#------------------------------------------------------------------------------ #$Date: 2016-12-10 04:07:32 +0200 (Sat, 10 Dec 2016) $ #$Revision: 189031 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241977.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_2241977 _cell_angle_alpha 90.000 _cell_angle_beta 91.713 _cell_angle_gamma 90.000 _cell_length_a 19.2699 _cell_length_b 7.7950 _cell_length_c 14.8340 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7187 _cod_data_source_file is5466Isup2.hkl _cod_data_source_block I _shelx_title ' [(S-ppme)Zn(NCS)2]-chiral in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-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 0 -10 0 1364.55 1628.21 179.08 o 2 -10 0 773.55 914.57 81.20 o 4 -10 0 240.26 243.06 82.22 o 1 -9 0 2215.67 2455.70 96.69 o 3 -9 0 296.64 297.76 56.30 o 5 -9 0 463.12 484.14 54.29 o 0 -8 0 1176.02 1324.21 101.33 o 2 -8 0 329.70 358.64 39.66 o 4 -8 0 1287.15 1337.26 55.68 o 6 -8 0 506.72 520.11 46.19 o 8 -8 0 27.81 6.51 83.44 o 10 -8 0 710.59 819.39 111.79 o 1 -7 0 4080.57 4332.82 116.72 o 3 -7 0 2277.14 2187.02 84.25 o 5 -7 0 796.56 840.16 38.86 o 7 -7 0 616.29 650.77 54.27 o 0 -6 0 4104.81 4380.40 132.94 o 2 -6 0 8323.06 8786.72 183.56 o 4 -6 0 5737.81 5795.96 326.20 o 6 -6 0 2503.67 2189.19 302.67 o 8 -6 0 2885.84 3133.93 117.49 o 10 -6 0 1850.59 1941.05 87.51 o 1 -5 0 6233.92 6667.73 133.74 o 3 -5 0 1709.39 1865.15 53.72 o 5 -5 0 4581.69 4631.97 239.04 o 7 -5 0 1045.36 980.57 77.74 o 11 -5 0 4663.62 4816.41 225.33 o 13 -5 0 4267.76 4546.58 215.57 o 15 -5 0 824.76 909.34 98.89 o 0 -4 0 11363.07 10739.03 308.77 o 2 -4 0 1130.60 1123.97 53.92 o 4 -4 0 3772.01 3820.24 106.56 o 6 -4 0 1650.22 1819.37 79.37 o 8 -4 0 2145.86 2283.05 84.25 o 10 -4 0 3583.34 3553.80 117.49 o 14 -4 0 5490.51 5121.67 564.02 o 16 -4 0 1254.37 1112.70 59.15 o 18 -4 0 430.93 377.07 84.72 o 20 -4 0 158.17 192.91 52.64 o 22 -4 0 121.53 95.64 80.18 o 24 -4 0 538.60 420.56 133.76 o 1 -3 0 1647.96 1548.28 40.72 o 3 -3 0 16477.68 15207.29 276.69 o 5 -3 0 2793.75 2718.25 93.20 o 7 -3 0 740.13 757.80 46.25 o 9 -3 0 5708.78 5273.47 155.60 o 11 -3 0 4721.49 4577.37 145.84 o 13 -3 0 142.20 150.49 23.52 o 15 -3 0 1469.17 1418.28 77.53 o 17 -3 0 417.33 449.03 64.84 o 19 -3 0 759.64 776.56 66.75 o 21 -3 0 383.18 359.78 89.13 o 23 -3 0 600.33 793.36 157.23 o 25 -3 0 280.94 342.00 94.83 o 0 -2 0 6178.83 5253.25 151.54 o 2 -2 0 16899.77 13912.38 249.38 o 4 -2 0 142.57 102.96 25.10 o 6 -2 0 815.60 936.30 43.01 o 8 -2 0 1226.36 1229.39 37.51 o 10 -2 0 1302.49 1221.55 37.69 o 12 -2 0 14791.34 15420.48 333.87 o 14 -2 0 2159.42 2211.84 61.36 o 16 -2 0 1838.04 1909.29 65.04 o 18 -2 0 120.75 134.02 35.97 o 20 -2 0 679.23 771.52 99.71 o 22 -2 0 310.06 282.04 61.59 o 24 -2 