#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:35:48 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546694.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_1546694 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 26.3932 _cell_length_b 26.3932 _cell_length_c 24.8270 _exptl_crystal_F_000 5634.00 _reflns_d_resolution_high 0.7602 _cod_data_source_file bt4046Isup2.hkl _cod_data_source_block I _shelx_title ' now272 in R-3 Loesungsmittel mit SQUEEZE Endverfeinerung' _shelx_refln_list_code 4 _shelx_f_calc_maximum 869.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 11182.33 7893.32 1320.23 o 0 3 0 27557.46 25531.53 398.12 o -2 4 0 24219.20 23867.02 205.59 o -4 5 0 177893.98 178210.72 1430.90 o -1 5 0 14413.56 14830.16 166.60 o -3 6 0 9603.36 10495.05 128.09 o 0 6 0 9119.37 8414.31 130.12 o -5 7 0 75379.41 70013.93 728.29 o -2 7 0 46826.35 45229.71 974.55 o -7 8 0 11957.05 7859.89 118.35 o -4 8 0 5915.12 3963.98 84.87 o -1 8 0 539.16 619.93 48.99 o -6 9 0 170.40 26.01 47.37 o -3 9 0 25844.74 18641.54 303.88 o 0 9 0 9132.49 12620.58 232.31 o -8 10 0 2004.33 2536.78 88.71 o -5 10 0 7992.18 8043.45 127.95 o -2 10 0 8166.65 6698.48 119.23 o -10 11 0 714.83 461.66 76.53 o -7 11 0 1794.24 2068.67 83.01 o -4 11 0 45.10 5.92 51.20 o -1 11 0 1652.36 1372.13 72.13 o -9 12 0 11733.74 12784.91 204.21 o -6 12 0 11519.10 11011.90 149.38 o -3 12 0 3499.41 2894.31 100.53 o 0 12 0 1936.14 2093.47 110.31 o -11 13 0 4528.76 3964.66 133.91 o -8 13 0 13993.99 18938.38 266.09 o -5 13 0 14132.51 12958.53 206.98 o -2 13 0 1617.33 1371.97 83.52 o -13 14 0 5290.53 5401.30 156.09 o -10 14 0 8284.11 8272.37 198.18 o -7 14 0 5796.52 6100.58 131.74 o -4 14 0 2367.15 2128.97 99.21 o -1 14 0 8521.24 9702.89 236.40 o -12 15 0 58.87 236.35 78.23 o -9 15 0 20811.28 22218.93 314.35 o -6 15 0 7424.22 8824.32 145.60 o -3 15 0 10.63 -68.70 68.70 o 0 15 0 3582.14 4293.58 153.17 o -14 16 0 84.82 -35.45 83.86 o -11 16 0 3976.68 4080.74 144.19 o -8 16 0 1236.93 1497.32 94.37 o -5 16 0 249.46 386.70 82.80 o -2 16 0 364.63 360.65 81.76 o -16 17 0 5781.92 5835.63 181.28 o -13 17 0 132.72 4.02 89.61 o -10 17 0 14007.19 15784.68 269.94 o -7 17 0 1041.42 1246.79 93.29 o -4 17 0 4217.28 4389.62 146.80 o -1 17 0 5337.81 5612.11 178.64 o -15 18 0 511.53 398.73 104.03 o -12 18 0 25.87 -21.02 90.82 o -9 18 0 239.34 211.03 80.66 o -6 18 0 3409.91 3279.82 135.59 o -3 18 0 138.40 106.29 89.11 o 0 18 0 1441.47 1799.97 142.14 o -17 19 0 614.03 761.58 124.82 o -14 19 0 987.74 1036.93 124.48 o -11 19 0 2880.30 3456.48 136.69 o -8 19 0 1225.31 940.61 106.19 o -5 19 0 165.88 120.06 91.58 o -2 19 0 907.33 759.65 123.42 o -19 20 0 273.55 262.60 131.87 o -16 20 0 363.19 313.04 112.78 o -13 20 0 2016.58 1972.18 138.10 o -10 20 0 1251.74 1265.94 109.36 o -7 20 0 608.43 642.95 106.87 o -4 20 0 669.50 503.65 114.66 o -1 20 0 690.71 668.32 145.22 o -18 21 0 1426.57 1124.91 150.40 o -15 21 0 105.59 46.32 112.25 o -12 21 0 1182.09 1348.14 130.00 o -9 21 0 484.45 414.86 107.06 o -6 21 0 143.61 94.47 111.08 o -3 21 0 280.22 339.70 135.90 o 0 21 0 1703.83 1226.68 164.87 o -20 22 0 21.41 -136.17 136.17 o -17 22 0 1114.32 862.72 153.20 o -14 22 0 2177.82 2652.25 154.92 o -11 22 0 488.72 366.82 107.46 o -8 22 0 1.29 86.72 