#------------------------------------------------------------------------------ #$Date: 2018-06-18 18:53:46 +0300 (Mon, 18 Jun 2018) $ #$Revision: 208483 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/11/2021167.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_2021167 _cell_angle_alpha 90.000 _cell_angle_beta 110.180 _cell_angle_gamma 90.000 _cell_length_a 8.8370 _cell_length_b 20.0560 _cell_length_c 11.0150 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7000 _cod_data_source_file sk36936csup2.hkl _cod_data_source_block 6c _shelx_title ' test2_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.88 _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 2 0 0 24624.53 25357.70 354.79 o 3 0 0 20283.29 21100.91 228.42 o 4 0 0 10536.38 10719.91 120.55 o 5 0 0 17717.73 18726.18 206.83 o 6 0 0 1293.64 1147.19 32.21 o 7 0 0 6350.78 6341.97 102.17 o 8 0 0 1006.17 935.36 31.02 o 9 0 0 684.63 674.44 31.75 o 10 0 0 0.64 -22.53 22.53 o 11 0 0 265.79 259.38 41.91 o 2 1 0 1300.77 1320.95 12.50 o 3 1 0 3917.36 4031.01 32.18 o 4 1 0 1110.63 1096.91 13.97 o 5 1 0 1108.21 1127.62 13.91 o 6 1 0 1654.37 1537.12 28.66 o 7 1 0 361.22 332.37 14.57 o 8 1 0 862.14 841.34 35.06 o 9 1 0 312.51 287.16 15.41 o 10 1 0 8.57 -10.49 14.74 o 11 1 0 217.00 226.91 20.58 o 1 2 0 9229.56 9335.02 122.77 o 2 2 0 19232.49 19797.25 126.97 o 3 2 0 7220.47 7533.09 47.88 o 4 2 0 8636.45 8533.13 62.96 o 5 2 0 13398.18 14321.24 126.53 o 6 2 0 127.85 108.99 5.95 o 7 2 0 2174.20 2182.52 31.73 o 8 2 0 2678.47 2713.90 39.88 o 9 2 0 226.52 213.17 13.39 o 10 2 0 48.22 46.98 16.60 o 11 2 0 13.83 15.79 23.77 o 1 3 0 36.77 40.27 1.38 o 2 3 0 653.50 572.23 5.36 o 3 3 0 3596.92 3633.77 24.17 o 4 3 0 3368.74 3183.04 23.68 o 5 3 0 2118.70 2028.40 17.01 o 6 3 0 5353.07 5130.39 47.97 o 7 3 0 4491.15 4414.98 59.83 o 8 3 0 2290.57 2269.88 34.99 o 9 3 0 2215.05 2161.62 43.55 o 10 3 0 3286.81 3286.17 64.00 o 11 3 0 1173.04 1187.89 39.29 o 0 4 0 24088.10 24462.34 223.27 o 1 4 0 55.87 48.07 1.54 o 2 4 0 1104.86 1023.77 8.83 o 3 4 0 94.74 97.50 3.11 o 4 4 0 535.81 495.50 5.26 o 5 4 0 167.97 176.29 4.31 o 6 4 0 0.34 6.02 2.66 o 7 4 0 556.62 533.13 15.83 o 8 4 0 393.24 382.07 15.87 o 9 4 0 11.29 9.15 9.70 o 10 4 0 20.65 47.04 14.11 o 11 4 0 31.80 57.94 31.09 o 1 5 0 848.43 841.30 6.12 o 2 5 0 1865.77 1698.40 12.10 o 3 5 0 8035.65 8362.66 52.08 o 4 5 0 2659.27 2500.15 17.18 o 5 5 0 10926.22 11092.31 74.20 o 6 5 0 3690.86 3541.19 34.19 o 7 5 0 3638.09 3514.45 44.94 o 8 5 0 4671.84 4659.12 58.47 o 9 5 0 3574.87 3580.69 51.32 o 10 5 0 2552.81 2579.30 53.77 o 11 5 0 1140.46 1220.55 