#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:54:21 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181895 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/95/2239521.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239521 _cell_angle_alpha 90.000 _cell_angle_beta 100.006 _cell_angle_gamma 90.000 _cell_length_a 26.3310 _cell_length_b 7.9632 _cell_length_c 12.7085 _exptl_crystal_F_000 2304.00 _reflns_d_resolution_high 0.5992 _cod_data_source_file wm5022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cs3ScSl6 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1223.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 25.75 33.12 95.36 o 4 0 0 17215.22 17173.87 756.82 o 6 0 0 252097.17 259052.45 10199.09 o 8 0 0 376030.66 390923.47 15362.38 o 10 0 0 1496131.88 1448732.62 56742.57 o 12 0 0 139694.11 138412.70 5133.81 o 14 0 0 12775.87 13632.26 868.10 o 16 0 0 2311.94 2831.25 243.63 o 18 0 0 345897.47 328970.66 6304.79 o 20 0 0 415701.78 417449.62 7976.33 o 22 0 0 14221.50 14646.12 420.36 o 24 0 0 13799.63 14462.06 414.22 o 26 0 0 7402.58 7621.71 305.47 o 28 0 0 100291.67 99339.78 2331.68 o 30 0 0 98929.43 100729.10 2380.74 o 32 0 0 26623.29 27705.63 970.20 o 34 0 0 1157.93 1763.82 413.35 o 36 0 0 25374.55 23806.61 1291.69 o 38 0 0 58344.87 53568.53 2403.59 o 40 0 0 23588.60 20440.19 1191.44 o 42 0 0 2582.46 2576.43 522.20 o 1 1 0 583.97 621.28 35.40 o 3 1 0 1096.23 1218.80 66.53 o 5 1 0 4680.75 4616.62 219.64 o 7 1 0 7597.97 8208.54 316.09 o 9 1 0 174.69 130.91 106.10 o 11 1 0 7285.84 7710.83 275.08 o 13 1 0 4122.46 4208.45 179.03 o 15 1 0 17.87 170.21 97.70 o 17 1 0 10391.86 10513.70 363.26 o 19 1 0 11.89 95.13 82.78 o 21 1 0 1296.55 1559.89 102.84 o 23 1 0 1724.34 1900.05 103.42 o 25 1 0 906.75 1025.75 109.14 o 27 1 0 6300.58 6541.44 205.66 o 29 1 0 7.73 5.43 156.41 o 31 1 0 7598.30 7957.48 387.13 o 33 1 0 4453.33 4596.49 405.76 o 35 1 0 35.76 62.76 191.53 o 37 1 0 13848.87 12908.56 634.38 o 39 1 0 4279.87 3841.51 400.48 o 41 1 0 849.85 1363.99 305.37 o 43 1 0 8137.18 7500.53 588.44 o 0 2 0 603270.62 588451.06 13605.38 o 2 2 0 15981.54 15271.00 505.86 o 4 2 0 15695.74 15925.99 486.20 o 6 2 0 60020.94 60294.43 1724.29 o 8 2 0 265.42 457.43 98.59 o 10 2 0 430589.19 427559.38 9700.52 o 12 2 0 33415.79 35566.96 1075.13 o 14 2 0 20715.80 20437.83 651.82 o 16 2 0 51193.89 50679.30 1465.42 o 18 2 0 107264.27 105450.40 2472.36 o 20 