#------------------------------------------------------------------------------ #$Date: 2020-08-15 08:01:07 +0300 (Sat, 15 Aug 2020) $ #$Revision: 255343 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243544.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_2243544 _cell_angle_alpha 90.000 _cell_angle_beta 91.497 _cell_angle_gamma 90.000 _cell_length_a 9.2776 _cell_length_b 22.5591 _cell_length_c 13.4791 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.7334 _cod_data_source_file zl27822-Ysup9.hkl _cod_data_source_block 2-Y _shelx_title ' ctp44 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.78 _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 43772.57 45246.23 671.84 o 2 0 0 891.55 834.40 25.71 o 3 0 0 90.88 133.91 9.73 o 4 0 0 3813.63 3912.42 69.91 o 5 0 0 2141.22 2125.43 62.58 o 6 0 0 42.76 72.13 11.84 o 7 0 0 5273.31 5448.94 135.23 o 8 0 0 345.12 363.01 40.57 o 9 0 0 5567.52 5145.90 143.98 o 10 0 0 8036.66 8065.90 278.24 o 11 0 0 1371.16 1499.57 94.66 o 1 1 0 2977.01 3019.62 33.91 o 2 1 0 164.02 164.76 6.10 o 3 1 0 165.43 180.04 7.62 o 4 1 0 1674.03 1751.54 26.53 o 5 1 0 137.05 124.88 8.54 o 6 1 0 5202.13 5465.19 70.09 o 7 1 0 908.60 909.55 35.61 o 8 1 0 274.05 286.23 32.58 o 9 1 0 126.06 137.67 26.52 o 10 1 0 1.30 -16.09 24.63 o 11 1 0 175.44 146.76 48.42 o 0 2 0 48038.68 47562.63 705.77 o 1 2 0 19812.17 20373.61 235.38 o 2 2 0 808.42 972.36 16.16 o 3 2 0 306.66 225.48 8.40 o 4 2 0 5378.83 5391.71 65.27 o 5 2 0 976.78 989.94 20.32 o 6 2 0 25.74 7.26 7.41 o 7 2 0 641.32 600.82 31.07 o 8 2 0 1501.99 1410.85 48.04 o 9 2 0 3603.78 3768.45 84.43 o 10 2 0 3636.66 3588.63 101.00 o 11 2 0 1311.17 1349.73 90.94 o 12 2 0 409.35 380.23 92.25 o 1 3 0 3737.78 3811.80 47.71 o 2 3 0 11734.31 11716.88 265.61 o 3 3 0 6155.73 6340.43 80.04 o 4 3 0 7042.58 7208.51 84.55 o 5 3 0 2233.96 2156.41 33.48 o 6 3 0 4155.61 4359.77 59.00 o 7 3 0 1172.66 1261.27 41.25 o 8 3 0 831.41 820.85 44.62 o 9 3 0 6.53 -11.59 34.55 o 10 3 0 907.60 892.89 69.46 o 11 3 0 37.68 36.42 44.09 o 12 3 0 339.38 564.73 104.25 o 0 4 0 4103.77 4147.18 81.90 o 1 4 0 21715.24 22271.67 258.84 o 2 4 0 4297.68 4262.41 55.05 o 3 4 0 1596.98 1518.74 31.73 o 4 4 0 8.83 14.69 7.31 o 5 4 0 125.75 159.54 10.57 o 6 4 0 190.84 179.38 12.15 o 7 4 0 763.90 715.71 37.71 o 8 4 0 1712.75 1737.36 59.50 o 9 4 0 971.82 939.42 54.63 o 10 4 0 547.29 589.21 103.12 o 11 4 0 1988.93 1714.41 101.09 o 12 4 0 1220.65 1373.95 143.24 o 1 5 0 191.94 212.17 8.50 o 2 5 0 813.67 965.18 18.10 o 3 5 0 295.77 263.59 11.02 o 4 5 0 2480.25 2323.41 36.94 o 5 5 0 8698.12 8845.62 113.97 o 6 5 0 4771.11 4596.91 67.43 o 7 5 0 4398.79 4427.21 114.41 o 8 5 0 616.51 719.43 50.86 o 9 5 0 494.91 477.86 51.12 o 10 5 0 116.96 152.99 44.55 o 11 5 0 