76 -2.20 9.71 o 1 13 1 84.23 73.83 22.17 o 2 13 1 79.31 43.60 17.59 o -14 0 2 1488.35 1551.61 101.30 o -12 0 2 251.69 285.04 35.72 o -10 0 2 1930.25 1981.55 90.68 o -8 0 2 1851.30 1758.98 74.74 o -6 0 2 5974.27 6251.86 171.83 o -4 0 2 245.40 245.11 17.77 o -2 0 2 627.24 515.68 26.75 o 0 0 2 3982.38 3915.47 105.33 o 2 0 2 1431.49 1567.91 60.64 o 4 0 2 754.68 886.45 46.53 o 6 0 2 39.43 29.86 10.08 o 8 0 2 3155.11 3082.70 124.02 o 10 0 2 1122.93 1097.30 75.47 o 12 0 2 1.80 17.59 13.01 o -14 1 2 48.29 41.03 17.40 o -13 1 2 173.58 128.78 27.48 o -12 1 2 463.48 503.77 34.19 o -11 1 2 509.48 540.84 41.40 o -10 1 2 23.06 7.67 4.81 o -9 1 2 315.71 319.98 27.39 o -8 1 2 45.46 29.94 6.36 o -7 1 2 422.59 478.13 22.78 o -6 1 2 811.22 867.40 29.80 o -5 1 2 81.57 81.74 13.28 o -4 1 2 536.41 529.66 19.18 o -3 1 2 2841.84 2665.92 109.36 o -2 1 2 422.32 383.23 23.54 o -1 1 2 1832.24 1768.60 40.37 o 0 1 2 65.54 43.33 4.85 o 1 1 2 7813.50 7864.22 158.97 o 2 1 2 318.62 283.88 9.97 o 3 1 2 85.99 98.80 7.23 o 4 1 2 254.06 279.33 17.29 o 5 1 2 1.84 0.27 3.63 o 6 1 2 104.53 101.88 11.79 o 7 1 2 839.00 864.78 38.43 o 8 1 2 674.00 680.07 90.40 o 9 1 2 92.76 90.22 14.38 o 10 1 2 1080.20 935.30 48.62 o 11 1 2 99.34 92.85 16.44 o 12 1 2 240.25 226.08 27.13 o 13 1 2 3.80 12.64 13.19 o -13 2 2 9.21 10.81 10.99 o -12 2 2 14.14 1.65 7.69 o -11 2 2 8.25 2.13 9.98 o -10 2 2 33.16 40.84 8.95 o -9 2 2 385.91 368.69 23.22 o -8 2 2 73.96 74.69 9.63 o -7 2 2 3494.70 3795.04 84.70 o -6 2 2 104.42 117.33 9.85 o -5 2 2 0.10 3.54 4.76 o -4 2 2 3.73 6.94 2.88 o -3 2 2 37.82 29.59 3.31 o -2 2 2 5058.64 4639.14 168.44 o -1 2 2 3987.72 4197.58 110.65 o 0 2 2 1235.96 1048.72 27.64 o 1 2 2 2533.81 2505.80 37.85 o 2 2 2 43.78 43.49 4.73 o 3 2 2 2104.58 2233.74 46.96 o 4 2 2 1262.67 1308.07 32.10 o 5 2 2 5.69 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