44.18 o 0 6 0 13605.83 13712.86 126.34 o 1 6 0 8230.34 8528.51 50.89 o 2 6 0 4286.46 4252.08 28.85 o 3 6 0 3597.90 3658.30 24.27 o 4 6 0 5916.03 6015.70 37.63 o 5 6 0 1698.50 1666.63 14.19 o 6 6 0 1218.39 1209.89 14.18 o 7 6 0 699.77 681.58 11.08 o 8 6 0 335.51 389.22 16.03 o 9 6 0 11.36 31.39 10.51 o 10 6 0 93.29 93.41 14.92 o 11 6 0 0.03 5.58 16.17 o 1 7 0 33.58 19.71 1.22 o 2 7 0 1012.02 951.52 7.88 o 3 7 0 134.94 95.21 2.91 o 4 7 0 6568.59 6997.72 46.38 o 5 7 0 949.19 872.63 9.23 o 6 7 0 4539.37 4447.52 32.88 o 7 7 0 299.53 282.82 8.74 o 8 7 0 1117.62 1112.84 20.46 o 9 7 0 2108.30 2113.25 39.53 o 10 7 0 814.75 794.41 31.83 o 11 7 0 676.03 724.18 35.49 o 0 8 0 20713.31 21706.67 335.27 o 1 8 0 21747.28 22538.65 125.13 o 2 8 0 9651.14 9662.56 58.24 o 3 8 0 21901.02 23492.98 134.30 o 4 8 0 7397.42 7555.57 48.37 o 5 8 0 5127.06 5055.13 33.21 o 6 8 0 3454.14 3452.51 27.20 o 7 8 0 1087.33 1098.88 13.95 o 8 8 0 2032.57 2013.93 24.50 o 9 8 0 45.88 55.91 12.66 o 10 8 0 106.91 105.05 15.27 o 11 8 0 0.17 -16.01 25.59 o 1 9 0 3255.30 3627.86 26.22 o 2 9 0 285.58 335.11 4.48 o 3 9 0 461.49 448.26 5.58 o 4 9 0 567.01 584.01 7.45 o 5 9 0 3.66 0.99 2.68 o 6 9 0 148.65 147.40 5.44 o 7 9 0 70.36 62.36 5.31 o 8 9 0 60.42 60.29 6.58 o 9 9 0 154.14 140.00 13.80 o 10 9 0 147.16 145.17 15.88 o 11 9 0 3.82 -12.27 16.15 o 0 10 0 37173.68 41694.04 391.91 o 1 10 0 14488.38 14866.35 86.35 o 2 10 0 11400.40 11081.75 61.84 o 3 10 0 15122.68 15678.57 88.80 o 4 10 0 5186.18 5056.42 34.16 o 5 10 0 3919.01 3930.03 29.91 o 6 10 0 3561.47 3519.17 29.24 o 7 10 0 487.41 499.95 12.39 o 8 10 0 699.27 694.14 11.62 o 9 10 0 13.90 9.66 8.70 o 10 10 0 58.34 61.82 15.06 o 11 10 0 84.27 91.69 18.87 o 1 11 0 1693.67 1816.99 13.61 o 2 11 0 15.53 13.50 1.90 o 3 11 0 4566.71 4710.38 30.24 o 4 11 0 725.18 598.20 8.18 o 5 11 0 1684.02 1665.45 15.62 o 6 11 0 1273.23 1238.29 14.23 o 7 11 0 3103.59 2996.11 28.07 o 8 11 0 1290.54 1252.30 16.61 o 9 11 0 238.12 249.45 13.35 o 10 11 0 523.09 571.12 27.24 o 0 12 0 2387.76 2454.79 35.82 o 1 12 0 2263.55 2050.99 15.98 o 2 12 0 2830.27 3007.92 20.42 o 3 12 0 94.66 94.25 3.59 o 4 12 0 1143.58 1124.97 14.32 o 5 12 0 3642.19 3655.58 27.53 o 6 12 0 527.90 548.06 10.61 o 7 12 0 410.71 409.56 10.96 o 8 12 0 7.64 15.20 7.19 o 9 12 0 12.00 32.52 10.48 o 10 12 0 3.07 37.71 15.41 o 1 13 0 4.90 -0.56 2.66 o 2 13 0 1053.65 1032.94 9.42 o 3 13 0 1916.92 1834.72 14.48 o 4 13 0 1099.16 1029.99 13.23 o 5 13 0 1086.33 1063.51 12.67 o 6 13 0 5207.08 5169.99 42.35 o 7 13 0 2198.61 2207.37 25.41 o 8 13 0 3004.00 3002.81 32.30 o 9 13 0 1514.74 1505.83 31.29 