#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020885.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_2020885 _cell_angle_alpha 90.000 _cell_angle_beta 91.785 _cell_angle_gamma 90.000 _cell_length_a 16.4344 _cell_length_b 11.4853 _cell_length_c 7.6417 _exptl_crystal_F_000 733.94 _reflns_d_resolution_high 0.7696 _cod_data_source_file eg3233CaSr8020sup4.hkl _cod_data_source_block CaSr8020 _shelx_title ' CaSrSal8020 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 824.53 806.85 9.40 o 6 0 0 7863.40 7848.92 54.54 o 8 0 0 12001.71 11906.69 84.23 o 10 0 0 7925.69 8410.73 95.34 o 12 0 0 305.28 277.67 10.56 o 14 0 0 436.62 448.67 14.69 o 16 0 0 1840.28 1758.53 33.24 o 18 0 0 736.62 773.01 26.14 o 20 0 0 1207.82 1276.91 35.75 o 3 1 0 18249.11 17278.04 68.64 o 5 1 0 142.94 149.27 3.11 o 7 1 0 8368.12 8610.66 53.31 o 9 1 0 2532.58 2390.40 20.15 o 11 1 0 136.20 140.71 5.07 o 13 1 0 102.67 114.31 5.42 o 15 1 0 716.33 701.18 12.89 o 17 1 0 648.77 670.58 14.71 o 19 1 0 1682.32 1686.72 28.80 o 21 1 0 834.99 765.58 18.55 o 0 2 0 3.36 21.78 1.61 o 2 2 0 7426.90 7351.94 32.19 o 4 2 0 2340.76 2377.12 22.51 o 6 2 0 12154.95 12064.79 63.82 o 8 2 0 33.54 52.16 2.44 o 10 2 0 1596.96 1545.84 14.24 o 12 2 0 178.98 190.47 5.33 o 14 2 0 1000.47 980.36 16.73 o 16 2 0 261.12 281.22 9.86 o 18 2 0 2443.20 2368.11 30.12 o 20 2 0 22.53 25.76 4.90 o 1 3 0 2426.52 2231.85 11.64 o 3 3 0 6582.81 6300.94 25.57 o 5 3 0 11123.12 11008.89 57.09 o 7 3 0 696.32 673.60 9.67 o 9 3 0 21.15 12.02 1.96 o 11 3 0 7.34 12.49 2.60 o 13 3 0 2156.16 2181.46 24.30 o 15 3 0 4119.48 4063.71 37.49 o 17 3 0 14.84 11.08 4.68 o 19 3 0 42.99 37.77 5.10 o 0 4 0 45.67 43.57 2.12 o 2 4 0 7493.64 7349.65 32.22 o 4 4 0 3769.21 3712.86 20.53 o 6 4 0 1848.61 1909.26 16.28 o 8 4 0 1296.31 1420.08 19.23 o 10 4 0 32.42 43.32 3.33 o 12 4 0 1399.62 1342.31 17.91 o 14 4 0 4.24 7.16 3.07 o 16 4 0 1477.88 1475.21 22.74 o 18 4 0 11.60 16.98 4.55 o 20 4 0 5.03 1.83 5.98 o 1 5 0 6322.69 6723.75 32.13 o 3 5 0 589.92 669.92 7.03 o 5 5 0 168.24 170.12 4.22 o 7 5 0 167.91 204.85 5.70 o 9 5 0 646.26 715.45 11.75 o 11 5 0 290.75 275.54 8.19 o 13 5 0 2465.59 2429.11 26.36 o 15 5 0 794.15 827.95 15.66 o 17 5 0 151.96 141.54 8.69 o 19 5 0 65.21 67.81 7.13 o 0 6 0 1297.98 1390.42 