#------------------------------------------------------------------------------ #$Date: 2017-03-09 08:55:24 +0200 (Thu, 09 Mar 2017) $ #$Revision: 194123 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020742.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_2020742 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6315 _cell_length_b 7.1244 _cell_length_c 38.0925 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file ky3114IIIsup4.hkl _cod_data_source_block III _shelx_title ' gs16gs26 PARSCUCL in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.59 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 167989.92 114682.98 1501.45 o 4 0 0 39040.20 30311.44 701.50 o 6 0 0 71.09 81.03 32.24 o 8 0 0 5964.09 5895.44 230.29 o 2 1 0 62440.88 64185.60 618.72 o 4 1 0 8679.94 8631.80 287.83 o 6 1 0 16374.51 15818.15 305.39 o 8 1 0 553.63 647.44 84.21 o 0 2 0 493.81 568.47 54.82 o 2 2 0 46848.05 52374.27 617.48 o 4 2 0 1823.39 2032.41 87.51 o 6 2 0 6072.30 6129.32 215.02 o 8 2 0 10035.98 11012.79 340.07 o 2 3 0 19470.65 21373.38 453.39 o 4 3 0 6153.00 6075.46 272.05 o 6 3 0 13158.56 12942.30 350.90 o 8 3 0 43.25 64.27 36.85 o 0 4 0 132440.28 139588.39 2701.23 o 2 4 0 33962.90 34604.02 863.16 o 4 4 0 9112.06 9279.58 379.87 o 6 4 0 5.77 42.47 50.41 o 8 4 0 3453.15 3173.89 185.77 o 2 5 0 11530.44 11841.34 460.73 o 4 5 0 5884.11 6066.96 325.42 o 6 5 0 11113.00 10597.46 358.56 o 0 6 0 332.55 422.37 80.33 o 2 6 0 834.03 863.16 124.68 o 4 6 0 1081.00 1135.78 147.63 o 6 6 0 2118.04 2038.06 159.71 o 2 7 0 2589.60 2701.56 243.15 o 4 7 0 663.80 776.89 139.99 o 0 8 0 15567.86 15821.48 686.35 o 2 8 0 6093.10 6080.25 408.90 o 1 1 1 4565.07 5754.55 81.71 o 2 1 1 96.42 129.26 13.41 o 3 1 1 13286.93 12532.28 311.85 o 4 1 1 245.64 273.04 35.93 o 5 1 1 3713.08 3632.57 84.19 o 6 1 1 799.73 804.95 42.67 o 7 1 1 28.23 31.28 12.57 o 8 1 1 181.04 157.14 25.24 o 9 1 1 4.50 25.18 26.45 o 0 2 1 2755.55 3451.55 102.04 o 1 2 1 218.93 204.57 14.22 o 2 2 1 5765.30 6804.92 110.37 o 3 2 1 956.67 1053.85 38.10 o 4 2 1 12.31 18.86 9.06 o 5 2 1 340.57 374.28 44.50 o 6 2 1 711.08 715.23 49.74 o 7 2 1 1.76 5.44 17.64 o 8 2 1 7.58 39.65 22.69 o 9 2 1 78.16 34.00 37.03 o 1 3 1 14231.88 15117.55 262.86 o 2 3 1 564.94 779.36 36.69 o 3 3 1 7438.27 7404.70 206.81 o 4 3 1 1651.31 1461.78 63.60 o 5 3 1 1561.28 1549.12 54.94 o 6 3 1 577.64 554.96 46.59 o 7 3 1 805.58 805.89 58.44 o 8 3 1 85.23 88.90 25.20 o 0 4 1 83.19 168.44 34.42 o 1 4 1 280.18 269.30 27.04 o 2 4 1 762.61 904.08 89.43 o 3 4 1 780.89 791.72 69.86 o 4 4 1 592.41 534.02 61.67 o 5 4 1 42.31 52.61 14.43 o 6 4 1 127.84 158.66 31.38 o 7 4 1 60.25 65.72 22.04 o 8 4 1 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36270.92 655.06 o 5 1 2 61.60 51.09 17.93 o 6 1 2 599.60 590.21 39.17 o 7 1 2 637.29 641.96 41.25 o 8 1 2 1808.19 1882.59 89.43 o 9 1 2 1287.81 1248.09 126.74 o 0 2 2 90777.16 90613.43 1209.38 o 1 2 2 27971.89 30147.94 267.51 o 2 2 2 107513.31 111409.16 940.48 o 3 2 2 26033.94 