o 10 13 0 2419.44 2442.19 49.04 o 0 14 0 1532.78 1538.78 20.35 o 1 14 0 2.00 4.89 3.23 o 2 14 0 1428.11 1421.46 12.56 o 3 14 0 7.35 2.38 3.06 o 4 14 0 90.23 102.10 5.10 o 5 14 0 2930.47 2844.53 24.91 o 6 14 0 6.48 10.33 5.43 o 7 14 0 457.28 420.78 12.23 o 8 14 0 60.22 75.19 9.02 o 9 14 0 197.04 182.97 14.83 o 10 14 0 6.85 -2.27 16.38 o 1 15 0 208.48 161.83 5.70 o 2 15 0 527.67 492.30 9.16 o 3 15 0 2800.64 2698.59 21.83 o 4 15 0 308.01 312.52 7.60 o 5 15 0 5351.22 5316.41 39.85 o 6 15 0 1587.33 1570.00 19.05 o 7 15 0 1545.19 1532.04 20.86 o 8 15 0 1566.45 1556.67 24.53 o 9 15 0 1022.01 1069.36 32.51 o 10 15 0 759.31 782.24 33.80 o 0 16 0 9033.26 9014.58 97.40 o 1 16 0 2703.19 2719.24 32.11 o 2 16 0 8179.24 8261.19 58.36 o 3 16 0 6472.61 6375.82 46.33 o 4 16 0 3264.12 3251.49 25.85 o 5 16 0 636.45 621.42 12.31 o 6 16 0 1007.85 976.70 15.92 o 7 16 0 1626.54 1619.83 22.22 o 8 16 0 22.75 21.69 9.54 o 9 16 0 451.88 492.94 23.43 o 1 17 0 983.44 950.37 14.83 o 2 17 0 916.31 893.15 14.17 o 3 17 0 850.07 764.70 11.82 o 4 17 0 672.72 682.43 11.38 o 5 17 0 57.58 56.04 6.24 o 6 17 0 274.08 263.89 10.09 o 7 17 0 46.49 53.80 10.02 o 8 17 0 273.86 294.81 13.48 o 9 17 0 81.36 101.65 15.59 o 0 18 0 7721.04 7679.21 86.08 o 1 18 0 5134.34 5160.51 43.78 o 2 18 0 9413.75 9518.94 77.13 o 3 18 0 4278.94 4216.57 35.02 o 4 18 0 1858.94 1883.17 20.29 o 5 18 0 3733.06 3713.20 34.27 o 6 18 0 660.25 703.90 16.50 o 7 18 0 1374.66 1298.25 27.00 o 8 18 0 121.54 129.44 12.62 o 9 18 0 19.02 8.30 18.08 o 1 19 0 205.05 169.22 8.02 o 2 19 0 10.18 18.82 6.20 o 3 19 0 191.36 194.04 7.26 o 4 19 0 68.09 49.76 6.64 o 5 19 0 544.46 536.84 15.16 o 6 19 0 28.46 32.20 9.22 o 7 19 0 872.79 874.79 22.30 o 8 19 0 194.07 242.60 15.50 o 0 20 0 4237.08 4173.95 54.01 o 1 20 0 491.39 540.40 14.30 o 2 20 0 4397.35 4336.80 41.61 o 3 20 0 2960.32 2879.41 31.28 o 4 20 0 730.63 722.62 17.12 o 5 20 0 406.84 369.86 16.50 o 6 20 0 490.94 546.99 19.25 o 7 20 0 427.76 440.73 18.51 o 8 20 0 4.44 2.94 15.58 o 1 21 0 0.31 4.99 6.87 o 2 21 0 519.55 535.38 15.38 o 3 21 0 448.70 443.63 14.64 o 4 21 0 385.44 401.95 13.25 o 5 21 0 918.26 891.63 22.84 o 6 21 0 1167.53 1176.64 28.76 o 7 21 0 1017.44 1016.85 31.74 o 8 21 0 337.94 341.97 24.98 o 0 22 0 19.45 11.67 10.57 o 1 22 0 133.13 120.43 9.35 o 2 22 0 29.52 23.53 9.32 o 3 22 0 160.95 168.07 14.22 o 4 22 0 0.52 -11.84 11.84 o 5 22 0 165.39 166.34 14.23 o 6 22 0 5.80 9.59 17.14 o 7 22 0 0.06 13.31 16.49 o 1 23 0 84.08 71.50 16.69 o 2 23 0 802.60 807.76 26.71 o 3 23 0 231.54 234.89 20.96 o 4 23 0 528.56 490.28 33.61 o 5 23 0 260.69 299.40 21.58 o 6 