2 0 182024.72 178539.36 2906.62 o 22 2 0 33788.48 33949.62 697.09 o 24 2 0 26153.67 26448.83 426.55 o 26 2 0 8601.97 9445.09 235.97 o 28 2 0 54417.70 55127.74 1074.99 o 30 2 0 4844.60 5977.90 420.45 o 32 2 0 6047.91 6929.27 304.56 o 34 2 0 7895.94 8243.38 406.68 o 36 2 0 6632.00 6583.66 464.44 o 38 2 0 12109.62 13298.15 1334.43 o 40 2 0 4207.53 3934.43 342.95 o 42 2 0 930.39 1369.34 591.46 o 1 3 0 56.67 65.42 41.84 o 3 3 0 2987.98 2700.54 192.57 o 5 3 0 7340.31 7477.29 273.66 o 7 3 0 1795.25 1821.55 84.47 o 9 3 0 853.38 1021.78 119.23 o 11 3 0 36029.00 36152.60 942.18 o 13 3 0 24.90 156.82 93.29 o 15 3 0 19013.49 18511.48 476.77 o 17 3 0 53145.31 53354.47 814.76 o 19 3 0 1211.75 1527.06 116.46 o 21 3 0 54946.10 53160.10 865.32 o 23 3 0 36429.54 35994.74 630.46 o 25 3 0 8175.71 8283.68 243.62 o 27 3 0 59799.27 59805.14 916.73 o 29 3 0 21467.12 21082.72 517.86 o 31 3 0 23637.84 22965.55 566.57 o 33 3 0 34994.91 35773.62 834.24 o 35 3 0 4211.25 4314.84 297.57 o 37 3 0 26822.90 27354.09 837.88 o 39 3 0 20276.55 21047.74 720.83 o 41 3 0 595.22 698.37 488.80 o 0 4 0 227379.19 231455.03 9791.19 o 2 4 0 153011.84 149493.73 2474.99 o 4 4 0 16302.85 16317.62 415.88 o 6 4 0 7851.69 8405.03 268.95 o 8 4 0 137874.16 132357.80 2752.49 o 10 4 0 83525.38 78441.88 1901.51 o 12 4 0 55209.18 54548.58 1378.99 o 14 4 0 122.65 414.48 102.36 o 16 4 0 44916.69 43272.07 740.24 o 18 4 0 98968.96 93914.78 1486.71 o 20 4 0 65206.33 63654.77 1045.22 o 22 4 0 41527.50 41837.41 740.02 o 24 4 0 376.16 197.83 130.35 o 26 4 0 12465.38 12504.91 366.70 o 28 4 0 35930.60 34984.69 794.15 o 30 4 0 17617.14 17697.84 534.59 o 32 4 0 3276.32 3517.23 220.55 o 34 4 0 2441.43 2321.72 221.36 o 36 4 0 15120.00 16049.67 564.86 o 38 4 0 22743.97 23430.80 734.55 o 40 4 0 6270.59 6297.48 412.81 o 1 5 0 28681.09 27804.46 465.97 o 3 5 0 1298.66 1474.98 111.81 o 5 5 0 14272.77 14247.80 440.54 o 7 5 0 12686.37 12546.22 318.12 o 9 5 0 34547.30 35333.40 794.86 o 11 5 0 16491.29 16323.01 372.02 o 13 5 0 1355.98 1534.66 135.88 o 15 5 0 4825.21 4890.82 213.38 o 17 5 0 102483.09 100408.73 1730.45 o 19 5 0 13087.08 13010.05 387.81 o 21 5 0 17801.88 17688.20 372.65 o 23 5 0 26034.35 26277.67 534.40 o 25 5 0 506.60 644.64 150.25 o 27 5 0 71373.48 71691.09 1422.50 o 29 5 0 3060.47 3651.48 267.86 o 31 5 0 18153.42 17406.43 520.69 o 33 5 0 16963.71 17231.58 526.98 o 35 5 0 9902.29 10403.78 542.38 o 37 5 0 47755.07 