27612.19 274.30 o 4 2 2 13089.13 13743.36 195.37 o 5 2 2 11505.90 11801.20 210.63 o 6 2 2 175.53 125.74 31.78 o 7 2 2 2418.79 2473.29 99.06 o 8 2 2 187.13 258.06 34.49 o 9 2 2 82.05 58.14 29.54 o 1 3 2 8246.10 8244.05 156.84 o 2 3 2 7676.74 8022.91 147.60 o 3 3 2 578.37 582.31 43.14 o 4 3 2 43173.90 42013.25 499.51 o 5 3 2 88.66 91.34 13.49 o 6 3 2 3072.30 2924.91 108.36 o 7 3 2 1327.79 1245.82 73.62 o 8 3 2 1955.99 1974.33 97.86 o 0 4 2 5453.49 5772.32 186.91 o 1 4 2 32.10 47.62 11.37 o 2 4 2 320.41 265.79 41.54 o 3 4 2 53.90 61.05 24.68 o 4 4 2 6619.91 6460.93 217.49 o 5 4 2 366.29 358.20 32.94 o 6 4 2 7401.99 7465.21 192.77 o 7 4 2 82.46 60.32 21.01 o 8 4 2 1938.62 2234.43 110.23 o 1 5 2 857.85 796.09 52.63 o 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3 1087.67 1320.61 38.67 o 4 2 3 53.20 74.43 11.24 o 5 2 3 4.24 14.09 13.03 o 6 2 3 35.83 66.47 20.72 o 7 2 3 258.75 275.37 34.28 o 8 2 3 10.47 4.23 19.35 o 9 2 3 0.32 17.46 45.99 o 1 3 3 4538.30 4505.68 100.39 o 2 3 3 923.91 991.55 46.29 o 3 3 3 7239.04 7367.08 164.01 o 4 3 3 12.25 10.19 11.59 o 5 3 3 201.87 187.19 19.33 o 6 3 3 744.55 693.86 52.77 o 7 3 3 1342.42 1507.27 81.90 o 8 3 3 39.68 125.89 33.00 o 0 4 3 112.06 123.08 25.25 o 1 4 3 95.68 136.31 23.56 o 2 4 3 3124.73 3327.08 143.69 o 3 4 3 282.93 347.11 49.29 o 4 4 3 395.12 339.03 49.04 o 5 4 3 319.38 327.75 38.40 o 6 4 3 38.40 69.95 25.58 o 7 4 3 63.84 48.59 19.95 o 8 4 3 154.28 102.54 61.51 o 1 5 3 6189.93 6584.62 184.63 o 2 5 3 50.29 36.19 25.12 o 3 5 3 556.99 561.37 65.92 o 4 5 3 339.42 281.41 55.53 o 5 5 3 2664.66 2604.31 160.75 o 6 5 3 19.47 -4.42 16.53 o 7 5 3 122.43 153.95 30.13 o 0 6 3 2007.95 1992.58 132.03 o 1 6 3 595.05 622.01 62.77 o 2 6 3 1385.41 1397.44 115.50 o 3 6 3 77.39 46.05 32.88 o 4 6 3 543.48 505.82 157.75 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3491.74 182.59 o 4 6 4 1056.00 929.35 94.77 o 5 6 4 1129.95 1174.02 109.91 o 6 6 4 688.12 645.28 62.69 o 1 7 4 747.50 820.72 92.23 o 2 7 4 2312.67 2078.16 152.21 o 3 7 4 356.80 348.28 97.65 o 4 7 4 55.43 100.08 41.17 o 5 7 4 73.52 102.92 37.97 o 0 8 4 5981.24 5857.55 392.74 o 1 8 4 135.47 98.87 29.86 o 2 8 4 1353.53 1438.41 137.99 o 3 8 4 2987.43 3188.01 209.81 o 1 1 5 37445.52 38766.90 268.43 o 2 1 5 3307.05 3628.79 57.71 o 3 1 5 7315.97 7333.51 120.92 o 4 1 5 1801.34 1729.70 58.26 o 5 1 5 3760.10 3931.67 101.42 o 6 1 5 76.65 68.44 18.10 o 7 1 5 2693.17 2973.20 89.99 o 8 1 5 69.15 74.44 19.97 o 9 1 5 1125.13 1194.55 127.05 o 0 2 5 4.88 17.50 9.45 o 1 2 5 6303.90 6718.44 98.39 o 2 2 5 2089.71 2280.07 55.16 o 3 2 5 1075.06 1183.88 37.35 o 4 2 5 54.09 68.34 9.53 o 5 2 5 127.23 186.84 29.95 o 6 2 5 0.08 24.53 16.00 o 7 2 5 284.42 238.33 30.97 o 8 2 5 11.06 26.26 22.93 o 9 2 5 0.26 9.65 66.57 o 1 3 5 12700.58 14298.77 184.92 o 2 3 5 7453.93 7840.02 126.95 o 3 3 5 13685.18 14334.01 290.41 o 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33.94 7.74 30.02 o 3 8 5 5.15 63.45 44.30 o 0 0 6 5517.31 5584.55 194.10 o 