23 0 1747.84 1758.17 84.73 o 7 23 0 1066.65 1081.07 55.95 o 0 24 0 554.82 419.05 52.63 o 1 24 0 1251.48 1250.68 52.62 o 2 24 0 656.82 714.35 30.48 o 3 24 0 908.00 914.25 38.64 o 4 24 0 324.68 299.72 19.11 o 5 24 0 686.28 661.83 35.95 o 6 24 0 423.19 421.43 30.56 o 1 25 0 0.21 9.64 13.31 o 2 25 0 322.95 273.52 18.60 o 3 25 0 30.51 37.17 16.42 o 4 25 0 931.06 1004.91 40.42 o 5 25 0 10.20 24.89 36.65 o 0 26 0 1899.44 2046.42 71.99 o 1 26 0 2009.00 2183.83 53.57 o 2 26 0 1863.80 1959.20 77.48 o 3 26 0 1334.85 1535.54 47.31 o 4 26 0 1455.22 1497.54 60.04 o 1 27 0 2.45 43.83 19.36 o 2 27 0 15.84 18.48 19.45 o 3 27 0 44.88 28.59 30.71 o 0 28 0 596.45 540.76 45.51 o 1 28 0 1505.14 1624.00 63.43 o 2 28 0 688.10 653.97 36.13 o -12 1 1 752.25 697.38 35.94 o -11 1 1 2170.56 2199.11 49.94 o -10 1 1 1148.22 1125.66 33.27 o -9 1 1 4828.85 4816.06 61.76 o -8 1 1 7034.38 7091.92 82.28 o -7 1 1 3377.23 3297.95 52.07 o -6 1 1 8440.22 8233.85 68.56 o -5 1 1 12378.25 12772.95 84.49 o -4 1 1 10389.63 10464.26 62.65 o -3 1 1 7957.42 8096.64 49.80 o -2 1 1 1857.71 1700.70 11.48 o 1 1 1 107.56 103.36 1.79 o 2 1 1 136.19 155.53 3.12 o 3 1 1 1192.85 1245.58 11.84 o 4 1 1 4519.46 4567.23 41.16 o 5 1 1 117.32 80.29 4.64 o 6 1 1 3535.35 3536.80 62.12 o 7 1 1 4076.66 3923.21 49.26 o 8 1 1 1070.00 1054.91 23.80 o 9 1 1 3020.70 3000.42 51.54 o 10 1 1 2684.71 2622.05 53.57 o 11 1 1 1063.15 1080.05 39.77 o -12 2 1 128.66 120.17 21.48 o -11 2 1 4.23 -2.63 14.62 o -10 2 1 87.83 60.38 13.97 o -9 2 1 5.12 4.01 9.10 o -8 2 1 0.91 -6.42 7.34 o -7 2 1 2136.63 2150.96 31.65 o -6 2 1 149.96 150.00 7.20 o -5 2 1 7493.35 7919.66 49.64 o -4 2 1 2694.29 2698.80 20.69 o -3 2 1 1007.94 1003.13 8.04 o -2 2 1 38910.09 40204.84 330.95 o -1 2 1 3535.61 3480.32 46.66 o 0 2 1 17659.52 18937.48 465.83 o 1 2 1 4360.40 4419.95 30.35 o 2 2 1 15508.03 16082.11 121.08 o 3 2 1 3847.38 3853.98 25.43 o 4 2 1 9356.01 9557.91 101.39 o 5 2 1 4896.73 4994.64 45.81 o 6 2 1 1690.32 1659.74 25.06 o 7 2 1 3458.02 3419.65 48.54 o 8 2 1 319.59 312.32 14.83 o 9 2 1 1475.19 1515.89 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4 1 25451.53 26750.54 171.95 o -2 4 1 27412.78 28166.47 169.04 o -1 4 1 26021.66 26861.49 161.85 o 0 4 1 44812.81 46457.05 344.75 o 1 4 1 26530.01 27071.79 184.40 o 2 4 1 28280.10 29424.44 188.88 o 3 4 1 28639.46 29945.18 207.92 o 4 4 1 19480.85 20370.31 131.89 o 5 4 1 11999.97 12099.59 91.21 o 6 4 1 2991.58 2859.41 34.40 o 7 4 1 3650.66 3575.65 47.66 o 8 4 1 1252.56 1215.56 25.76 o 9 4 1 791.18 795.99 31.78 o 10 4 1 281.53 283.07 23.06 o 11 4 1 70.51 65.61 18.50 o -11 5 1 