#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020444.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_2020444 _cell_angle_alpha 90.000 _cell_angle_beta 119.483 _cell_angle_gamma 90.000 _cell_length_a 19.4354 _cell_length_b 16.7556 _cell_length_c 15.3266 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.6992 _cod_data_source_file cu3096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Quest14mz012_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 839.84 _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 6 0 0 42.39 -31.07 31.07 o 8 0 0 4175.53 4747.60 92.24 o 10 0 0 26337.44 28035.24 449.89 o 12 0 0 41743.79 42126.89 365.79 o 14 0 0 27.07 -12.99 51.27 o 16 0 0 1609.68 1666.98 148.82 o 18 0 0 11307.24 11465.38 343.42 o 20 0 0 6.42 20.01 123.16 o 22 0 0 662.22 626.37 175.23 o 3 1 0 4708.39 4690.56 67.00 o 5 1 0 738.11 588.60 51.26 o 7 1 0 12107.38 11551.53 217.87 o 9 1 0 1126.14 1403.95 93.43 o 11 1 0 9968.14 10715.93 133.25 o 13 1 0 708.02 697.69 100.11 o 15 1 0 212.64 182.68 48.87 o 17 1 0 383.09 347.30 67.92 o 19 1 0 200.37 123.44 78.04 o 21 1 0 3.47 185.19 100.83 o 0 2 0 97847.28 93878.47 1008.13 o 2 2 0 4135.67 4347.33 40.52 o 4 2 0 28638.00 29812.80 246.99 o 6 2 0 13594.61 13216.03 272.34 o 8 2 0 30427.11 28919.13 419.70 o 10 2 0 5575.60 5015.54 192.67 o 12 2 0 171.08 96.34 29.19 o 14 2 0 896.11 979.99 101.27 o 16 2 0 39.77 72.80 45.50 o 18 2 0 13.71 -6.43 55.96 o 20 2 0 1131.54 1172.61 106.85 o 22 2 0 3881.08 4730.11 317.74 o 1 3 0 9.89 -8.05 8.05 o 3 3 0 9165.93 9602.79 74.10 o 5 3 0 41954.64 44998.41 217.98 o 7 3 0 1243.69 1035.11 25.02 o 9 3 0 1799.04 1682.03 64.36 o 11 3 0 9767.20 9823.80 96.99 o 13 3 0 1224.58 1138.52 70.70 o 15 3 0 14791.54 14766.26 342.11 o 17 3 0 881.06 737.75 114.62 o 19 3 0 104.40 58.82 104.47 o 21 3 0 263.65 45.11 138.13 o 0 4 0 133.04 58.74 17.79 o 2 4 0 13512.18 13322.96 98.25 o 4 4 0 12439.57 11836.07 98.72 o 6 4 0 3574.67 3653.03 78.03 o 8 4 0 2428.45 2544.48 53.08 o 10 4 0 2727.52 2621.93 64.49 o 12 4 0 1372.69 1232.30 62.15 o 14 4 0 3805.63 3755.79 239.12 o 16 4 0 8819.90 8794.41 177.34 o 18 4 0 194.54 187.67 106.29 o 20 4 0 471.31 496.02 99.78 o 22 4 0 192.39 -57.30 182.90 o 1 5 0 6583.69 6544.52 79.39 o 3 5 0 9877.07 10117.38 95.05 o 5 5 0 28935.16 30798.04 235.79 o 7 5 0 1459.84 1301.42 49.99 o 9 5 0 8707.65 8842.62 106.96 o 11 5 0 5309.12 5111.70 101.78 o 13 5 0 