#------------------------------------------------------------------------------ #$Date: 2016-06-23 04:16:45 +0300 (Thu, 23 Jun 2016) $ #$Revision: 183847 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241736.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_2241736 _cell_angle_alpha 90.000 _cell_angle_beta 103.222 _cell_angle_gamma 90.000 _cell_length_a 12.6431 _cell_length_b 19.5870 _cell_length_c 7.5403 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file hb75813IP2-SiPcsup2.hkl _cod_data_source_block 3IP2-SiPc _shelx_title ' d13129 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.15 _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 0 240.76 562.37 6.89 o 2 0 0 31.67 66.45 3.56 o 3 0 0 392.29 579.39 7.27 o 4 0 0 1861.76 1846.36 18.01 o 5 0 0 31308.33 32386.37 282.45 o 6 0 0 40629.64 44352.68 391.84 o 7 0 0 4496.40 3959.60 43.18 o 8 0 0 1057.28 1037.73 14.21 o 9 0 0 312.21 385.31 10.32 o 10 0 0 3065.94 2968.68 43.79 o 11 0 0 1791.06 1850.89 35.31 o 12 0 0 6831.85 6843.99 126.47 o 13 0 0 5086.81 4770.75 92.77 o 14 0 0 479.75 589.93 26.87 o 15 0 0 2.67 11.15 14.29 o 1 1 0 6001.40 6607.53 45.08 o 2 1 0 8185.04 8959.39 49.72 o 3 1 0 38007.76 41851.75 236.89 o 4 1 0 13851.04 14063.01 82.68 o 5 1 0 15121.71 16524.19 102.69 o 6 1 0 1062.09 1140.42 10.00 o 7 1 0 3540.97 3368.78 26.41 o 8 1 0 7604.10 7476.67 51.85 o 9 1 0 9584.83 9643.26 72.03 o 10 1 0 6904.37 6862.23 64.55 o 11 1 0 140.68 150.77 13.60 o 12 1 0 17.02 13.40 7.60 o 13 1 0 939.00 913.26 21.35 o 14 1 0 1747.22 1749.86 28.44 o 15 1 0 1431.52 1575.62 37.19 o 0 2 0 2913.92 3534.58 31.58 o 1 2 0 25156.86 27175.02 162.22 o 2 2 0 1321.50 1217.01 8.18 o 3 2 0 9.05 4.38 1.31 o 4 2 0 4858.59 5389.61 33.43 o 5 2 0 4696.51 4429.49 30.63 o 6 2 0 3050.88 2452.23 17.65 o 7 2 0 3767.71 3687.07 28.69 o 8 2 0 4045.26 4402.33 32.91 o 9 2 0 919.31 889.76 10.97 o 10 2 0 22.61 5.52 4.79 o 11 2 0 2939.06 2799.78 33.03 o 12 2 0 2732.35 2596.18 35.42 o 13 2 0 1422.42 1417.13 24.44 o 14 2 0 37.14 44.63 8.48 o 15 2 0 0.11 -10.18 10.54 o 1 3 0 5558.35 6702.81 41.87 o 2 3 0 156.90 212.61 3.56 o 3 3 0 657.08 631.52 5.98 o 4 3 0 5111.76 5237.96 30.83 o 5 3 0 200.69 123.89 2.73 o 6 3 0 15.82 16.01 2.20 o 7 3 0 1048.58 1083.71 9.98 o 8 3 0 283.70 174.73 4.13 o 9 3 0 2825.66 2885.52 24.14 o 10 3 0 2.32 -5.23 