0 995.54 1035.77 162.11 o 26 -2 0 1501.56 1641.92 119.11 o 1 -1 0 18095.20 12506.11 260.44 o 3 -1 0 17636.71 14109.68 487.03 o 5 -1 0 3053.47 2748.14 63.26 o 7 -1 0 408.20 365.05 19.07 o 9 -1 0 7751.07 7332.27 214.35 o 11 -1 0 587.12 703.10 32.34 o 13 -1 0 1425.62 1482.03 89.95 o 15 -1 0 6679.08 7190.15 152.95 o 17 -1 0 5094.52 5391.35 113.32 o 19 -1 0 2137.36 2137.13 97.35 o 21 -1 0 1398.14 1615.19 90.76 o 23 -1 0 1253.58 1395.56 126.44 o 25 -1 0 120.20 192.91 87.51 o 4 0 0 219.52 197.00 18.24 o 6 0 0 21980.09 20401.72 367.30 o 8 0 0 7339.81 7319.93 154.19 o 10 0 0 172.56 245.85 22.33 o 12 0 0 3838.87 3576.50 131.72 o 14 0 0 5735.65 5621.57 182.80 o 16 0 0 170.96 147.62 34.29 o 18 0 0 661.38 723.62 56.88 o 20 0 0 210.85 204.02 48.86 o 22 0 0 345.29 318.63 62.17 o 3 1 0 18132.79 14505.95 350.14 o 5 1 0 2701.02 2426.14 60.96 o 7 1 0 401.15 371.81 28.76 o 9 1 0 7861.82 7449.67 149.52 o 11 1 0 318.59 397.57 26.21 o 13 1 0 1187.43 1236.04 45.54 o 15 1 0 6408.05 6775.71 146.86 o 17 1 0 5286.72 5775.62 126.61 o 19 1 0 2118.40 2196.52 94.77 o 21 1 0 1355.33 1414.97 87.51 o 25 1 0 65.25 82.62 87.51 o 0 2 0 4819.02 4048.15 117.49 o 2 2 0 16283.41 13034.45 273.60 o 4 2 0 268.30 259.38 29.17 o 6 2 0 786.12 824.16 31.61 o 8 2 0 1100.21 1084.48 70.89 o 10 2 0 1381.86 1319.81 73.73 o 12 2 0 15040.30 15878.02 342.27 o 14 2 0 2008.58 2137.59 60.65 o 16 2 0 2042.40 2268.15 70.67 o 18 2 0 115.72 133.99 59.56 o 20 2 0 657.62 719.48 51.16 o 22 2 0 215.49 269.84 71.35 o 24 2 0 1020.22 994.40 158.04 o 26 2 0 1566.50 1602.99 145.03 o 1 3 0 1453.16 1309.80 33.93 o 3 3 0 16976.56 15770.19 322.13 o 5 3 0 3056.16 3091.87 110.98 o 7 3 0 782.68 783.72 51.83 o 9 3 0 6118.73 5754.38 295.00 o 11 3 0 4745.41 4663.25 153.16 o 13 3 0 114.60 112.79 20.62 o 15 3 0 1493.33 1602.19 60.40 o 17 3 0 259.27 269.02 46.95 o 19 3 0 777.53 733.69 56.29 o 21 3 0 441.78 376.05 56.71 o 23 3 0 437.04 267.40 125.62 o 25 3 0 219.98 161.30 110.98 o 0 4 0 12207.24 11615.94 339.56 o 2 4 0 918.98 857.67 30.18 o 4 4 0 3613.40 3573.69 128.06 o 6 4 0 1693.75 1979.05 78.56 o 8 4 0 2003.35 2091.77 77.05 o 10 4 0 3387.83 3517.31 175.01 o 12 4 0 3940.49 4091.04 158.04 o 14 4 0 6017.37 3546.36 2289.44 o 16 4 0 1017.94 936.07 51.02 o 18 4 0 362.19 296.03 34.47 o 20 4 0 147.38 85.88 55.08 o 22 4 0 175.74 159.67 69.73 o 24 4 0 553.41 326.55 118.30 o 1 5 0 6107.31 6425.02 157.23 o 3 5 0 1500.21 1652.92 51.70 o 5 5 0 4607.90 4708.90 100.52 o 7 5 0 1112.07 1090.86 83.44 o 11 5 0 4671.85 4927.39 237.42 o 13 5 0 4205.36 4292.89 227.77 o 15 5 0 730.75 730.26 88.32 o 0 6 0 4101.23 4275.00 131.32 o 2 6 0 8864.44 9546.59 234.63 o 4 6 0 5295.19 5582.13 144.11 o 6 6 0 2462.09 2469.45 115.86 o 8 6 0 2724.14 3156.60 123.18 o 10 6 0 1856.39 1924.78 91.57 o 16 6 0 324.06 310.40 