21.60 o 2 6 0 267.15 315.85 4.58 o 4 6 0 5207.37 5191.14 35.75 o 6 6 0 10.40 8.45 1.69 o 8 6 0 6255.20 6136.30 57.03 o 10 6 0 3654.19 3628.71 40.39 o 12 6 0 690.45 682.80 13.67 o 14 6 0 76.63 74.93 5.13 o 16 6 0 1280.45 1300.27 23.19 o 18 6 0 465.82 499.51 17.26 o 1 7 0 747.35 687.64 8.87 o 3 7 0 1642.42 1684.15 13.67 o 5 7 0 1256.99 1252.60 11.80 o 7 7 0 784.94 768.75 10.76 o 9 7 0 379.87 349.86 9.15 o 11 7 0 1009.09 1032.88 19.84 o 13 7 0 540.91 527.21 11.99 o 15 7 0 740.60 770.19 18.91 o 17 7 0 311.57 340.97 14.56 o 0 8 0 791.59 815.05 14.60 o 2 8 0 1560.10 1539.98 14.70 o 4 8 0 394.76 393.90 8.46 o 6 8 0 761.30 810.18 12.70 o 8 8 0 298.65 325.53 8.43 o 10 8 0 4771.97 4691.59 46.59 o 12 8 0 198.71 197.10 8.52 o 14 8 0 1441.43 1456.92 26.22 o 16 8 0 6.75 6.54 5.56 o 18 8 0 721.19 730.71 23.97 o 1 9 0 431.62 441.96 8.67 o 3 9 0 286.70 281.08 7.95 o 5 9 0 1120.38 1148.81 17.34 o 7 9 0 2004.93 2054.48 27.90 o 9 9 0 1340.47 1319.93 22.30 o 11 9 0 2574.17 2620.49 32.49 o 13 9 0 810.87 839.57 19.82 o 15 9 0 334.00 320.81 13.99 o 17 9 0 589.32 560.80 20.97 o 0 10 0 828.73 781.55 17.69 o 2 10 0 833.90 819.38 12.69 o 4 10 0 955.55 1015.76 16.91 o 6 10 0 96.19 104.75 6.34 o 8 10 0 3109.48 3063.82 38.83 o 10 10 0 1401.38 1348.46 22.89 o 12 10 0 3895.96 3958.98 53.87 o 14 10 0 659.94 633.65 19.59 o 1 11 0 5.64 8.47 2.59 o 3 11 0 664.51 694.13 12.48 o 5 11 0 5933.82 5647.17 52.46 o 7 11 0 55.50 65.20 7.81 o 9 11 0 71.24 60.92 5.91 o 11 11 0 1671.30 1732.97 34.06 o 13 11 0 1751.73 1794.48 33.48 o 0 12 0 402.60 348.45 13.16 o 2 12 0 1516.96 1470.59 20.38 o 4 12 0 187.82 148.28 7.13 o 6 12 0 1550.35 1576.03 26.66 o 8 12 0 265.66 281.94 13.15 o 10 12 0 587.67 628.27 20.17 o 12 12 0 16.20 13.40 6.84 o 1 13 0 695.11 661.58 16.39 o 3 13 0 103.85 110.06 6.90 o 5 13 0 211.06 220.79 10.76 o 7 13 0 180.20 198.83 11.85 o 9 13 0 50.29 39.93 7.96 o 0 14 0 593.67 577.73 26.00 o 2 14 0 113.91 126.47 9.05 o 4 14 0 34.88 27.64 6.65 o 6 14 0 13.57 9.57 4.80 o -21 1 1 256.42 254.09 11.61 o -19 1 1 787.95 814.56 18.87 o -17 1 1 84.75 76.65 5.97 o -15 1 1 11.84 15.22 3.92 o -13 1 1 1369.38 1306.22 20.43 o -11 1 1 1543.90 1407.06 20.11 o -9 1 1 128.38 148.36 5.79 o -7 1 1 144.83 147.95 4.61 o -5 1 1 1772.55 1685.42 12.99 o -3 1 1 812.96 863.20 