3697.93 3589.94 91.45 o 15 5 0 368.70 238.88 53.01 o 17 5 0 1503.38 1324.21 97.49 o 19 5 0 2797.72 2866.72 215.00 o 21 5 0 24.88 -57.11 116.35 o 23 5 0 1770.32 1823.11 350.06 o 0 6 0 60370.29 64875.98 433.53 o 2 6 0 32537.62 30586.61 184.59 o 4 6 0 320.25 252.76 25.04 o 6 6 0 3846.28 3567.22 101.14 o 8 6 0 16.26 48.93 24.82 o 10 6 0 10354.79 9423.33 121.56 o 12 6 0 3988.26 3924.86 104.21 o 14 6 0 28259.71 29663.85 338.73 o 16 6 0 3555.11 3307.26 159.80 o 18 6 0 321.32 279.69 142.85 o 20 6 0 659.09 743.72 211.15 o 22 6 0 688.38 442.50 207.17 o 1 7 0 239.52 147.51 21.46 o 3 7 0 266.45 174.58 22.88 o 5 7 0 49520.11 53194.27 310.32 o 7 7 0 4195.29 3850.64 98.68 o 9 7 0 4449.96 4349.66 115.66 o 11 7 0 14.97 21.68 27.81 o 13 7 0 1015.69 1113.57 79.58 o 15 7 0 1073.86 982.11 97.06 o 17 7 0 3034.22 2798.75 153.40 o 19 7 0 463.19 433.19 93.20 o 21 7 0 1631.75 1657.03 152.85 o 23 7 0 745.05 180.41 255.90 o 0 8 0 9158.95 8275.02 160.48 o 2 8 0 25444.56 27928.88 205.55 o 4 8 0 162.56 248.13 28.30 o 6 8 0 25917.89 26874.87 195.13 o 8 8 0 3685.94 3372.92 102.77 o 10 8 0 772.49 641.21 61.23 o 12 8 0 9992.79 10147.28 254.24 o 14 8 0 4893.93 4730.60 192.20 o 16 8 0 3343.32 3400.02 167.50 o 18 8 0 959.86 1211.37 119.55 o 20 8 0 982.81 902.59 139.67 o 22 8 0 716.58 -66.39 242.71 o 1 9 0 11953.34 11665.59 143.48 o 3 9 0 7810.14 7467.45 114.32 o 5 9 0 5385.22 5609.03 103.12 o 7 9 0 585.61 598.34 41.23 o 9 9 0 4463.31 4346.88 122.53 o 11 9 0 1343.48 1321.49 95.33 o 13 9 0 2804.60 2824.85 88.68 o 15 9 0 528.65 457.25 78.92 o 17 9 0 3935.73 3848.07 201.98 o 19 9 0 27.23 -15.08 110.26 o 21 9 0 92.26 -72.83 406.58 o 0 10 0 28275.85 27673.69 327.94 o 2 10 0 1630.14 1582.73 62.02 o 4 10 0 11.63 -1.74 26.25 o 6 10 0 1790.22 1574.96 67.00 o 8 10 0 1780.85 1901.56 72.28 o 10 10 0 1024.57 1032.93 91.30 o 12 10 0 5980.84 5955.00 176.10 o 14 10 0 10067.82 10324.62 230.66 o 16 10 0 105.22 70.69 102.45 o 18 10 0 1727.27 1653.11 195.21 o 20 10 0 100.74 346.57 142.40 o 1 11 0 728.16 691.80 51.43 o 3 11 0 18849.27 18749.02 200.34 o 5 11 0 5320.98 5166.50 115.62 o 7 11 0 7753.47 7817.06 130.16 o 9 11 0 13332.13 12936.43 261.83 o 11 11 0 3819.49 3979.98 254.40 o 13 11 0 124.05 38.37 77.47 o 15 11 0 2408.16 2427.43 158.57 o 17 11 0 1701.34 1536.56 158.66 o 19 11 0 611.67 452.50 261.06 o 21 11 0 1206.44 823.13 300.12 o 0 12 0 7702.73 8017.21 200.64 o 2 12 0 256.84 276.29 