5.23 o 11 3 0 653.84 652.71 13.09 o 12 3 0 235.85 231.16 9.95 o 13 3 0 530.27 506.23 15.70 o 14 3 0 151.78 140.39 12.20 o 15 3 0 169.08 136.65 14.18 o 0 4 0 846.15 1006.31 11.78 o 1 4 0 155.99 153.20 3.26 o 2 4 0 852.68 951.70 11.17 o 3 4 0 327.44 420.70 4.80 o 4 4 0 94.26 61.01 2.24 o 5 4 0 106.90 138.88 3.60 o 6 4 0 121.44 186.64 4.48 o 7 4 0 101.51 104.61 3.25 o 8 4 0 898.96 1030.12 10.54 o 9 4 0 287.71 252.46 6.39 o 10 4 0 1786.23 1732.08 21.77 o 11 4 0 476.64 443.25 11.61 o 12 4 0 231.72 218.68 13.23 o 13 4 0 63.91 54.41 9.19 o 14 4 0 26.79 13.44 9.39 o 15 4 0 143.41 151.80 13.88 o 1 5 0 448.27 911.79 6.37 o 2 5 0 4075.03 4268.44 25.86 o 3 5 0 2847.73 2763.73 19.08 o 4 5 0 5251.80 5617.43 36.06 o 5 5 0 4364.87 5268.57 40.44 o 6 5 0 512.05 606.95 6.76 o 7 5 0 3022.03 3093.61 23.92 o 8 5 0 1081.45 971.96 11.23 o 9 5 0 4794.01 4936.66 44.04 o 10 5 0 937.25 999.69 17.08 o 11 5 0 136.30 136.84 7.81 o 12 5 0 12.59 -0.41 7.82 o 13 5 0 125.32 120.63 11.16 o 14 5 0 376.83 377.25 16.46 o 15 5 0 521.08 576.08 21.38 o 0 6 0 23289.10 24694.22 177.04 o 1 6 0 31814.37 35465.08 191.54 o 2 6 0 2767.32 2671.34 17.48 o 3 6 0 352.05 285.83 4.20 o 4 6 0 5695.81 5921.42 40.86 o 5 6 0 8608.47 8446.59 61.83 o 6 6 0 5303.41 5245.37 42.18 o 7 6 0 16225.75 16838.47 117.22 o 8 6 0 108.59 100.76 3.85 o 9 6 0 748.55 761.23 10.65 o 10 6 0 2681.83 2485.74 31.20 o 11 6 0 1415.66 1358.12 21.35 o 12 6 0 3281.55 3202.44 76.80 o 13 6 0 1692.08 1831.49 47.74 o 14 6 0 973.58 963.59 24.40 o 15 6 0 0.80 -1.47 9.67 o 1 7 0 2486.57 2332.07 15.01 o 2 7 0 15453.40 15364.74 93.19 o 3 7 0 18845.25 18692.75 116.53 o 4 7 0 16780.25 17556.93 121.28 o 5 7 0 5224.36 5727.11 42.89 o 6 7 0 61.84 100.37 3.58 o 7 7 0 2761.39 2677.43 20.66 o 8 7 0 9559.20 9314.18 77.19 o 9 7 0 4019.59 4022.86 42.83 o 10 7 0 7617.04 7506.01 80.87 o 11 7 0 1913.45 1874.77 28.73 o 12 7 0 107.93 68.84 9.09 o 13 7 0 639.47 662.61 20.41 o 14 7 0 1345.16 1380.94 29.25 o 15 7 0 1012.52 1029.07 26.54 o 0 8 0 26362.90 27743.15 248.32 o 1 8 0 13631.21 12950.61 77.38 o 2 8 0 4452.48 4654.42 30.80 o 3 8 0 3957.59 4536.54 30.05 o 4 8 0 625.27 366.38 5.86 o 5 8 0 7900.06 7401.93 63.19 o 6 8 0 17602.01 17728.08 127.85 o 7 8 0 3387.59 3067.60 23.39 o 8 8 0 1673.28 1806.69 17.64 o 9 8 0 1078.37 922.42 15.11 o 10 8 0 129.79 136.21 7.45 o 11 8 