7.88 o -1 1 1 7542.97 7235.85 34.58 o 1 1 1 2529.96 2522.82 14.75 o 3 1 1 17352.61 16789.72 53.77 o 5 1 1 815.54 854.02 6.89 o 7 1 1 2657.29 2443.69 17.90 o 9 1 1 264.34 298.48 6.05 o 11 1 1 2358.27 2452.04 23.20 o 13 1 1 8.03 9.40 2.62 o 15 1 1 2.05 3.06 2.68 o 17 1 1 8.58 2.49 3.45 o 19 1 1 337.08 334.46 11.96 o 21 1 1 123.00 124.11 8.87 o -20 2 1 606.12 639.41 17.42 o -18 2 1 1000.02 915.50 19.50 o -16 2 1 483.52 475.28 13.07 o -14 2 1 2069.72 2146.53 26.27 o -12 2 1 2032.90 1984.76 21.87 o -10 2 1 1570.86 1614.93 16.86 o -8 2 1 3409.51 3826.28 29.24 o -6 2 1 1.51 10.64 1.38 o -4 2 1 4346.94 4455.55 35.94 o -2 2 1 2896.59 2927.50 15.75 o 0 2 1 376.88 418.88 2.91 o 2 2 1 5071.28 4997.96 18.79 o 4 2 1 12848.48 13141.28 47.07 o 6 2 1 7537.84 7636.91 42.66 o 8 2 1 4516.00 4608.16 29.97 o 10 2 1 1139.47 1096.12 13.15 o 12 2 1 523.76 496.69 9.60 o 14 2 1 263.79 271.28 7.61 o 16 2 1 1.88 2.13 3.29 o 18 2 1 5.36 3.89 3.92 o 20 2 1 203.00 209.37 11.47 o -19 3 1 548.86 580.27 16.11 o -17 3 1 2511.54 2485.71 33.74 o -15 3 1 1054.67 974.27 17.24 o -13 3 1 951.98 994.03 16.23 o -11 3 1 2320.51 2326.16 22.41 o -9 3 1 773.29 849.92 10.70 o -7 3 1 750.95 810.22 9.83 o -5 3 1 107.08 54.25 2.74 o -3 3 1 1142.66 1151.10 10.16 o -1 3 1 628.33 630.74 4.63 o 1 3 1 3728.65 3711.64 14.85 o 3 3 1 6988.04 6825.08 30.39 o 5 3 1 22736.94 22204.48 119.78 o 7 3 1 1271.16 1394.59 12.92 o 9 3 1 917.26 882.19 10.97 o 11 3 1 1146.33 1155.61 14.01 o 13 3 1 2490.73 2452.16 24.60 o 15 3 1 623.34 629.83 13.92 o 17 3 1 48.81 46.58 4.88 o 19 3 1 46.61 37.48 6.02 o -20 4 1 481.53 443.21 15.37 o -18 4 1 1104.12 1081.71 23.62 o -16 4 1 12.99 19.08 3.97 o -14 4 1 3531.82 3422.79 35.81 o -12 4 1 3242.52 3251.28 32.55 o -10 4 1 614.70 651.42 11.38 o -8 4 1 811.52 793.59 11.35 o -6 4 1 719.54 683.37 10.29 o -4 4 1 7972.29 7939.85 38.79 o -2 4 1 4.81 13.11 1.03 o 0 4 1 4.60 13.83 0.95 o 2 4 1 6959.38 6787.76 34.57 o 4 4 1 23262.11 22228.54 139.59 o 6 4 1 3853.12 4002.31 24.75 o 8 4 1 1767.92 1847.28 15.73 o 10 4 1 23.08 34.75 2.67 o 12 4 1 4260.47 4216.59 37.42 o 14 4 1 835.84 823.47 15.58 o 16 4 1 608.90 604.11 14.37 o 18 4 1 417.93 412.93 13.61 o 20 4 1 91.11 92.32 8.81 o -19 5 1 388.37 379.10 15.65 o -17 5 1 484.99 474.31 14.31 o -15 5 1 2984.07 2938.83 