90.76 o 1 7 0 4231.97 4824.55 238.23 o 3 7 0 2437.45 2636.46 84.67 o 5 7 0 877.82 862.30 39.32 o 7 7 0 651.09 710.74 81.81 o 9 7 0 884.36 838.80 107.03 o 0 8 0 1465.35 1637.04 121.56 o 2 8 0 405.24 395.89 41.65 o 4 8 0 1177.03 1342.74 60.90 o 6 8 0 496.52 384.97 162.87 o 8 8 0 30.80 21.85 71.35 o 10 8 0 706.85 888.19 102.96 o 1 9 0 2223.69 2321.24 108.19 o 3 9 0 265.78 274.58 50.80 o 5 9 0 541.94 560.69 87.16 o 0 10 0 1239.03 1627.40 158.86 o 2 10 0 832.94 894.22 85.12 o 4 10 0 260.82 223.80 93.68 o -4 -10 1 562.88 442.83 306.39 o -2 -10 1 561.02 600.28 84.72 o 0 -10 1 133.52 114.02 86.80 o 2 -10 1 1091.14 1358.44 85.92 o 4 -10 1 839.10 700.16 95.64 o 6 -10 1 177.05 90.25 44.55 o 8 -10 1 513.09 566.52 153.98 o -5 -9 1 3071.65 3477.24 315.62 o -3 -9 1 276.25 346.88 51.31 o -1 -9 1 27.15 -13.61 39.08 o 1 -9 1 51.75 84.38 57.68 o 3 -9 1 46.77 -1.60 51.32 o 5 -9 1 1098.10 1212.20 66.13 o -14 -8 1 179.20 223.70 91.57 o -12 -8 1 99.95 156.42 86.69 o -8 -8 1 1940.81 2180.09 153.16 o -6 -8 1 1175.49 1060.88 72.98 o -4 -8 1 886.47 956.59 48.15 o -2 -8 1 3203.34 3688.38 104.94 o 0 -8 1 34.75 10.27 40.50 o 2 -8 1 662.00 615.66 52.62 o 4 -8 1 3705.00 4037.14 123.32 o 6 -8 1 3166.07 3221.45 161.30 o 14 -8 1 953.06 909.34 124.81 o -7 -7 1 2178.01 2150.11 145.03 o -5 -7 1 948.87 922.47 43.77 o -3 -7 1 4149.77 4508.38 101.06 o -1 -7 1 523.14 516.51 36.31 o 1 -7 1 2377.09 2504.01 168.56 o 3 -7 1 481.40 450.66 42.18 o 5 -7 1 1698.23 1827.79 87.56 o 7 -7 1 6006.58 5653.48 1349.37 o 9 -7 1 592.67 644.26 64.84 o 11 -7 1 1200.22 1483.06 132.94 o 17 -7 1 108.13 195.35 102.96 o -14 -6 1 3307.67 3073.16 210.69 o -12 -6 1 816.81 707.48 92.39 o -10 -6 1 1690.41 1898.86 93.20 o -8 -6 1 6375.42 6994.06 210.69 o -6 -6 1 2844.47 2518.91 344.04 o -4 -6 1 5131.19 5581.57 155.92 o -2 -6 1 2849.82 2945.31 109.41 o 0 -6 1 626.77 637.35 36.59 o 2 -6 1 1218.40 1333.58 94.83 o 4 -6 1 2100.48 2200.93 70.98 o 6 -6 1 528.29 523.22 118.77 o 8 -6 1 1250.09 1505.03 77.74 o 10 -6 1 377.24 467.63 76.23 o 12 -6 1 35.83 1.63 75.42 o -11 -5 1 618.23 633.81 72.98 o -7 -5 1 2419.62 2605.53 94.83 o -5 -5 1 13271.27 13319.42 555.54 o -3 -5 1 158.38 143.56 24.15 o -1 -5 1 2777.35 2887.52 79.51 o 1 -5 1 1103.89 1118.63 35.46 o 3 -5 1 4252.34 4187.17 128.82 o 5 -5 1 2838.72 3001.04 130.10 o 11 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826.83 881.97 37.24 o -11 -3 1 2008.25 2097.75 65.63 o -9 -3 1 12171.53 11029.20 394.65 o -7 -3 1 9056.78 8486.08 242.30 o -5 -3 1 5692.58 5737.03 183.15 o -3 -3 1 23351.26 22048.79 649.20 o -1 -3 1 1448.63 1357.04 38.75 o 1 -3 1 3735.25 3611.40 80.53 o 3 -3 1 6595.40 6457.35 243.57 o 5 -3 1 14041.53 13303.77 577.44 o 7 -3 1 9436.13 9070.78 286.11 o 9 -3 1 6077.29 5938.07 182.33 o 11 -3 1 2474.38 2363.23 96.45 