0 4476.03 4373.82 60.89 o 12 8 0 2546.54 2458.20 39.54 o 13 8 0 4484.61 4519.61 64.48 o 14 8 0 5.07 1.99 9.51 o 15 8 0 1.77 1.27 10.19 o 1 9 0 1530.09 1258.71 13.28 o 2 9 0 14110.65 14775.99 93.36 o 3 9 0 8434.55 8367.38 60.20 o 4 9 0 3922.18 3643.56 26.59 o 5 9 0 2290.26 2323.69 20.47 o 6 9 0 809.65 832.39 10.23 o 7 9 0 628.11 519.63 8.11 o 8 9 0 10881.21 10919.27 81.83 o 9 9 0 316.13 248.85 13.13 o 10 9 0 3328.31 3273.11 44.42 o 11 9 0 622.10 675.67 19.30 o 12 9 0 439.87 403.41 17.45 o 13 9 0 1494.65 1475.63 29.73 o 14 9 0 615.11 612.83 21.83 o 0 10 0 3013.02 2755.44 26.32 o 1 10 0 3016.82 3036.23 22.77 o 2 10 0 2492.60 2555.79 19.02 o 3 10 0 1694.81 2011.99 15.67 o 4 10 0 23.00 42.70 2.74 o 5 10 0 3947.57 3840.41 29.28 o 6 10 0 1592.23 1606.13 15.14 o 7 10 0 6101.10 6026.41 50.84 o 8 10 0 219.33 224.08 7.99 o 9 10 0 209.71 165.40 7.98 o 10 10 0 697.80 663.46 16.84 o 11 10 0 1354.88 1263.73 25.94 o 12 10 0 457.11 446.69 18.49 o 13 10 0 78.98 70.66 10.42 o 14 10 0 99.52 75.55 11.08 o 1 11 0 1.05 12.80 2.34 o 2 11 0 17.18 17.83 2.51 o 3 11 0 196.85 199.90 5.88 o 4 11 0 211.09 169.94 4.09 o 5 11 0 171.89 253.59 5.96 o 6 11 0 190.78 174.23 4.91 o 7 11 0 257.72 246.55 7.86 o 8 11 0 34.80 41.00 5.31 o 9 11 0 824.37 732.34 15.69 o 10 11 0 0.49 -4.63 7.75 o 11 11 0 13.35 2.71 8.31 o 12 11 0 5.32 -8.56 8.56 o 13 11 0 188.97 164.98 12.35 o 14 11 0 283.93 224.25 17.77 o 0 12 0 5494.95 5945.54 56.37 o 1 12 0 14.08 19.87 2.62 o 2 12 0 2767.89 3118.63 22.46 o 3 12 0 1261.02 1363.43 12.30 o 4 12 0 70.65 96.40 3.59 o 5 12 0 1229.27 1218.24 11.95 o 6 12 0 96.36 98.98 4.92 o 7 12 0 1872.62 1990.00 27.83 o 8 12 0 451.41 487.75 13.32 o 9 12 0 28.78 25.37 7.30 o 10 12 0 49.67 33.05 8.63 o 11 12 0 7.17 -0.90 8.54 o 12 12 0 294.03 325.82 14.59 o 13 12 0 484.50 540.04 21.37 o 14 12 0 264.41 256.16 14.89 o 1 13 0 872.95 754.68 8.60 o 2 13 0 1493.61 1391.68 13.57 o 3 13 0 4510.32 4475.48 31.13 o 4 13 0 3523.51 3664.64 28.04 o 5 13 0 1585.88 1736.06 17.71 o 6 13 0 795.49 952.82 15.08 o 7 13 0 403.94 361.50 12.00 o 8 13 0 1464.25 1458.95 22.59 o 9 13 0 2574.85 2565.26 40.45 o 10 13 0 1451.78 1495.40 28.98 o 11 13 0 1352.25 1448.40 29.54 o 12 13 0 202.12 222.51 13.48 o 13 13 0 485.22 481.82 39.96 o 0 14 0 2098.56 1897.21 23.64 o 1 14 0 9051.27 9383.66 59.87 o 2 14 0 136.72 114.63 