1 0 6 9774.72 9816.44 138.27 o 2 0 6 5037.76 5833.22 97.13 o 3 0 6 444.35 371.25 27.57 o 4 0 6 1442.06 1454.83 92.23 o 5 0 6 8275.11 7657.90 382.00 o 6 0 6 2245.00 2175.85 80.10 o 7 0 6 70.14 80.28 16.57 o 8 0 6 33.29 73.07 52.98 o 9 0 6 559.11 463.38 112.80 o 1 1 6 38493.49 37933.49 264.47 o 2 1 6 3746.34 3955.43 52.64 o 3 1 6 11110.51 11144.30 157.28 o 4 1 6 2466.38 2248.31 67.04 o 5 1 6 368.94 298.90 30.77 o 6 1 6 3120.70 3228.69 103.88 o 7 1 6 7510.27 7389.66 147.54 o 8 1 6 108.97 137.20 30.30 o 9 1 6 3316.18 3718.66 171.39 o 0 2 6 4133.28 5057.24 114.71 o 1 2 6 16340.92 17287.35 189.71 o 2 2 6 6919.47 6965.34 105.57 o 3 2 6 27470.83 27439.40 261.46 o 4 2 6 238.36 190.65 20.77 o 5 2 6 43652.23 43222.54 571.95 o 6 2 6 320.25 426.60 38.58 o 7 2 6 9657.77 10143.89 286.79 o 8 2 6 2940.65 2985.98 151.44 o 9 2 6 6.41 -12.30 20.62 o 1 3 6 30165.77 30434.24 320.66 o 2 3 6 3921.27 3925.39 84.69 o 3 3 6 6738.29 6660.51 153.69 o 4 3 6 1662.67 1547.51 65.68 o 5 3 6 23.43 27.07 14.67 o 6 3 6 1181.06 1245.70 68.71 o 7 3 6 4605.13 4590.35 143.39 o 8 3 6 112.86 111.07 27.92 o 0 4 6 12172.61 11814.37 290.11 o 1 4 6 3787.34 4036.97 126.15 o 2 4 6 143.31 198.57 28.59 o 3 4 6 7131.94 6620.39 215.25 o 4 4 6 1436.70 1430.15 98.07 o 5 4 6 3701.32 3361.73 153.92 o 6 4 6 1756.07 1722.98 87.70 o 7 4 6 931.51 921.48 78.37 o 8 4 6 221.88 290.68 49.92 o 1 5 6 12116.86 12197.26 263.84 o 2 5 6 2.43 -6.99 17.02 o 3 5 6 258.12 285.18 50.17 o 4 5 6 5965.53 5441.12 216.41 o 5 5 6 214.71 135.60 39.54 o 6 5 6 133.63 96.90 27.12 o 7 5 6 2626.92 2752.72 125.50 o 0 6 6 114.00 107.22 35.19 o 1 6 6 2155.47 2294.82 115.36 o 2 6 6 3198.93 3244.37 140.25 o 3 6 6 8662.29 9138.02 308.24 o 4 6 6 370.75 355.39 58.75 o 5 6 6 5766.47 6019.18 372.04 o 6 6 6 224.16 192.88 35.69 o 1 7 6 9267.98 9681.61 330.39 o 2 7 6 1068.35 1224.06 115.07 o 3 7 6 1473.83 1493.16 129.60 o 4 7 6 16.42 -17.88 34.98 o 5 7 6 83.21 29.69 27.33 o 0 8 6 1478.11 1625.33 202.51 o 1 8 6 456.48 401.18 60.33 o 2 8 6 58.67 61.25 34.47 o 3 8 6 1646.13 1733.82 152.52 o 1 1 7 162.60 302.00 14.24 o 2 1 7 1373.27 1500.74 28.20 o 3 1 7 3948.41 4142.53 64.47 o 4 1 7 3851.47 3873.42 89.85 o 5 1 7 9294.25 9618.09 174.81 o 6 1 7 1273.30 1273.09 55.01 o 7 1 7 3742.16 3868.15 112.86 o 8 1 7 218.37 213.64 35.85 o 9 1 7 2287.59 2504.77 149.75 o 0 2 7 3014.79 3211.62 83.93 o 1 2 7 1213.12 1252.38 37.97 o 2 2 7 195.99 192.03 13.52 o 3 2 7 46.17 53.02 8.91 o 4 2 7 23.14 14.59 7.74 o 5 2 7 480.07 425.43 34.21 o 6 2 7 189.87 164.84 24.00 o 7 2 7 100.56 120.58 24.00 o 8 2 7 29.61 -26.40 19.57 o 9 2 7 156.35 168.27 39.33 o 1 3 7 305.81 291.66 22.19 o 2 3 7 840.64 906.43 38.62 o 3 3 7 3874.30 3976.26 113.21 o 4 3 7 19.31 55.59 13.47 o 5 3 7 2495.18 2369.77 100.89 o 6 3 7 14.79 8.93 16.85 o 7 3 7 4851.02 4813.12 147.10 o 8 3 7 0.69 -17.37 24.65 o 0 4 7 775.95 839.58 69.40 o 1 4 7 139.92 164.71 24.61 o 2 4 7 122.73 147.54 24.60 o 3 4 7 0.24 15.64 19.62 o 4 4 7 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