43.23 o 4 12 0 4200.77 3978.26 115.26 o 6 12 0 514.48 609.70 58.82 o 8 12 0 8606.37 8681.95 144.45 o 10 12 0 2245.91 2380.55 137.18 o 12 12 0 480.70 312.96 137.70 o 14 12 0 0.47 -32.07 112.75 o 16 12 0 9.75 -18.16 162.18 o 18 12 0 251.92 133.61 611.28 o 20 12 0 8.10 -139.46 247.64 o 1 13 0 5029.37 4654.60 117.58 o 3 13 0 3605.83 3656.55 105.87 o 5 13 0 222.93 217.24 50.15 o 7 13 0 2373.76 2462.27 99.48 o 9 13 0 4543.30 4183.38 94.30 o 11 13 0 3180.73 3371.48 177.26 o 13 13 0 739.83 837.19 170.53 o 15 13 0 3401.96 3154.75 193.09 o 17 13 0 112.19 175.44 339.94 o 19 13 0 2284.49 2503.57 282.12 o 0 14 0 94.28 118.83 94.34 o 2 14 0 2127.55 2322.87 101.43 o 4 14 0 1812.78 1768.31 95.90 o 6 14 0 101.45 23.54 53.20 o 8 14 0 65.25 99.32 60.76 o 10 14 0 2473.59 2723.70 297.15 o 12 14 0 3040.86 3059.09 192.08 o 14 14 0 24.87 90.53 191.02 o 16 14 0 12.76 -12.84 253.78 o 18 14 0 215.93 274.29 222.38 o 1 15 0 6922.47 6973.73 153.48 o 3 15 0 506.15 504.54 60.91 o 5 15 0 3368.10 3483.58 128.19 o 7 15 0 4195.91 4153.95 136.64 o 9 15 0 32.74 50.35 54.50 o 11 15 0 1986.21 2201.55 216.32 o 13 15 0 1144.23 1203.97 149.31 o 15 15 0 128.26 261.61 163.22 o 17 15 0 2740.35 2978.07 310.61 o 0 16 0 1636.39 1736.39 132.47 o 2 16 0 777.94 935.65 76.78 o 4 16 0 852.05 982.22 86.02 o 6 16 0 96.86 120.15 68.62 o 8 16 0 1796.78 2271.64 116.92 o 10 16 0 1568.71 1737.52 159.20 o 12 16 0 510.23 356.98 151.36 o 14 16 0 8.70 -23.74 167.89 o 16 16 0 216.84 930.16 362.79 o 1 17 0 69.94 163.46 70.67 o 3 17 0 1263.57 1301.93 108.17 o 5 17 0 1736.91 1741.13 121.82 o 7 17 0 708.18 768.53 98.00 o 9 17 0 8332.53 7812.55 368.98 o 11 17 0 6.61 -202.80 202.80 o 13 17 0 856.36 964.32 198.56 o 15 17 0 590.57 655.85 248.56 o 17 17 0 873.58 939.82 353.50 o 0 18 0 1218.70 1331.16 144.82 o 2 18 0 7579.81 7467.13 255.24 o 4 18 0 742.63 1020.57 110.74 o 6 18 0 3593.52 3850.00 165.63 o 8 18 0 145.01 270.45 96.65 o 10 18 0 3471.78 3950.16 379.29 o 12 18 0 1022.21 1451.89 204.35 o 14 18 0 6031.99 7267.76 444.35 o 1 19 0 1642.52 1771.50 123.46 o 3 19 0 107.78 16.53 106.31 o 5 19 0 1535.14 1852.79 170.85 o 7 19 0 62.34 111.29 135.60 o 9 19 0 674.97 787.24 118.13 o 11 19 0 4.05 228.33 229.47 o 13 19 0 3773.17 4829.23 485.21 o 0 20 0 15.31 77.91 207.18 o 2 20 0 165.41 -47.18 121.68 o 4 20 0 1036.55 1230.36 156.16 o 6 20 0 12331.90 12854.96 431.39 o 8 20 0 215.02 155.32 154.13 o 10 20 0 1003.56 