7.64 23.41 45.28 o 12 5 0 94.54 134.24 80.25 o 0 6 0 751.12 691.52 30.04 o 1 6 0 47.30 63.01 6.30 o 2 6 0 12512.63 12690.19 152.73 o 3 6 0 938.70 928.56 19.59 o 4 6 0 2489.16 2655.92 41.61 o 5 6 0 427.99 513.21 17.79 o 6 6 0 10.35 31.24 9.41 o 7 6 0 1265.91 1289.04 47.94 o 8 6 0 933.25 898.49 62.25 o 9 6 0 1444.66 1422.56 79.78 o 10 6 0 98.69 88.36 94.12 o 11 6 0 15.48 32.73 46.50 o 12 6 0 391.08 486.73 101.25 o 1 7 0 4779.06 4850.69 63.93 o 2 7 0 6229.31 5957.81 77.47 o 3 7 0 9421.87 9409.43 117.79 o 4 7 0 4284.68 4155.39 59.43 o 5 7 0 10462.97 10787.47 165.60 o 6 7 0 14363.46 14403.42 181.02 o 7 7 0 7024.76 7135.32 144.36 o 8 7 0 1740.08 1849.79 92.25 o 9 7 0 45.02 95.70 38.91 o 10 7 0 286.34 205.80 49.64 o 11 7 0 687.12 835.67 75.78 o 0 8 0 8.19 1.30 8.26 o 1 8 0 261.26 282.11 11.84 o 2 8 0 3069.99 3415.45 48.90 o 3 8 0 548.55 578.34 16.60 o 4 8 0 66.71 101.46 15.10 o 5 8 0 20.55 33.19 9.04 o 6 8 0 242.26 273.20 16.48 o 7 8 0 9.33 -0.62 24.91 o 8 8 0 1063.34 1132.64 66.19 o 9 8 0 106.04 81.19 38.70 o 10 8 0 74.13 88.34 43.87 o 11 8 0 410.43 354.75 59.80 o 1 9 0 3896.85 3966.28 55.98 o 2 9 0 5417.54 5321.60 71.67 o 3 9 0 11897.29 11976.58 148.73 o 4 9 0 3513.54 3308.07 51.10 o 5 9 0 1881.39 1769.21 34.90 o 6 9 0 13684.28 13751.10 197.12 o 7 9 0 6429.09 6576.49 164.52 o 8 9 0 438.14 438.84 48.18 o 9 9 0 13.33 58.86 38.44 o 10 9 0 190.29 259.94 52.49 o 11 9 0 211.20 201.93 55.08 o 0 10 0 1584.07 1438.67 36.56 o 1 10 0 4860.57 4970.33 68.63 o 2 10 0 14981.78 16388.75 209.43 o 3 10 0 72.62 56.91 8.22 o 4 10 0 74.92 118.26 13.78 o 5 10 0 366.42 402.43 22.34 o 6 10 0 1294.48 1347.89 38.17 o 7 10 0 212.54 218.02 36.55 o 8 10 0 194.94 261.95 42.95 o 9 10 0 2964.11 2988.99 115.31 o 10 10 0 201.90 170.09 48.71 o 11 10 0 171.95 173.80 55.95 o 1 11 0 6111.97 6359.62 85.74 o 2 11 0 7900.54 8166.99 131.08 o 3 11 0 3073.56 2961.10 47.08 o 4 11 0 4924.79 4981.47 83.62 o 5 11 0 2690.33 2611.92 54.53 o 6 11 0 4519.90 4419.83 116.26 o 7 11 0 3412.16 3429.04 109.92 o 8 11 0 948.15 975.26 69.72 o 9 11 0 1382.28 1276.03 93.00 o 10 11 0 210.30 190.71 49.84 o 11 11 0 5.26 -0.15 48.71 o 0 12 0 6913.98 6886.04 120.94 o 1 12 0 7613.84 7352.62 90.42 o 2 12 0 3266.24 3202.72 50.40 o 3 12 0 305.85 298.09 19.75 o 4 12 0 16.12 16.90 12.28 o 5 12 0 246.80 280.16 21.25 o 6 12 0 9.32 29.92 15.26 o 7 12 0 1338.32 1365.83 72.39 o 8 12 0 3264.39 3299.39 116.29 o 9 12 0 2710.80 2765.04 113.11 o 10 12 0 1323.77 1187.53 90.85 o 1 13 0 107.72 108.02 10.71 o 2 13 0 2399.96 2579.03 44.06 o 3 13 0 450.23 388.43 24.25 o 4 13 0 1460.67 1472.40 40.68 o 5 13 0 2303.76 2357.04 63.47 o 6 13 0 106.10 89.14 19.62 o 7 13 0 16.46 10.20 31.70 o 8 13 0 1603.94 1638.70 176.99 o 9 13 0 442.46 446.51 61.50 o 10 13 0 289.94 287.26 54.73 