44782.24 1136.64 o 39 5 0 8609.77 8368.62 524.12 o 0 6 0 41.17 147.90 76.31 o 2 6 0 57238.70 56605.27 967.09 o 4 6 0 117413.23 117034.68 1791.53 o 6 6 0 138526.05 137937.33 1851.78 o 8 6 0 16923.16 17114.84 294.94 o 10 6 0 2071.22 2172.66 101.51 o 12 6 0 63254.21 62523.42 1025.99 o 14 6 0 32212.33 31933.03 586.02 o 16 6 0 159422.66 160969.44 2702.51 o 18 6 0 679.99 672.68 138.09 o 20 6 0 818.15 957.23 157.07 o 22 6 0 72906.38 70969.79 1197.81 o 24 6 0 887.48 833.20 163.45 o 26 6 0 59507.66 57334.04 1346.33 o 28 6 0 5848.19 6050.22 369.92 o 30 6 0 9332.77 9421.14 444.77 o 32 6 0 15222.57 15434.97 577.66 o 34 6 0 3691.86 4120.64 383.62 o 36 6 0 10833.91 10750.93 577.99 o 38 6 0 119.18 106.26 260.84 o 1 7 0 110.50 -34.97 77.85 o 3 7 0 183.82 313.80 76.31 o 5 7 0 2393.05 2574.78 121.45 o 7 7 0 4216.43 4626.60 170.08 o 9 7 0 2065.29 2300.08 169.77 o 11 7 0 10853.09 11340.47 272.60 o 13 7 0 4799.67 4873.88 231.65 o 15 7 0 427.40 199.96 125.81 o 17 7 0 820.30 789.23 150.83 o 19 7 0 628.08 513.24 183.38 o 21 7 0 6181.79 6504.74 289.93 o 23 7 0 467.45 414.86 163.04 o 25 7 0 6228.06 5973.96 384.61 o 27 7 0 701.00 1058.33 232.93 o 29 7 0 2115.24 2513.14 584.70 o 31 7 0 14434.22 16087.22 1231.23 o 33 7 0 1055.08 1063.55 275.26 o 35 7 0 3.21 -93.00 238.63 o 0 8 0 44451.66 44012.45 1143.41 o 2 8 0 61893.09 61525.34 1085.60 o 4 8 0 147971.28 149479.47 2303.30 o 6 8 0 279497.91 278424.25 4136.52 o 8 8 0 1171.62 1672.44 156.70 o 10 8 0 4265.65 4880.16 196.10 o 12 8 0 101505.20 101591.47 1592.77 o 14 8 0 10018.94 10478.73 278.44 o 16 8 0 129674.51 130345.46 2463.99 o 18 8 0 9095.32 8985.29 364.57 o 20 8 0 8394.88 8698.93 365.58 o 22 8 0 32661.04 31198.99 696.45 o 24 8 0 756.35 1102.24 188.25 o 26 8 0 42964.05 40513.96 1054.14 o 28 8 0 3102.81 3107.33 309.08 o 30 8 0 7874.56 8132.36 457.36 o 32 8 0 9267.73 9899.34 756.05 o 34 8 0 33.55 -229.78 229.78 o 1 9 0 24278.40 24444.27 532.99 o 3 9 0 1451.14 1718.74 247.13 o 5 9 0 12.43 4545.47 356.10 o 7 9 0 15.42 962.32 315.78 o 9 9 0 11155.02 11822.95 438.74 o 11 9 0 8285.27 9020.05 445.01 o 13 9 0 4390.23 4418.96 219.74 o 15 9 0 5395.36 6957.06 549.18 o 17 9 0 3887.27 3543.61 329.58 o 19 9 0 20279.48 20082.36 577.72 o 21 9 0 7466.57 7954.00 338.43 o 23 9 0 1493.85 1620.07 209.00 o 25 9 0 1936.34 1824.23 267.55 o 27 9 0 236.75 430.89 246.08 o 29 9 0 3736.90 3293.88 360.64 o 31 9 0 729.93 390.39 260.04 o 0 10 0 2032.12 2203.46 