3.91 o 3 14 0 1342.70 1470.32 13.67 o 4 14 0 2302.70 2237.95 22.82 o 5 14 0 2659.33 2584.21 27.06 o 6 14 0 6290.98 6387.05 78.69 o 7 14 0 1670.13 1729.98 25.17 o 8 14 0 1264.28 1334.07 26.63 o 9 14 0 87.40 124.86 10.30 o 10 14 0 254.06 245.98 13.25 o 11 14 0 1823.14 1891.02 34.94 o 12 14 0 1186.07 1246.49 28.97 o 13 14 0 809.73 959.25 26.94 o 1 15 0 3024.67 3059.64 23.71 o 2 15 0 3569.15 3458.21 36.42 o 3 15 0 5848.87 5537.75 59.79 o 4 15 0 4969.36 4975.78 49.64 o 5 15 0 503.71 475.15 12.01 o 6 15 0 513.84 479.82 14.18 o 7 15 0 540.52 492.49 17.86 o 8 15 0 1217.01 1252.07 26.40 o 9 15 0 4956.25 5079.68 71.11 o 10 15 0 1074.50 1167.76 26.96 o 11 15 0 47.49 54.32 10.65 o 12 15 0 5.53 -7.24 10.19 o 0 16 0 21355.59 21778.94 279.75 o 1 16 0 423.22 399.78 11.34 o 2 16 0 721.55 655.57 13.04 o 3 16 0 750.68 683.84 18.70 o 4 16 0 101.80 85.32 7.40 o 5 16 0 2311.15 2229.12 37.65 o 6 16 0 4796.88 4549.08 63.92 o 7 16 0 2205.54 2417.45 39.43 o 8 16 0 75.13 42.59 9.64 o 9 16 0 78.94 48.01 9.99 o 10 16 0 553.64 584.35 21.57 o 11 16 0 123.96 96.09 11.88 o 12 16 0 1871.93 1967.84 38.42 o 1 17 0 864.73 780.94 23.72 o 2 17 0 238.32 180.64 8.77 o 3 17 0 3330.67 3052.81 43.18 o 4 17 0 396.61 315.18 13.12 o 5 17 0 1140.74 1063.94 24.48 o 6 17 0 140.28 95.56 10.32 o 7 17 0 237.00 229.50 12.50 o 8 17 0 1309.56 1287.20 28.09 o 9 17 0 574.78 560.30 21.57 o 10 17 0 667.72 728.30 24.04 o 11 17 0 90.25 66.87 11.90 o 0 18 0 587.53 546.49 36.85 o 1 18 0 111.19 74.29 12.71 o 2 18 0 23.53 25.05 11.75 o 3 18 0 18.02 9.69 9.50 o 4 18 0 153.58 118.03 11.91 o 5 18 0 670.40 596.74 20.20 o 6 18 0 302.87 234.49 12.90 o 7 18 0 396.37 297.70 14.35 o 8 18 0 866.58 846.82 24.48 o 9 18 0 154.69 135.28 12.43 o 10 18 0 120.95 86.07 12.21 o 11 18 0 672.15 594.29 24.60 o 1 19 0 257.79 218.11 16.20 o 2 19 0 412.64 487.54 26.04 o 3 19 0 303.16 294.92 18.40 o 4 19 0 37.76 30.15 10.54 o 5 19 0 29.31 47.16 10.16 o 6 19 0 130.75 108.25 11.55 o 7 19 0 288.24 248.12 14.15 o 8 19 0 17.36 24.58 10.88 o 9 19 0 0.13 -10.75 10.75 o 10 19 0 130.25 137.98 18.30 o 0 20 0 678.49 706.49 42.25 o 1 20 0 511.24 663.33 28.28 o 2 20 0 76.55 76.85 13.98 o 3 20 0 163.64 145.10 15.56 o 4 20 0 21.27 8.14 12.07 o 5 20 0 996.27 1024.46 26.26 o 6 20 0 935.30 970.10 26.17 o 7 20 0 21.03 36.32 11.10 o 8 20 0 839.04 877.29 26.96 o 9 20 0 