#------------------------------------------------------------------------------ #$Date: 2017-03-09 08:55:24 +0200 (Thu, 09 Mar 2017) $ #$Revision: 194123 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020741.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_2020741 _cell_angle_alpha 90.000 _cell_angle_beta 99.305 _cell_angle_gamma 90.000 _cell_length_a 15.0784 _cell_length_b 11.2302 _cell_length_c 8.6756 _exptl_crystal_F_000 782.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ky3114IIsup3.hkl _cod_data_source_block II _shelx_title ' gs16gs25 PARSCU in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.15 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 3 0 0 8485.65 7905.29 101.80 o 4 0 0 10608.95 10894.31 138.98 o 5 0 0 6867.00 7389.14 112.75 o 6 0 0 24764.66 24173.93 279.12 o 7 0 0 4848.03 5303.69 123.40 o 8 0 0 8275.94 8985.25 253.84 o 9 0 0 4718.55 4636.48 177.57 o 10 0 0 3226.35 3282.77 150.73 o 11 0 0 4085.76 4081.82 128.90 o 12 0 0 10624.56 10564.88 233.73 o 13 0 0 37.08 84.63 36.62 o 14 0 0 1125.08 940.26 93.40 o 15 0 0 2236.89 2385.61 151.76 o 16 0 0 1878.06 1896.31 139.49 o 17 0 0 167.35 124.66 39.68 o 18 0 0 2674.21 2942.00 184.76 o 2 1 0 7657.67 8018.99 112.53 o 3 1 0 11.27 21.46 4.23 o 4 1 0 4376.46 4533.32 55.18 o 5 1 0 6260.31 6308.75 65.72 o 6 1 0 215.61 245.77 13.49 o 7 1 0 5360.20 6184.21 176.64 o 8 1 0 5947.88 6131.71 141.31 o 9 1 0 1569.92 1743.10 73.73 o 10 1 0 5098.07 5045.18 113.89 o 11 1 0 27.69 70.88 17.42 o 12 1 0 81.11 82.84 17.81 o 13 1 0 143.97 160.88 23.58 o 14 1 0 2835.02 2890.21 101.25 o 15 1 0 122.03 115.90 47.77 o 16 1 0 215.13 249.49 49.11 o 17 1 0 80.12 23.72 21.71 o 18 1 0 1209.57 1245.38 84.19 o 0 2 0 18774.81 19085.11 322.33 o 1 2 0 3556.77 3605.59 36.03 o 2 2 0 242.00 206.43 9.71 o 3 2 0 3228.01 3265.39 54.68 o 4 2 0 22.52 34.02 5.64 o 5 2 0 7610.49 7531.10 86.35 o 6 2 0 10796.52 10873.17 118.75 o 7 2 0 564.99 527.21 34.48 o 8 2 0 7057.80 7291.69 187.87 o 9 2 0 68.32 45.37 19.86 o 10 2 0 211.61 237.96 24.47 o 11 2 0 1941.85 1816.83 80.76 o 12 2 0 4478.88 4638.94 117.52 o 13 2 0 217.94 228.47 35.24 o 14 2 0 546.17 544.11 41.85 o 15 2 0 1219.31 1155.75 63.06 o 16 2 0 132.54 134.82 29.95 o 17 2 0 155.61 156.57 46.85 o 18 2 0 1205.66 1160.71 113.73 o 1 3 0 49.60 65.61 6.25 o 2 3 0 17317.08 17090.83 139.49 o 3 3 0 2603.97 2776.28 48.44 o 4 3 0 8582.09 8170.07 109.56 o 5 3 0 2295.64 2290.47 45.29 o 6 3 0 2091.82 2057.28 46.47 o 7 3 0 807.33 809.15 56.31 o 8 3 0 14979.35 15395.04 343.64 o 9 3 0 834.01 830.53 40.97 o 10 3 0 7104.53 7211.67 169.15 o 11 3 0 1288.58 1231.99 57.56 o 12 3 0 7813.05 7626.61 157.26 o 13 3 0 15.33 31.37 17.38 o 14 3 0 4178.11 4173.92 169.90 o 15 3 0 201.44 206.07 35.38 o 16 3 0 833.54 767.52 64.68 o 17 3 0 1048.34 841.98 92.09 o 0 4 0 9823.09 9748.98 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5692.15 5833.79 104.48 o 1 6 0 2308.03 2401.28 50.88 o 2 6 0 4877.23 4940.52 81.15 o 3 6 0 346.08 338.47 