511.98 o 2 10 0 11845.97 11375.21 361.58 o 4 10 0 22992.07 22989.46 560.70 o 6 10 0 35101.91 35130.80 768.81 o 8 10 0 10379.19 10114.40 382.79 o 10 10 0 4005.23 4343.99 253.52 o 12 10 0 32137.79 31779.32 687.61 o 14 10 0 11052.32 11266.27 348.90 o 16 10 0 45955.60 46048.08 985.46 o 18 10 0 1007.83 940.27 232.06 o 20 10 0 44.94 -4.78 178.75 o 22 10 0 33202.84 34413.16 775.42 o 24 10 0 1950.62 1774.03 267.23 o 26 10 0 12492.33 12099.14 586.92 o 28 10 0 2264.69 1888.04 363.14 o 1 11 0 255.21 245.69 169.37 o 3 11 0 1080.23 1164.33 198.65 o 5 11 0 50.84 -44.72 154.65 o 7 11 0 4825.29 5044.58 309.47 o 9 11 0 2368.36 2401.19 265.83 o 11 11 0 73.83 184.73 173.87 o 13 11 0 3776.49 3936.60 261.19 o 15 11 0 6614.31 6188.90 345.73 o 17 11 0 5713.98 6298.12 405.72 o 19 11 0 178.94 118.21 189.93 o 21 11 0 9874.56 9690.20 997.17 o 23 11 0 8158.55 8514.95 457.21 o 0 12 0 1771.88 2050.46 332.87 o 2 12 0 3876.99 3801.91 277.48 o 4 12 0 37.36 133.37 172.91 o 6 12 0 1722.88 2002.13 266.50 o 8 12 0 2190.73 1925.02 241.71 o 10 12 0 9661.70 9026.55 410.27 o 12 12 0 3897.04 3663.94 292.16 o 14 12 0 167.67 265.33 181.68 o 16 12 0 226.65 490.72 208.23 o 18 12 0 2464.57 2161.06 414.42 o 1 13 0 632.49 748.83 275.06 o 3 13 0 4685.71 4828.10 366.05 o 5 13 0 2210.09 2459.16 290.75 o 7 13 0 6.18 -283.00 283.00 o -43 1 1 10047.01 9428.77 1511.83 o -41 1 1 7124.32 6775.08 535.47 o -39 1 1 6983.20 6855.52 500.01 o -37 1 1 26864.76 25849.89 1184.70 o -35 1 1 31223.17 28351.03 1008.17 o -33 1 1 606.25 679.97 196.42 o -31 1 1 52002.15 53281.48 1225.96 o -29 1 1 1548.33 1759.67 171.90 o -27 1 1 11087.48 11618.25 315.16 o -25 1 1 19722.18 21055.64 605.77 o -23 1 1 1351.02 1560.26 123.82 o -21 1 1 25448.73 27242.15 725.37 o -19 1 1 6612.64 7150.40 222.82 o -17 1 1 10134.67 10840.12 393.98 o -15 1 1 145627.62 149759.80 3491.19 o -13 1 1 34563.81 35365.88 914.40 o -11 1 1 39247.77 38994.69 1266.20 o -9 1 1 2309.48 2650.35 164.25 o -7 1 1 3941.39 3765.66 224.68 o -5 1 1 237561.14 224710.58 6189.74 o -3 1 1 3015.57 1463.40 112.09 o -1 1 1 1129.85 1430.00 57.05 o 1 1 1 87.44 -34.69 34.69 o 3 1 1 62.18 173.51 72.27 o 5 1 1 636868.38 617155.50 17089.20 o 7 1 1 4504.88 4377.74 223.67 o 9 1 1 219.12 207.31 196.71 o 11 1 1 139571.50 156938.08 6262.48 o 13 1 1 462.40 547.39 120.82 o 15 1 1 349257.38 373688.09 13139.64 o 17 1 1 71262.38 77096.45 1369.18 o 19 1 1 480.63 750.09 106.91 o 21 1 1 92414.57 94724.20 