1399.98 246.85 o 12 20 0 1031.17 1246.97 292.26 o 1 21 0 443.24 220.75 214.36 o 3 21 0 2167.96 2046.81 212.15 o 5 21 0 1135.19 1366.95 190.99 o 7 21 0 402.44 799.56 183.01 o 9 21 0 2724.83 2124.37 365.96 o 11 21 0 634.56 1128.28 408.91 o 0 22 0 2289.68 2620.16 396.45 o 2 22 0 3974.83 3630.49 354.54 o 4 22 0 455.56 475.19 183.33 o 6 22 0 173.48 -253.81 253.81 o 8 22 0 113.16 277.76 585.34 o 1 23 0 1157.97 1002.39 328.14 o 3 23 0 377.28 -103.24 470.66 o 5 23 0 635.61 -22.14 287.27 o -23 1 1 62.01 122.80 183.63 o -21 1 1 1498.04 1353.18 141.46 o -19 1 1 49.31 80.44 75.89 o -17 1 1 7113.68 6741.40 160.48 o -15 1 1 1967.27 2013.05 89.46 o -13 1 1 14764.48 14408.90 189.46 o -11 1 1 200.10 205.64 33.94 o -9 1 1 3841.93 3338.26 140.43 o -7 1 1 21186.30 21986.18 277.06 o -5 1 1 2457.92 2057.76 35.32 o -3 1 1 132617.25 132681.69 1376.08 o 1 1 1 169.59 166.57 10.51 o 3 1 1 19339.43 20106.62 266.38 o 5 1 1 38926.68 38473.53 322.21 o 7 1 1 18078.11 18755.67 387.88 o 9 1 1 14195.90 13955.46 365.35 o 11 1 1 6953.28 7345.17 171.68 o 13 1 1 810.89 719.70 52.75 o 15 1 1 304.71 282.72 47.03 o 17 1 1 3686.43 3443.29 191.84 o 19 1 1 39.92 -15.42 122.76 o 21 1 1 3525.77 3331.60 174.52 o -22 2 1 16.67 293.69 232.96 o -20 2 1 831.44 803.20 187.46 o -18 2 1 906.08 945.21 89.00 o -16 2 1 381.93 398.73 53.66 o -14 2 1 11.40 10.90 34.89 o -12 2 1 1509.74 1495.26 134.97 o -10 2 1 14538.02 14249.09 325.66 o -8 2 1 3395.60 3004.47 79.25 o -6 2 1 53202.49 55668.63 245.07 o -4 2 1 95.53 10.37 9.72 o -2 2 1 12708.87 12967.06 109.48 o 0 2 1 978.33 819.84 27.79 o 2 2 1 26868.10 28906.67 138.07 o 4 2 1 48134.57 52442.90 338.30 o 6 2 1 6654.13 6504.49 130.76 o 8 2 1 16935.55 17577.18 331.35 o 10 2 1 2447.30 2355.85 112.35 o 12 2 1 7912.61 7815.87 203.37 o 14 2 1 487.63 518.34 49.69 o 16 2 1 88.76 167.77 75.97 o 18 2 1 192.44 241.53 59.23 o 20 2 1 33.47 -32.76 77.36 o 22 2 1 739.24 625.41 216.06 o -23 3 1 2660.85 3923.65 412.31 o -21 3 1 847.43 967.54 114.45 o -19 3 1 1454.84 1418.51 113.61 o -17 3 1 3636.52 3549.79 131.17 o -15 3 1 21.84 -16.96 75.61 o -13 3 1 223.54 258.65 50.56 o -11 3 1 8068.89 7771.53 277.21 o -9 3 1 4904.51 5210.79 213.56 o -7 3 1 7242.84 7411.90 116.33 o -5 3 1 94824.05 98936.17 863.44 o -3 3 1 12017.40 12211.22 98.22 o -1 3 1 426.42 306.99 18.72 o 1 3 1 5887.48 5422.30 66.50 o 3 3 1 3461.07 3352.45 57.27 o 5 3 1 685.55 444.52 50.00 o 7 3 1 