1.36 -1.57 11.24 o 1 21 0 1005.96 1031.87 35.27 o 2 21 0 331.64 433.89 27.64 o 3 21 0 731.95 812.38 33.03 o 4 21 0 1052.77 1117.46 31.78 o 5 21 0 509.38 618.95 23.01 o 6 21 0 10.33 6.96 10.61 o 7 21 0 288.87 251.99 15.37 o 8 21 0 385.08 430.09 23.87 o 9 21 0 489.60 477.78 29.66 o 0 22 0 1117.55 1288.93 57.53 o 1 22 0 716.28 777.26 33.05 o 2 22 0 840.75 934.17 47.19 o 3 22 0 272.11 239.05 19.38 o 4 22 0 381.13 349.52 18.85 o 5 22 0 151.38 166.33 13.68 o 6 22 0 804.92 842.84 26.70 o 7 22 0 1352.31 1607.15 35.84 o 8 22 0 2.16 -17.08 26.07 o 1 23 0 49.51 62.39 15.56 o 2 23 0 607.61 718.40 33.67 o 3 23 0 479.78 549.00 31.14 o 4 23 0 1471.08 1460.93 37.70 o 5 23 0 83.20 85.54 14.66 o 6 23 0 2.22 6.40 11.54 o 0 24 0 230.01 233.70 28.76 o 1 24 0 2030.69 2007.72 54.01 o 2 24 0 33.46 23.82 15.89 o 3 24 0 144.54 118.21 18.43 o 4 24 0 55.76 52.28 14.09 o 5 24 0 488.26 460.11 27.31 o 1 25 0 39.55 54.10 16.83 o 2 25 0 278.97 286.08 22.22 o -16 1 1 0.43 -11.15 11.15 o -15 1 1 54.14 63.99 12.10 o -14 1 1 104.43 106.13 10.30 o -13 1 1 286.74 282.69 10.00 o -12 1 1 178.77 192.81 10.25 o -11 1 1 1941.26 1982.12 20.18 o -10 1 1 1410.53 1294.39 14.43 o -9 1 1 225.57 205.18 4.89 o -8 1 1 999.23 1131.22 10.34 o -7 1 1 5267.84 5881.94 40.78 o -6 1 1 3095.48 3395.77 25.93 o -5 1 1 4341.49 4259.20 31.55 o -4 1 1 1776.31 2382.87 18.07 o -3 1 1 241.09 257.24 3.84 o -2 1 1 12216.34 14280.20 105.90 o -1 1 1 766.47 771.76 10.95 o 0 1 1 10192.53 11406.63 114.59 o 1 1 1 1591.24 2165.58 15.38 o 2 1 1 130.56 92.23 2.66 o 3 1 1 83.29 62.00 2.14 o 4 1 1 388.74 341.99 4.63 o 5 1 1 1077.61 848.01 8.24 o 6 1 1 9657.33 10575.29 71.83 o 7 1 1 757.40 630.59 7.74 o 8 1 1 25.78 23.91 3.39 o 9 1 1 343.78 391.85 8.19 o 10 1 1 3780.32 3753.56 43.19 o 11 1 1 39.68 30.26 6.53 o 12 1 1 1195.60 1232.54 22.49 o 13 1 1 459.36 429.33 16.20 o 14 1 1 108.86 113.48 9.35 o 15 1 1 236.81 241.42 11.48 o -16 2 1 1001.39 1023.34 39.94 o -15 2 1 1472.37 1572.26 36.48 o -14 2 1 1510.95 1505.62 26.96 o -13 2 1 746.00 720.46 15.19 o -12 2 1 32.36 21.79 5.54 o -11 2 1 2223.94 2244.82 24.71 o -10 2 1 3776.20 3754.70 33.08 o -9 2 1 4021.04 4051.16 29.59 o -8 2 1 6000.03 5986.19 41.85 o -7 2 1 1207.51 1115.45 9.88 o -6 2 1 45.93 65.59 3.09 o -5 2 1 2318.41 2195.72 18.06 o -4 2 1 8599.99 9189.97 69.02 o -3 2 1 22645.60 23574.45 