o 13 -3 1 52.10 61.23 23.53 o 15 -3 1 1965.30 1944.58 159.26 o 17 -3 1 1367.84 1359.88 78.56 o 19 -3 1 2716.29 2820.19 113.42 o 21 -3 1 589.18 524.34 90.76 o 23 -3 1 620.25 713.05 98.49 o 25 -3 1 1383.94 1256.22 153.98 o -26 -2 1 68.58 20.22 120.74 o -24 -2 1 126.75 96.74 77.53 o -22 -2 1 700.92 730.26 76.23 o -20 -2 1 1094.65 1148.66 65.02 o -18 -2 1 2834.21 3101.51 111.79 o -16 -2 1 757.61 754.01 39.41 o -14 -2 1 481.96 543.07 31.04 o -12 -2 1 352.49 419.14 32.64 o -10 -2 1 62.28 51.69 16.41 o -8 -2 1 14956.60 13734.64 253.37 o -6 -2 1 9005.05 4862.94 4035.60 o -4 -2 1 17741.41 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1 203.13 171.81 19.47 o 7 -1 1 910.79 878.25 32.02 o 9 -1 1 15036.60 15205.44 285.48 o 11 -1 1 3811.24 3708.68 88.88 o 13 -1 1 1785.02 1809.27 52.49 o 15 -1 1 2494.94 2772.11 70.74 o 17 -1 1 1240.56 1383.29 60.84 o 19 -1 1 102.92 105.82 38.93 o 21 -1 1 1354.47 1416.38 72.96 o 23 -1 1 1012.40 1161.56 94.25 o 25 -1 1 469.86 401.95 72.55 o -24 0 1 106.11 72.82 53.15 o -20 0 1 1918.52 2143.32 97.24 o -18 0 1 3541.77 3688.69 92.98 o -14 0 1 1613.04 1842.05 55.54 o -12 0 1 4715.05 5544.47 214.75 o -10 0 1 810.42 996.56 37.24 o -8 0 1 393.60 469.95 25.15 o -6 0 1 131514.73 116197.79 3616.20 o -4 0 1 17.83 28.17 8.90 o 4 0 1 316.91 279.76 15.15 o 6 0 1 2246.22 1930.87 53.19 o 8 0 1 23.57 78.07 16.30 o 10 0 1 150.69 191.83 21.20 o 12 0 1 50.99 60.29 22.50 o 14 0 1 948.93 1013.48 48.71 o 16 0 1 1096.00 1124.84 44.99 o 18 0 1 2364.18 2383.14 96.34 o 20 0 1 1569.31 1676.57 78.20 o 22 0 1 1875.74 2039.09 89.95 o 26 0 1 87.12 89.18 73.01 o -25 1 1 131.37 130.74 62.17 o -23 1 1 917.68 1013.81 121.56 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-10 2 1 106.25 101.11 24.69 o -8 2 1 15053.26 13805.08 256.42 o -6 2 1 9627.54 8838.65 337.94 o -4 2 1 17338.20 14945.23 394.65 o -2 2 1 9240.72 7766.88 181.58 o 0 2 1 8955.59 8270.12 164.39 o 2 2 1 12362.57 10513.13 204.17 o 4 2 1 9882.66 8685.72 170.17 o 6 2 1 40238.37 37059.53 889.82 o 8 2 1 13070.30 12864.61 301.45 o 10 2 1 7540.37 7693.56 166.27 o 12 2 1 200.68 212.37 23.99 o 14 2 1 576.79 633.12 35.18 o 16 2 1 1313.30 1387.01 77.80 o 18 2 1 2102.95 2283.15 89.08 o 20 2 1 2494.61 2678.59 94.59 o 22 2 1 518.60 595.10 128.82 o 24 2 1 611.95 564.77 156.82 o 26 2 1 369.16 190.45 90.76 o -25 3 1 286.16 279.60 85.88 o -23 3 1 339.95 470.88 132.13 o -21 3 1 2468.64 2766.71 84.48 o -19 3 1 196.20 206.62 43.81 o -17 3 1 6074.85 6357.43 169.35 o -15 3 1 2899.62 3123.06 98.03 o -13 3 1 892.49 844.56 43.81 o -11 3 1 2078.80 2182.81 64.99 o -9 3 1 12444.00 11337.97 410.10 o -7 3 1 8644.42 8221.81 228.58 o -5 3 1 5213.48 5300.19 175.01 o -3 3 1 22824.06 21769.85 369.12 o -1 3 1 1580.22 1526.67 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