23495.75 22571.68 218.91 o 9 3 1 7983.56 7581.60 256.03 o 11 3 1 7892.34 8039.62 219.13 o 13 3 1 13463.89 13661.11 298.86 o 15 3 1 440.49 420.38 43.72 o 17 3 1 1463.04 1292.98 115.70 o 19 3 1 1920.44 1898.33 116.08 o 21 3 1 480.58 227.30 140.95 o -22 4 1 314.24 293.25 103.82 o -20 4 1 3021.96 2728.20 155.55 o -18 4 1 699.29 471.30 81.30 o -16 4 1 3494.45 3429.77 248.64 o -14 4 1 5331.81 5505.28 159.69 o -12 4 1 13469.47 13916.96 229.54 o -10 4 1 10444.79 9467.22 142.22 o -8 4 1 3378.13 3356.99 67.79 o -6 4 1 578.80 406.30 33.47 o -4 4 1 3.61 -12.14 12.14 o -2 4 1 3066.56 2978.58 53.69 o 0 4 1 2341.65 2197.22 43.16 o 2 4 1 84233.52 88696.71 283.27 o 4 4 1 134.70 36.72 19.24 o 6 4 1 48.25 135.24 19.05 o 8 4 1 149.42 137.25 14.62 o 10 4 1 1781.25 1422.89 36.43 o 12 4 1 2061.04 2066.99 93.42 o 14 4 1 5918.89 5987.11 126.50 o 16 4 1 4158.94 4092.21 164.68 o 18 4 1 1554.30 1515.47 136.90 o 20 4 1 3590.89 3633.88 220.49 o 22 4 1 426.24 253.59 258.33 o -23 5 1 1080.27 1670.96 216.63 o -21 5 1 898.10 621.42 107.38 o -19 5 1 1897.38 1688.33 118.65 o -17 5 1 235.07 377.76 93.06 o -15 5 1 70.96 24.31 52.90 o -13 5 1 2117.00 2103.76 112.19 o -11 5 1 15716.67 15931.16 207.21 o -9 5 1 2433.42 2267.65 50.60 o -7 5 1 4864.82 4818.80 101.58 o -5 5 1 13124.08 12868.98 112.90 o -3 5 1 7208.49 7544.78 91.83 o -1 5 1 18902.27 18884.01 135.64 o 1 5 1 4041.59 3717.80 60.87 o 3 5 1 32763.04 32886.93 163.61 o 5 5 1 1569.54 1399.39 53.75 o 7 5 1 34267.81 35685.48 590.21 o 9 5 1 3910.80 3428.32 79.89 o 11 5 1 7595.18 7970.55 138.57 o 13 5 1 1473.60 1466.90 59.38 o 15 5 1 7801.87 7674.22 220.84 o 17 5 1 239.73 358.05 116.13 o 19 5 1 3193.02 3511.07 211.60 o 21 5 1 108.48 394.42 262.76 o -22 6 1 127.33 32.52 161.27 o -20 6 1 7265.09 7495.46 212.23 o -18 6 1 1232.59 1185.11 113.66 o -16 6 1 437.96 560.89 88.16 o -14 6 1 18.63 36.18 50.92 o -12 6 1 8353.91 8262.49 167.83 o -10 6 1 3698.65 3452.32 87.24 o -8 6 1 54547.50 57936.30 342.63 o -6 6 1 7801.43 7763.64 93.77 o -4 6 1 541.11 379.95 29.03 o -2 6 1 19062.30 18766.88 147.76 o 0 6 1 1205.09 1455.88 43.98 o 2 6 1 5262.34 5279.04 77.13 o 4 6 1 32.05 44.33 15.95 o 6 6 1 507.10 314.11 36.89 o 8 6 1 500.00 533.10 45.18 o 10 6 1 32165.77 31843.16 242.36 o 12 6 1 75.49 25.51 35.37 o 14 6 1 328.18 330.39 47.22 o 16 6 1 3576.36 3528.34 155.66 o 18 6 1 4.83 39.25 68.75 o 20 6 1 329.81 511.76 90.16 o 22 6 1 2778.85 2500.77 