176.63 o -2 2 1 5427.46 5783.90 43.76 o -1 2 1 22176.97 25477.52 167.98 o 0 2 1 2426.71 2996.38 20.84 o 1 2 1 13228.43 14614.60 99.93 o 2 2 1 5346.27 4945.49 34.63 o 3 2 1 23324.77 24875.86 159.06 o 4 2 1 6785.67 6974.66 45.77 o 5 2 1 1310.72 1260.43 10.21 o 6 2 1 479.45 410.64 5.83 o 7 2 1 185.32 82.22 3.68 o 8 2 1 4023.93 3732.00 28.78 o 9 2 1 7257.14 7284.26 55.32 o 10 2 1 1995.71 1889.06 25.28 o 11 2 1 1441.94 1492.51 27.27 o 12 2 1 199.75 167.82 9.65 o 13 2 1 391.24 372.25 16.44 o 14 2 1 1065.22 1043.38 22.68 o 15 2 1 1025.27 1126.63 22.56 o -16 3 1 522.06 565.08 25.73 o -15 3 1 112.60 97.30 12.77 o -14 3 1 342.17 345.98 14.96 o -13 3 1 5039.93 4896.04 55.92 o -12 3 1 3101.56 3055.71 46.63 o -11 3 1 4178.55 4297.73 45.85 o -10 3 1 2940.90 2994.43 29.01 o -9 3 1 175.73 165.45 6.05 o -8 3 1 7243.38 7591.12 56.62 o -7 3 1 4474.22 4003.48 32.39 o -6 3 1 27786.05 29161.73 216.99 o -5 3 1 15038.15 15550.00 137.08 o -4 3 1 5069.36 5010.67 37.10 o -3 3 1 1.32 4.39 1.78 o -2 3 1 11169.10 11477.93 82.31 o -1 3 1 10179.96 9639.01 66.72 o 0 3 1 14249.96 13571.14 93.34 o 1 3 1 44536.05 50241.10 372.36 o 2 3 1 10659.00 12132.79 86.19 o 3 3 1 766.35 1120.17 9.07 o 4 3 1 1846.40 1343.88 11.19 o 5 3 1 10443.80 10472.65 70.45 o 6 3 1 23742.27 24513.61 162.97 o 7 3 1 8757.87 9179.17 63.09 o 8 3 1 2595.49 2822.86 22.66 o 9 3 1 94.52 78.54 3.80 o 10 3 1 246.15 183.83 11.66 o 11 3 1 8126.61 8001.38 92.69 o 12 3 1 1864.01 1749.82 27.56 o 13 3 1 2439.48 2525.74 36.48 o 14 3 1 103.53 139.59 10.43 o 15 3 1 67.94 69.06 10.04 o -16 4 1 907.35 1017.03 40.57 o -15 4 1 2849.90 2980.84 54.99 o -14 4 1 2227.33 2252.43 44.09 o -13 4 1 3019.09 2851.77 46.23 o -12 4 1 395.79 358.92 11.69 o -11 4 1 3940.49 3874.78 44.68 o -10 4 1 5332.75 5313.84 45.41 o -9 4 1 7271.73 7285.52 52.75 o -8 4 1 6727.61 6585.46 47.59 o -7 4 1 5414.64 5314.15 38.57 o -6 4 1 1761.28 2292.58 18.59 o -5 4 1 10754.67 11524.43 80.24 o -4 4 1 21772.10 23041.87 158.37 o -3 4 1 21893.09 22121.62 157.55 o -2 4 1 21798.78 22185.15 152.63 o -1 4 1 30907.87 36921.39 264.12 o 0 4 1 13635.10 16678.24 138.13 o 1 4 1 73997.46 85020.31 645.69 o 2 4 1 40471.69 43228.05 296.27 o 3 4 1 9505.43 8406.39 58.76 o 4 4 1 14075.94 14205.33 94.53 o 5 4 1 4008.02 4307.07 30.35 o 6 4 1 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