1356.67 o 23 1 1 84817.01 86512.55 1182.32 o 25 1 1 144302.72 145260.73 1917.45 o 27 1 1 52967.94 52742.32 767.87 o 29 1 1 53770.61 52795.64 834.49 o 31 1 1 41510.41 41541.09 870.57 o 33 1 1 57044.32 56902.57 1256.71 o 35 1 1 7895.00 8064.20 408.80 o 37 1 1 30588.58 30873.78 1494.01 o 39 1 1 39026.27 34933.94 1361.38 o 41 1 1 258.68 131.63 265.27 o -42 2 1 21.96 95.90 256.01 o -40 2 1 5167.68 4437.12 415.83 o -38 2 1 18188.29 17623.80 632.19 o -36 2 1 4294.82 4263.09 329.75 o -34 2 1 14248.62 13555.65 564.30 o -32 2 1 12839.97 13346.08 591.74 o -30 2 1 6017.58 5910.06 295.70 o -28 2 1 52678.78 53170.03 968.70 o -26 2 1 66892.01 65222.34 1064.13 o -24 2 1 15563.31 15649.77 319.54 o -22 2 1 54908.95 55884.65 848.67 o -20 2 1 6439.43 6829.59 171.53 o -18 2 1 77326.41 77549.57 1453.46 o -16 2 1 213785.62 207549.25 4803.75 o -14 2 1 4172.35 4290.22 222.52 o -12 2 1 108141.07 110800.55 2595.67 o -10 2 1 52807.88 54314.70 1308.41 o -8 2 1 16324.06 16235.77 395.84 o -6 2 1 493136.56 444265.00 18940.75 o -4 2 1 94224.25 90460.23 1861.79 o -2 2 1 30062.61 28300.93 459.99 o 0 2 1 148122.77 139815.73 2570.09 o 2 2 1 11216.87 10824.07 357.36 o 4 2 1 235193.47 226733.67 10735.12 o 6 2 1 220842.31 216030.75 4991.98 o 8 2 1 3077.21 3561.42 168.83 o 10 2 1 16336.28 16061.98 962.22 o 12 2 1 43258.04 44678.82 1110.57 o 14 2 1 28279.37 29079.45 773.95 o 16 2 1 41567.45 42168.40 818.13 o 18 2 1 11454.40 11849.98 307.38 o 20 2 1 131.72 191.52 77.08 o 22 2 1 1297.82 1417.95 97.32 o 24 2 1 4191.18 4368.66 162.39 o 26 2 1 11158.09 11270.57 284.90 o 28 2 1 21.72 107.87 105.80 o 30 2 1 898.53 917.82 157.65 o 32 2 1 152.03 82.01 148.51 o 34 2 1 4102.97 4318.90 290.83 o 36 2 1 3352.82 3462.07 311.91 o 38 2 1 169.61 -220.93 232.00 o 40 2 1 256.82 58.07 213.10 o 42 2 1 542.11 360.19 280.99 o -41 3 1 1169.65 1643.41 384.97 o -39 3 1 1637.70 2104.09 281.05 o -37 3 1 2419.98 2348.17 280.05 o -35 3 1 18510.83 18223.38 563.57 o -33 3 1 570.96 433.34 321.27 o -31 3 1 15395.90 15018.84 549.43 o -29 3 1 15123.05 15920.99 400.55 o -27 3 1 8667.75 8583.10 258.81 o -25 3 1 4050.46 3967.77 181.26 o -23 3 1 110.74 212.22 82.17 o -21 3 1 50724.05 50256.18 826.24 o -19 3 1 2252.47 2435.41 151.95 o -17 3 1 12712.82 12650.38 282.14 o -15 3 1 6294.51 6877.06 246.96 o -13 3 1 108715.52 107423.94 1991.21 o -11 3 1 46129.18 48071.96 933.99 o -9 3 1 186.01 32.45 147.85 o -7 3 1 46070.03 47327.79 883.23 