33.51 o -13 5 1 904.50 931.75 16.78 o -11 5 1 1064.43 1105.54 25.85 o -9 5 1 105.34 103.99 4.98 o -7 5 1 5087.46 4972.28 41.77 o -5 5 1 6140.31 6521.19 35.68 o -3 5 1 3530.24 3518.90 23.47 o -1 5 1 969.34 882.24 7.46 o 1 5 1 5863.74 5951.69 32.60 o 3 5 1 3965.28 4014.00 22.44 o 5 5 1 399.26 329.09 5.51 o 7 5 1 513.68 542.04 7.30 o 9 5 1 2349.62 2393.61 28.42 o 11 5 1 7193.09 7074.57 49.17 o 13 5 1 253.83 262.19 8.64 o 15 5 1 236.31 240.87 8.94 o 17 5 1 3.39 6.99 4.53 o 19 5 1 2719.11 2765.34 43.24 o -18 6 1 126.51 119.19 9.34 o -16 6 1 150.00 136.78 8.11 o -14 6 1 247.28 245.29 10.11 o -12 6 1 1085.86 1102.94 18.12 o -10 6 1 4947.68 4723.72 47.39 o -8 6 1 1333.02 1419.31 17.24 o -6 6 1 1479.33 1537.20 13.28 o -4 6 1 1021.98 968.92 11.03 o -2 6 1 11031.31 10957.74 60.36 o 0 6 1 10923.82 10658.23 58.04 o 2 6 1 71.46 109.64 2.91 o 4 6 1 3.89 12.86 1.27 o 6 6 1 1382.12 1385.49 16.60 o 8 6 1 2503.55 2410.47 19.33 o 10 6 1 1290.65 1276.14 16.69 o 12 6 1 26.57 31.00 3.51 o 14 6 1 1531.99 1504.18 22.04 o 16 6 1 1827.39 1831.04 27.82 o 18 6 1 1007.09 1070.28 25.68 o -17 7 1 733.38 755.75 20.05 o -15 7 1 19.14 27.58 5.06 o -13 7 1 54.70 51.54 5.90 o -11 7 1 37.35 36.38 3.60 o -9 7 1 7602.71 7396.86 54.10 o -7 7 1 2841.65 2794.83 31.93 o -5 7 1 58.99 79.48 3.89 o -3 7 1 1585.57 1558.97 13.20 o -1 7 1 5508.98 5120.02 33.88 o 1 7 1 7149.64 7226.55 44.91 o 3 7 1 4.48 4.99 1.11 o 5 7 1 655.01 677.45 10.65 o 7 7 1 1162.99 1182.59 12.84 o 9 7 1 1160.18 1163.08 15.83 o 11 7 1 44.08 42.46 3.70 o 13 7 1 838.36 843.69 16.83 o 15 7 1 254.71 263.50 10.47 o 17 7 1 3203.18 3336.58 65.41 o -16 8 1 512.21 557.02 17.14 o -14 8 1 13.74 9.26 4.64 o -12 8 1 160.09 154.25 8.24 o -10 8 1 44.69 36.49 4.15 o -8 8 1 1271.24 1301.11 18.38 o -6 8 1 2077.49 1987.20 20.30 o -4 8 1 2007.92 1938.71 16.95 o -2 8 1 2245.56 2231.89 19.92 o 0 8 1 1027.54 979.38 10.45 o 2 8 1 50.10 50.63 2.76 o 4 8 1 245.28 211.43 4.70 o 6 8 1 17.02 23.87 2.76 o 8 8 1 548.57 533.76 11.66 o 10 8 1 752.99 744.46 15.27 o 12 8 1 5.50 5.56 3.22 o 14 8 1 162.65 142.31 9.15 o 16 8 1 995.43 1019.91 26.74 o -15 9 1 431.82 416.42 15.01 o -13 9 1 449.79 472.25 16.05 o -11 9 1 72.47 75.40 6.83 o -9 9 1 640.54 662.47 15.67 o -7 9 1 951.07 924.89 15.03 o -5 9 1 2072.99 2047.61 20.33 