382.88 o -23 7 1 43.79 -131.18 330.79 o -21 7 1 1045.97 992.74 137.90 o -19 7 1 3731.63 3747.65 167.18 o -17 7 1 4338.49 4309.30 313.18 o -15 7 1 35.34 -19.08 110.79 o -13 7 1 7906.30 7891.15 198.62 o -11 7 1 4387.58 4351.14 82.46 o -9 7 1 7559.53 7435.74 137.18 o -7 7 1 16.87 59.64 19.45 o -5 7 1 111.96 213.18 26.80 o -3 7 1 65333.79 72041.38 331.79 o -1 7 1 2270.20 2369.79 59.48 o 1 7 1 250.33 259.81 26.39 o 3 7 1 3678.78 3588.67 69.95 o 5 7 1 2580.25 2264.07 53.49 o 7 7 1 38010.77 41298.57 330.35 o 9 7 1 16258.47 15820.86 205.73 o 11 7 1 2850.70 2734.07 81.44 o 13 7 1 3105.67 3240.88 106.68 o 15 7 1 5634.98 5605.27 140.11 o 17 7 1 101.22 65.66 69.66 o 19 7 1 148.57 224.97 86.71 o 21 7 1 12.77 224.03 237.15 o -22 8 1 8.14 -194.09 194.09 o -20 8 1 1628.92 1389.55 141.58 o -18 8 1 4.30 -27.46 123.19 o -16 8 1 6162.86 6340.13 248.07 o -14 8 1 752.16 795.00 92.47 o -12 8 1 13470.64 12812.29 252.70 o -10 8 1 1365.56 1293.85 76.38 o -8 8 1 19911.62 20288.56 150.34 o -6 8 1 6236.02 5997.52 100.70 o -4 8 1 9664.33 9330.25 127.99 o -2 8 1 2006.89 2311.36 63.73 o 0 8 1 13482.78 14036.22 147.87 o 2 8 1 12679.36 12728.95 138.99 o 4 8 1 13550.25 12941.24 134.70 o 6 8 1 608.15 581.16 35.93 o 8 8 1 4929.75 4856.17 128.75 o 10 8 1 195.18 108.41 44.98 o 12 8 1 3086.26 2734.33 96.72 o 14 8 1 9412.00 9603.04 188.59 o 16 8 1 2471.31 2175.73 147.89 o 18 8 1 2354.79 2470.09 276.24 o 20 8 1 499.27 959.01 174.26 o 22 8 1 452.09 84.73 258.11 o -23 9 1 856.39 1166.69 388.39 o -21 9 1 1671.21 1845.12 231.79 o -19 9 1 908.82 1000.90 141.73 o -17 9 1 59.37 -5.61 92.77 o -15 9 1 533.83 480.99 90.67 o -13 9 1 4722.90 4927.09 156.12 o -11 9 1 1893.86 1900.82 104.53 o -9 9 1 530.50 573.36 58.05 o -7 9 1 6543.12 5646.93 102.79 o -5 9 1 13214.24 13320.67 161.21 o -3 9 1 22680.12 24375.84 206.09 o -1 9 1 6029.43 6195.66 105.69 o 1 9 1 1812.61 2035.02 64.86 o 3 9 1 670.74 601.65 42.97 o 5 9 1 27337.58 27099.92 214.52 o 7 9 1 8471.49 8242.92 176.41 o 9 9 1 6674.90 6533.75 161.18 o 11 9 1 8335.74 8031.89 183.07 o 13 9 1 5337.64 4989.74 122.64 o 15 9 1 100.58 188.93 73.19 o 17 9 1 5911.69 5971.57 224.24 o 19 9 1 1014.60 982.31 191.77 o 21 9 1 133.06 225.48 337.02 o -22 10 1 283.29 -184.95 273.73 o -20 10 1 294.50 -91.79 154.25 o -18 10 1 3188.46 3127.13 256.65 o -16 10 1 54.59 98.89 96.47 o -14 10 1 7223.05 6891.16 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