o 0 14 0 15970.93 14875.97 339.68 o 1 14 0 3661.65 3726.54 59.79 o 2 14 0 3840.96 3605.80 67.53 o 3 14 0 1257.43 1256.57 55.64 o 4 14 0 49.74 29.63 14.96 o 5 14 0 18.91 40.43 16.46 o 6 14 0 751.72 875.64 38.12 o 7 14 0 584.95 556.58 65.62 o 8 14 0 1498.18 1345.80 83.25 o 9 14 0 4681.11 4892.90 156.59 o 10 14 0 3226.15 2907.79 226.12 o 1 15 0 52.40 31.96 10.22 o 2 15 0 329.44 298.96 21.49 o 3 15 0 213.97 214.50 20.17 o 4 15 0 9.77 16.26 14.61 o 5 15 0 33.89 26.26 17.00 o 6 15 0 404.71 407.80 28.73 o 7 15 0 14.30 19.96 33.42 o 8 15 0 43.09 63.06 40.26 o 9 15 0 329.24 306.98 55.65 o 10 15 0 14.69 34.14 70.87 o 0 16 0 12245.87 12737.10 401.35 o 1 16 0 3678.67 3647.41 63.49 o 2 16 0 752.03 679.92 28.62 o 3 16 0 3254.24 3283.86 67.09 o 4 16 0 1714.45 1656.06 69.60 o 5 16 0 11.43 28.57 17.33 o 6 16 0 364.21 391.33 43.95 o 7 16 0 1462.17 1222.97 93.75 o 8 16 0 1049.69 1104.45 81.92 o 9 16 0 2315.65 2412.69 134.62 o 10 16 0 3454.64 3735.98 190.87 o 1 17 0 773.49 783.83 30.51 o 2 17 0 18.00 21.49 13.98 o 3 17 0 691.42 638.58 32.78 o 4 17 0 1284.68 1162.26 41.79 o 5 17 0 82.50 109.00 21.47 o 6 17 0 40.27 85.63 21.16 o 7 17 0 210.64 228.63 45.60 o 8 17 0 87.15 61.07 44.75 o 9 17 0 292.43 331.27 57.45 o 0 18 0 4717.26 4419.74 121.64 o 1 18 0 6287.26 6303.95 97.24 o 2 18 0 587.37 634.88 30.11 o 3 18 0 887.32 870.07 38.20 o 4 18 0 2794.14 2619.00 63.17 o 5 18 0 31.26 32.44 20.25 o 6 18 0 1472.43 1462.74 51.67 o 7 18 0 875.18 925.92 71.68 o 8 18 0 1258.79 1437.76 92.40 o 9 18 0 1025.54 1066.67 85.10 o 1 19 0 453.56 447.14 31.21 o 2 19 0 2333.64 2265.82 66.91 o 3 19 0 1446.85 1523.71 49.25 o 4 19 0 859.31 851.74 41.08 o 5 19 0 1262.08 1293.68 49.55 o 6 19 0 2100.96 1921.07 73.18 o 7 19 0 3269.38 3262.37 121.94 o 8 19 0 1376.85 1608.09 133.12 o 9 19 0 261.41 327.53 61.98 o 0 20 0 362.15 295.15 39.83 o 1 20 0 288.12 364.91 30.20 o 2 20 0 2283.33 2283.24 62.51 o 3 20 0 2161.46 2020.04 52.24 o 4 20 0 482.76 437.13 32.27 o 5 20 0 35.89 15.48 22.27 o 6 20 0 557.03 542.27 37.59 o 7 20 0 219.28 291.43 52.73 o 8 20 0 918.64 1061.31 83.71 o 1 21 0 153.61 172.45 30.84 o 2 21 0 5572.63 5624.06 108.37 o 3 21 0 4001.10 4051.64 78.49 o 4 21 0 996.21 1095.68 62.68 o 5 21 0 588.37 656.92 52.28 o 6 21 0 1274.13 1241.64 54.82 o 7 21 0 2534.34 2525.41 115.27 o 8 21 0 2371.69 2537.38 121.07 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933.01 79.38 o -8 3 1 174.64 203.00 27.26 o -7 3 1 965.10 976.38 36.87 o -6 3 1 1512.98 1407.44 54.70 o -5 3 1 766.80 653.37 16.04 o -4 3 1 7400.05 7155.67 83.72 o -3 3 1 6882.38 6768.53 84.71 o -2 3 1 17615.49 17858.80 209.26 o -1 3 1 1080.41 1094.27 17.14 o 0 3 1 4626.43 4746.03 53.25 o 1 3 1 13412.64 13674.51 180.27 o 2 3 1 11671.21 12380.34 147.41 o 3 3 1 2213.53 2255.66 