0.39 -14.63 14.63 o -10 5 1 107.61 127.07 38.49 o -9 5 1 44.62 36.45 10.06 o -8 5 1 425.78 382.03 15.27 o -7 5 1 8.70 12.26 3.82 o -6 5 1 524.65 474.60 6.13 o -5 5 1 279.56 275.82 4.91 o -4 5 1 5.51 7.51 1.70 o -3 5 1 5820.28 6195.92 41.91 o -2 5 1 8.04 15.12 1.25 o -1 5 1 1989.48 1995.85 12.82 o 0 5 1 45.02 48.06 1.92 o 1 5 1 64.54 34.17 2.78 o 2 5 1 0.76 -1.31 1.31 o 3 5 1 111.77 101.78 3.08 o 4 5 1 690.12 725.56 7.57 o 5 5 1 2498.58 2628.46 18.90 o 6 5 1 129.22 125.16 5.49 o 7 5 1 45.09 50.21 7.44 o 8 5 1 186.20 173.03 12.28 o 9 5 1 0.90 5.09 10.80 o 10 5 1 27.24 23.04 13.99 o 11 5 1 30.97 45.26 18.53 o -11 6 1 34.92 40.61 16.32 o -10 6 1 2.20 -16.24 16.24 o -9 6 1 9.54 6.33 9.33 o -8 6 1 9.09 2.91 4.68 o -7 6 1 1092.32 1078.52 12.05 o -6 6 1 832.57 820.15 8.42 o -5 6 1 8168.01 8747.72 52.46 o -4 6 1 5694.28 5787.70 37.50 o -3 6 1 7291.50 7250.61 48.85 o -2 6 1 13272.08 13894.76 82.18 o -1 6 1 7510.90 7738.06 49.44 o 0 6 1 32760.17 33372.02 238.26 o 1 6 1 30606.00 31793.29 185.46 o 2 6 1 19703.96 20410.26 123.43 o 3 6 1 2847.97 2685.22 18.79 o 4 6 1 7936.33 7871.52 55.02 o 5 6 1 12869.38 13077.51 87.24 o 6 6 1 4483.11 4482.14 42.21 o 7 6 1 2406.46 2410.33 23.93 o 8 6 1 925.12 948.75 23.44 o 9 6 1 359.66 384.11 22.51 o 10 6 1 273.11 238.31 18.86 o 11 6 1 203.69 229.82 19.67 o -11 7 1 540.81 588.41 32.55 o -10 7 1 1992.16 2022.29 46.06 o -9 7 1 1347.70 1341.67 29.46 o -8 7 1 3893.32 3822.74 38.30 o -7 7 1 2516.23 2454.43 21.25 o -6 7 1 4604.01 4513.73 31.47 o -5 7 1 7168.54 7157.51 43.78 o -4 7 1 3490.42 3331.06 22.46 o -3 7 1 5555.65 5271.65 33.20 o -2 7 1 284.47 225.50 3.55 o -1 7 1 11277.44 11940.35 70.81 o 0 7 1 267.36 275.32 3.74 o 1 7 1 12.51 9.47 1.35 o 2 7 1 991.17 1058.29 8.93 o 3 7 1 3118.80 3162.31 22.49 o 4 7 1 588.64 564.20 7.04 o 5 7 1 186.86 149.61 4.51 o 6 7 1 2004.07 1885.36 18.06 o 7 7 1 1433.35 1410.52 18.46 o 8 7 1 1457.50 1394.15 28.02 o 9 7 1 1428.49 1384.37 35.74 o 10 7 1 814.80 821.33 33.12 o 11 7 1 862.04 837.54 37.18 o -11 8 1 71.21 61.52 27.57 o -10 8 1 62.83 52.85 14.48 o -9 8 1 660.65 618.25 18.96 o -8 8 1 252.71 239.21 9.17 o -7 8 1 1152.45 1122.19 13.69 o -6 8 1 22.74 21.59 3.43 o -5 8 1 18.45 25.68 3.08 o -4 8 1 23.05 49.16 2.68 o -3 8 1 2166.55 2200.24 14.99 o -2 8 1 8283.49 8933.62 54.13 o -1 8 1 122.92 93.30 2.88 o 0 8 1 1746.30 1670.25 13.03 o 1 8 1 917.87 937.14 8.17 o 2 8 1 367.46 302.10 4.14 o 3 8 1 2347.75 2339.21 17.18 o 4 8 1 2429.29 2537.11 19.42 o 5 8 1 929.79 849.23 10.34 o 6 8 1 333.09 338.85 7.26 o 7 8 1 15.97 24.89 5.25 o 8 8 1 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