o -5 3 1 87081.67 85927.43 2060.64 o -3 3 1 67354.51 67531.14 2552.93 o -1 3 1 4537.88 4723.69 120.10 o 1 3 1 44981.33 45694.42 1119.24 o 3 3 1 1063.17 1153.76 133.05 o 5 3 1 275359.34 261922.45 12338.15 o 7 3 1 9194.44 9674.65 294.51 o 9 3 1 44214.77 44789.00 1516.13 o 11 3 1 75106.95 76800.81 1591.09 o 13 3 1 10831.15 10782.07 314.09 o 15 3 1 53971.20 53643.91 1568.91 o 17 3 1 1079.98 1266.68 105.66 o 19 3 1 19788.17 19062.79 358.99 o 21 3 1 7728.61 7668.22 198.39 o 23 3 1 15880.36 16363.62 326.87 o 25 3 1 51269.09 50856.69 855.47 o 27 3 1 4521.05 4651.26 221.98 o 29 3 1 19745.35 19392.26 435.09 o 31 3 1 13961.85 15199.45 587.97 o 33 3 1 8231.96 8746.90 336.78 o 35 3 1 11751.48 12534.81 442.81 o 37 3 1 234.30 -249.23 249.23 o 39 3 1 10909.33 12380.90 1405.20 o 41 3 1 338.69 529.96 237.79 o -40 4 1 2955.90 2894.93 336.24 o -38 4 1 45543.16 45350.34 1683.40 o -36 4 1 239.06 459.35 192.30 o -34 4 1 16154.79 16651.07 479.80 o -32 4 1 55425.92 56128.64 1133.41 o -30 4 1 284.70 461.09 143.74 o -28 4 1 80769.09 77818.84 1359.65 o -26 4 1 36735.22 36411.06 739.87 o -24 4 1 19139.03 18945.42 455.48 o -22 4 1 110855.03 107426.37 1822.90 o -20 4 1 63510.74 60855.70 1098.13 o -18 4 1 138400.39 136896.77 2189.79 o -16 4 1 130366.45 129918.55 2182.13 o -14 4 1 4481.91 4357.01 186.01 o -12 4 1 182521.06 180141.28 4202.95 o -10 4 1 240044.30 235316.83 4786.44 o -8 4 1 23323.67 22924.01 560.09 o -6 4 1 254270.94 249467.89 5048.73 o -4 4 1 48239.80 46213.73 1496.73 o -2 4 1 26129.10 25204.79 420.13 o 0 4 1 398320.53 375184.72 5412.52 o 2 4 1 385.47 519.60 76.24 o 4 4 1 95516.93 94779.21 1699.29 o 6 4 1 93445.11 94759.38 2242.44 o 8 4 1 2603.00 3039.23 204.22 o 10 4 1 194889.25 190039.64 3803.06 o 12 4 1 28077.38 28423.39 981.16 o 14 4 1 45267.21 45084.75 1007.04 o 16 4 1 45033.96 43641.75 694.49 o 18 4 1 28007.59 27318.85 591.03 o 20 4 1 72489.62 70955.73 1154.14 o 22 4 1 24915.98 24004.05 484.28 o 24 4 1 1765.50 2065.63 162.54 o 26 4 1 5044.98 5044.30 252.09 o 28 4 1 18396.51 17911.58 504.81 o 30 4 1 32.89 156.55 112.35 o 32 4 1 1062.93 1297.11 169.01 o 34 4 1 158.28 195.95 165.42 o 36 4 1 9923.53 9819.92 381.91 o 38 4 1 27.09 -188.02 188.02 o 40 4 1 532.60 13.43 226.27 o -39 5 1 2253.36 2112.16 330.10 o -37 5 1 2768.19 2652.75 290.67 o -35 5 1 3120.21 2650.89 328.46 o -33 5 1 24919.33 24619.75 721.07 o -31 5 1 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