33.92 o 4 3 1 1089.19 1009.04 28.09 o 5 3 1 1191.40 1147.73 23.18 o 6 3 1 4552.18 4491.31 61.19 o 7 3 1 3368.50 3180.07 66.59 o 8 3 1 950.93 926.80 47.16 o 9 3 1 40.69 5.51 61.45 o 10 3 1 403.53 420.45 54.87 o 11 3 1 7.32 0.15 42.16 o 12 3 1 4.44 -17.25 70.50 o -12 4 1 915.29 864.72 120.00 o -11 4 1 509.58 463.09 106.87 o -10 4 1 914.88 966.86 92.62 o -9 4 1 2188.28 2218.05 82.28 o -8 4 1 2156.28 2059.97 65.02 o -7 4 1 3010.17 2997.13 73.93 o -6 4 1 1307.29 1227.43 41.80 o -5 4 1 2192.74 2317.63 65.94 o -4 4 1 5.35 13.51 5.68 o -3 4 1 173.66 211.19 9.73 o -2 4 1 201.51 177.64 8.34 o -1 4 1 3288.05 3251.60 42.71 o 0 4 1 2828.97 2736.31 33.47 o 1 4 1 14775.87 15869.11 209.42 o 2 4 1 110.03 116.11 10.41 o 3 4 1 107.47 181.99 9.34 o 4 4 1 2826.28 2782.56 42.38 o 5 4 1 2682.27 2876.02 45.52 o 6 4 1 43.27 32.27 10.87 o 7 4 1 186.72 207.39 24.37 o 8 4 1 1313.64 1377.74 61.88 o 9 4 1 3459.11 3459.39 116.82 o 10 4 1 1096.14 1017.02 115.87 o 11 4 1 388.16 473.69 134.99 o 12 4 1 1091.97 1260.70 132.74 o -12 5 1 430.20 389.98 93.00 o -11 5 1 123.78 175.81 87.37 o -10 5 1 5.20 -34.73 35.52 o -9 5 1 204.96 149.08 40.44 o -8 5 1 166.06 185.44 27.12 o -7 5 1 1367.73 1400.84 59.42 o -6 5 1 1645.18 1734.95 40.82 o -5 5 1 3910.25 3958.11 57.41 o -4 5 1 4531.24 4537.55 62.55 o -3 5 1 7930.27 8012.89 100.39 o -2 5 1 40.00 44.67 5.72 o -1 5 1 963.84 1046.47 18.71 o 0 5 1 1245.82 1235.73 19.03 o 1 5 1 906.71 947.95 20.79 o 2 5 1 2183.79 2270.72 38.65 o 3 5 1 3560.33 3633.86 50.69 o 4 5 1 313.04 382.22 14.67 o 5 5 1 868.11 881.54 23.44 o 6 5 1 7185.86 7250.28 98.64 o 7 5 1 2306.83 2371.35 64.15 o 8 5 1 1414.82 1368.85 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o -1 19 2 993.86 1050.93 43.41 o 0 19 2 158.48 162.27 23.11 o 1 19 2 3699.65 3554.45 68.27 o 2 19 2 2.70 7.49 16.14 o 3 19 2 3430.93 3375.26 67.71 o 4 19 2 47.69 53.37 22.95 o 5 19 2 315.57 360.53 38.43 o 6 19 2 1558.88 1601.99 78.37 o 7 19 2 1649.18 1701.58 93.85 o 8 19 2 2101.24 2193.09 110.30 o 9 19 2 757.66 881.21 125.25 o -8 20 2 979.77 938.30 80.06 o -7 20 2 3380.53 3261.91 125.62 o -6 20 2 1641.54 1527.17 85.44 o -5 20 2 16.26 14.41 21.84 o -4 20 2 137.63 177.69 24.70 o -3 20 2 756.35 759.81 40.66 o -2 20 2 1.14 4.20 19.94 o -1 20 2 156.74 175.04 25.14 o 0 20 2 1509.53 1472.90 50.66 o 1 20 2 1310.89 1314.77 46.69 o 2 20 2 921.09 973.31 39.33 o 3 20 2 544.51 628.56 33.14 o 4 20 2 2597.42 2317.21 64.19 o 5 20 2 703.67 684.52 40.44 o 6 20 2 690.28 721.72 42.47 o 7 20 2 169.66 281.89 54.12 o 8 20 2 3.01 26.19 43.75 o -8 21 2 2.76 -4.88 46.82 o -7 21 2 88.17 75.76 53.25 o -6 21 2 190.71 188.34 46.34 o -5 21 2 1642.54 1814.62 60.49 o -4 21 2 4177.77 4200.77 89.95 o -3 21 2 2063.28 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