21.31 o 4 6 0 6542.20 6233.67 85.67 o 5 6 0 878.55 783.92 31.71 o 6 6 0 4762.41 4686.57 165.15 o 7 6 0 756.64 760.03 65.91 o 8 6 0 2932.42 2942.49 142.32 o 9 6 0 7.59 24.31 15.03 o 10 6 0 6903.42 6915.80 258.74 o 11 6 0 1025.32 1059.76 64.60 o 12 6 0 1320.11 1299.16 74.39 o 13 6 0 691.37 625.26 53.19 o 14 6 0 491.06 472.88 49.21 o 15 6 0 432.11 443.29 49.74 o 16 6 0 2680.96 2786.24 127.41 o 1 7 0 697.59 740.16 28.79 o 2 7 0 10412.08 10763.14 144.51 o 3 7 0 765.83 784.27 31.45 o 4 7 0 7370.10 7267.27 116.79 o 5 7 0 1104.66 994.21 45.78 o 6 7 0 268.58 175.11 33.27 o 7 7 0 3237.66 2895.84 136.53 o 8 7 0 9286.02 8919.22 256.84 o 9 7 0 243.78 243.47 24.72 o 10 7 0 2331.00 2289.71 76.94 o 11 7 0 62.65 41.05 14.54 o 12 7 0 540.58 545.87 49.70 o 13 7 0 1809.74 1806.65 92.20 o 14 7 0 2023.81 2179.62 105.58 o 15 7 0 332.77 329.76 44.01 o 0 8 0 7405.84 7456.48 136.20 o 1 8 0 130.90 130.53 16.20 o 2 8 0 293.47 320.79 20.88 o 3 8 0 11143.16 10848.58 153.93 o 4 8 0 3068.26 2959.02 70.95 o 5 8 0 8.67 43.40 20.97 o 6 8 0 1298.81 1255.01 88.13 o 7 8 0 5.20 -1.92 15.08 o 8 8 0 2.86 3.13 13.96 o 9 8 0 3732.15 3860.18 118.36 o 10 8 0 35.63 62.34 16.67 o 11 8 0 972.61 975.92 56.02 o 12 8 0 1528.03 1487.40 68.15 o 13 8 0 14.51 16.89 15.90 o 14 8 0 220.36 242.54 29.35 o 1 9 0 47.98 47.97 10.12 o 2 9 0 911.93 940.22 37.61 o 3 9 0 929.39 993.26 39.86 o 4 9 0 1292.18 1380.05 49.18 o 5 9 0 241.88 277.77 43.33 o 6 9 0 271.86 376.74 53.98 o 7 9 0 525.70 518.18 41.40 o 8 9 0 2540.21 2519.14 257.58 o 9 9 0 12.39 16.35 20.84 o 10 9 0 310.71 289.22 29.57 o 11 9 0 284.89 259.71 44.05 o 12 9 0 292.22 286.33 32.35 o 13 9 0 0.54 18.25 29.55 o 0 10 0 5169.97 5343.66 119.12 o 1 10 0 693.55 707.65 27.55 o 2 10 0 25.93 20.88 9.51 o 3 10 0 2216.46 2199.75 63.97 o 4 10 0 13.31 12.19 13.69 o 5 10 0 353.24 342.64 52.15 o 6 10 0 7020.99 7184.76 249.47 o 7 10 0 38.31 34.40 15.79 o 8 10 0 439.17 470.97 43.76 o 9 10 0 4237.97 4171.72 237.58 o 10 10 0 1010.69 1004.67 65.97 o 11 10 0 144.57 137.68 46.44 o 12 10 0 3930.70 4217.52 226.73 o 1 11 0 2544.61 2546.76 96.90 o 2 11 0 466.97 467.00 41.71 o 3 11 0 322.98 333.39 41.67 o 4 11 0 398.17 382.20 43.70 o 5 11 0 2125.91 2168.75 132.26 o 6 11 0 3.44 -3.16 21.20 o 7 11 0 928.56 883.02 88.07 o 8 11 0 488.93 596.95 78.37 o 9 11 0 522.53 547.81 75.54 o 10 11 0 194.88 308.30 62.74 o 11 11 0 999.68 891.12 101.40 o 0 12 0 181.34 224.41 41.40 o 1 12 0 1777.67 1786.52 84.81 o 2 12 0 23.99 38.79 17.93 o 3 12 0 37.51 45.90 19.20 o 4 12 0 120.70 120.05 34.56 o 5 12 0 358.11 364.39 59.66 o 6 12 0 835.28 852.24 87.16 o 7 12 0 1189.96 1083.41 101.08 o 8 12 0 3.91 -4.28 24.06 o 9 12 0 29.25 41.15 30.99 o 1 13 0 384.09 402.25 44.81 o 2 13 0 1371.04 1362.83 77.64 o 3 13 0 4.79 -23.82 20.53 o 4 13 0 1806.40 1736.90 135.62 o 5 13 0 156.72 185.66 42.91 o 6 13 0 308.04 286.79 53.57 o -18 1 1 2574.75 2510.69 122.84 o -17 1 1 47.89 20.43 26.01 o -16 1 1 2931.93 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