o -3 9 1 1128.71 1101.66 13.76 o -1 9 1 43.66 40.00 2.99 o 1 9 1 283.26 287.15 6.72 o 3 9 1 1007.07 971.28 13.39 o 5 9 1 32.38 33.83 3.31 o 7 9 1 198.46 183.71 7.51 o 9 9 1 42.03 50.91 4.64 o 11 9 1 15.15 12.93 4.13 o 13 9 1 150.16 149.91 8.62 o 15 9 1 590.62 585.59 20.37 o -14 10 1 99.16 77.12 7.10 o -12 10 1 4.69 10.74 5.51 o -10 10 1 86.38 85.79 7.05 o -8 10 1 200.91 218.97 9.29 o -6 10 1 14.55 28.33 4.66 o -4 10 1 333.91 348.13 8.67 o -2 10 1 57.50 51.82 3.55 o 0 10 1 470.65 478.85 9.84 o 2 10 1 161.70 140.12 5.20 o 4 10 1 8.85 6.97 2.75 o 6 10 1 641.20 703.89 14.62 o 8 10 1 225.68 233.14 9.45 o 10 10 1 128.02 143.57 8.80 o 12 10 1 58.03 61.49 7.24 o 14 10 1 380.81 429.77 17.51 o -13 11 1 142.67 137.35 9.86 o -11 11 1 305.96 358.20 15.38 o -9 11 1 213.30 219.98 11.03 o -7 11 1 1713.94 1723.01 30.66 o -5 11 1 40.58 37.54 4.26 o -3 11 1 3.33 6.17 2.65 o -1 11 1 191.69 227.12 6.99 o 1 11 1 342.75 317.88 9.10 o 3 11 1 271.53 219.29 7.85 o 5 11 1 55.73 74.32 5.42 o 7 11 1 17.25 19.16 4.13 o 9 11 1 28.15 20.72 4.93 o 11 11 1 27.61 17.21 4.63 o 13 11 1 18.23 43.94 7.31 o -12 12 1 460.45 524.56 19.34 o -10 12 1 177.76 190.94 12.60 o -8 12 1 1787.03 1861.02 37.41 o -6 12 1 801.30 860.36 19.59 o -4 12 1 722.94 696.69 19.68 o -2 12 1 788.71 735.36 14.00 o 0 12 1 252.70 244.51 8.67 o 2 12 1 365.58 358.92 11.02 o 4 12 1 87.18 67.52 5.64 o 6 12 1 498.99 466.13 15.47 o 8 12 1 371.77 371.63 14.96 o 10 12 1 106.39 145.75 17.38 o 12 12 1 178.66 190.74 13.44 o -9 13 1 679.47 632.22 20.91 o -7 13 1 2087.29 2206.84 36.92 o -5 13 1 1101.81 1100.32 22.11 o -3 13 1 112.22 125.68 9.30 o -1 13 1 843.17 788.58 16.99 o 1 13 1 708.12 718.85 16.45 o 3 13 1 350.48 366.16 11.79 o 5 13 1 215.23 217.12 10.56 o 7 13 1 2.04 2.68 4.91 o 9 13 1 540.67 508.23 18.57 o -6 14 1 531.88 544.49 19.91 o -4 14 1 791.95 701.14 22.21 o -2 14 1 237.84 222.65 12.88 o 0 14 1 1036.57 1089.90 23.59 o 2 14 1 686.65 705.92 17.14 o 4 14 1 311.81 352.49 13.91 o 6 14 1 246.05 241.18 12.84 o -20 0 2 415.80 420.48 18.87 o -18 0 2 3.98 4.32 7.37 o -16 0 2 1729.41 1715.35 38.15 o -14 0 2 1278.35 1336.38 40.15 o -12 0 2 4476.56 4606.26 87.43 o -10 0 2 2872.65 3031.16 54.77 o -8 0 2 9060.94 8912.71 209.77 o -6 0 2 1934.34 2107.89 29.96 o -4 0 2 9831.80 9665.18 100.82 o -2 0 2 6528.42 6617.84 38.18 o 0 0 2 424.62 470.21 4.84 o 2 0 2 20450.17 19616.58 90.02 o 4 0 2 8442.56 8175.50 54.25 o 6 0 2 982.68 902.57 19.12 o 8 0 2 30484.42 28807.93 202.20 o 10 0 2 288.96 244.79 9.62 o 12 0 2 515.27 489.06 14.45 o 14 0 2 1244.02 1316.53 26.26 o 16 0 2 3267.34 3222.58 46.67 o 18 0 2 1208.54 1238.40 37.89 o 20 0 2 1583.24 1588.30 40.60 o -19 1 2 10.69 19.37 5.03 o -17 1 2 686.93 648.07 16.63 o -15 1 2 787.73 777.22 17.81 o -13 1 2 2922.15 2971.54 34.38 o -11 1 2 5233.31 5201.88 48.23 o -9 1 2 5127.58 5572.14 44.69 o -7 1 2 2081.93 2099.97 23.69 o -5 1 2 720.96 732.28 11.64 o -3 1 2 6024.22 5761.03 42.32 o -1 1 2 10986.21 10950.59 50.41 o 1 1 2 15354.99 15430.86 52.06 o 3 1 2 17123.74 16514.87 67.92 o 5 1 2 273.68 241.28 4.22 o 7 1 2 6047.57 6157.35 38.77 o 9 1 2 9287.68 9095.19 55.07 o 11 1 2 3454.33 3499.72 28.54 o 13 1 2 46.33 51.38 3.79 o 15 1 2 1372.51 1363.28 18.54 o 17 1 2 2904.65 2938.49 31.23 o 19 1 2 621.29 592.54 16.84 o -20 2 2 4.42 4.52 5.00 o -18 2 2 1081.12 1116.78 21.77 o -16 2 2 160.13 184.43 8.90 o -14 2 2 5632.20 5295.10 48.43 o -12 2 2 484.26 490.53 13.31 o -10 2 2 1754.97 1802.15 19.82 o -8 2 2 5568.28 5908.84 57.04 o -6 2 2 13344.68 13984.76 152.53 o -4 2 2 596.76 662.60 6.93 o -2 2 2 1297.87 1269.32 7.85 o 0 2 2 1209.83 1121.03 6.28 o 2 2 2 46217.43 42324.00 200.28 o 4 2 2 48.01 61.25 2.19 o 6 2 2 30.24 21.35 1.43 o 8 2 2 219.67 234.82 5.09 o 10 2 2 2827.57 2858.07 24.72 o 12 2 2 1955.55 1988.28 21.10 o 14 2 2 1606.42 1554.90 19.75 o 16 2 2 355.51 341.45 10.44 o 18 2 2 288.35 283.11 11.08 o 20 2 2 40.83 37.40 6.06 o -19 3 2 1079.73 1066.86 22.04 o -17 3 2 2453.78 2367.42 30.39 o -15 3 2 4.31 27.20 4.59 o -13 3 2 1242.73 1285.06 21.79 o -11 3 2 770.70 700.78 10.82 o -9 3 2 699.24 670.26 12.09 o -7 3 2 4227.87 4423.57 41.69 o -5 3 2 3666.34 3885.36 34.78 o -3 3 2 2600.17 2518.50 16.02 o -1 3 2 513.40 556.98 4.81 o 1 3 2 2349.54 2318.38 13.21 o 3 3 2 5576.08 5376.30 26.77 o 5 3 2 8669.67 8893.91 81.23 o 7 3 2 52.72 61.35 2.41 o 9 3 2 3.86 7.60 1.40 o 11 3 2 696.45 648.71 10.46 o 13 3 2 763.72 754.12 12.33 o 15 3 2 402.72 374.89 10.25 o 17 3 2 3.30 1.68 4.12 o 19 3 2 185.48 193.68 9.90 o -20 4 2 935.76 954.08 22.64 o 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