116.82 o -5 22 0 390.65 358.02 137.06 o -2 22 0 62.33 123.27 140.51 o -22 23 0 2.79 -126.02 150.94 o -19 23 0 2153.17 2060.78 164.98 o -16 23 0 672.48 572.96 140.94 o -13 23 0 6.39 -114.07 114.07 o -10 23 0 2777.25 2341.10 174.27 o -7 23 0 5.57 -20.57 125.97 o -4 23 0 729.54 661.20 149.66 o -1 23 0 2591.16 2724.60 218.59 o -21 24 0 1650.98 1354.32 197.12 o -18 24 0 3820.04 3787.93 217.60 o -15 24 0 15.57 0.15 124.00 o -12 24 0 1216.96 943.40 130.12 o -9 24 0 16.75 67.96 143.95 o -6 24 0 867.58 809.84 172.30 o -3 24 0 698.15 924.23 175.86 o 0 24 0 3.98 -49.62 164.99 o -23 25 0 526.92 716.22 191.12 o -20 25 0 3521.00 4359.97 243.84 o -17 25 0 1289.88 1201.83 167.24 o -14 25 0 17.27 -107.30 122.20 o -11 25 0 85.36 282.37 156.66 o -8 25 0 168.97 257.82 163.62 o -5 25 0 39.69 -111.78 146.92 o -2 25 0 1.17 67.70 174.02 o -25 26 0 23.99 190.01 193.65 o -22 26 0 5.72 -130.11 164.00 o -19 26 0 822.93 744.23 155.34 o -16 26 0 0.29 -38.33 135.41 o -13 26 0 42.04 -11.97 143.19 o -10 26 0 1250.95 1452.78 185.45 o -7 26 0 0.45 -62.66 160.15 o -4 26 0 546.26 650.40 199.43 o -1 26 0 211.29 249.40 199.85 o -24 27 0 88.67 182.25 191.02 o -21 27 0 12.20 -136.71 165.22 o -18 27 0 20.48 -25.32 158.94 o -15 27 0 10.05 101.45 154.79 o -12 27 0 301.31 288.40 160.96 o -9 27 0 257.01 374.71 176.26 o -6 27 0 792.02 768.04 188.72 o -3 27 0 728.88 930.04 216.69 o 0 27 0 21.48 176.76 218.14 o -26 28 0 0.04 138.88 220.32 o -23 28 0 382.20 401.20 206.89 o -20 28 0 164.56 103.27 179.74 o -17 28 0 199.07 426.95 187.38 o -14 28 0 202.01 338.19 181.25 o -11 28 0 48.85 94.19 171.95 o -8 28 0 308.95 769.96 203.37 o -5 28 0 12.17 -116.40 192.82 o -2 28 0 21.63 -110.61 206.50 o -28 29 0 34.58 166.17 255.52 o -25 29 0 57.70 91.40 213.03 o -22 29 0 18.29 59.73 181.73 o -19 29 0 107.61 117.38 196.08 o -16 29 0 1515.79 1356.06 222.23 o -13 29 0 2.19 -149.32 178.29 o -10 29 0 627.75 1037.85 226.70 o -7 29 0 465.56 462.59 197.71 o -4 29 0 51.34 43.75 216.95 o -1 29 0 4.64 11.88 244.36 o -27 30 0 141.24 129.80 251.30 o -24 30 0 18.19 103.62 202.93 o -21 30 0 16.74 124.14 206.15 o -18 30 0 695.17 802.89 217.44 o -15 30 0 250.47 91.85 193.51 o -12 30 0 47.57 -10.50 199.54 o -9 30 0 747.15 575.57 231.75 o -6 30 0 16.39 -45.24 226.97 o -3 30 0 33.63 -45.48 250.89 o 0 30 0 81.84 97.90 297.47 o -29 31 0 21.21 55.27 454.93 o -26 31 0 1.47 38.06 230.15 o -23 31 0 21.89 -200.20 206.24 o -20 31 0 51.81 23.30 209.35 o -17 31 0 102.04 135.76 215.22 o -14 31 0 51.98 193.33 210.18 o -11 31 0 600.96 926.60 247.20 o -8 31 0 100.16 41.97 198.03 o -5 31 0 16.82 253.28 261.40 o -2 31 0 2.36 -2.91 436.66 o -25 32 0 82.72 245.10 235.33 o -22 32 0 23.19 -97.41 214.90 o -19 32 0 67.73 -8.77 233.45 o -16 32 0 15.48 7.14 213.52 o -13 32 0 13.10 -93.94 212.15 o -10 32 0 117.28 122.83 235.31 o -7 32 0 123.51 84.79 261.40 o -24 33 0 19.70 -165.82 234.26 o -21 33 0 55.63 22.42 221.58 o -18 33 0 29.33 120.49 233.90 o -15 33 0 22.62 48.41 222.13 o -12 33 0 74.92 22.32 234.22 o -9 33 0 0.32 110.11 270.34 o -23 34 0 9.95 -103.01 415.53 o -20 34 0 1.33 -74.54 238.76 o -17 34 0 2.92 -59.86 240.47 o -14 34 0 1.97 72.54 257.49 o -11 34 0 93.30 47.80 667.47 o -3 2 1 416.86 439.57 24.11 o -5 3 1 18777.74 15360.80 285.42 o -2 3 1 9499.39 8044.56 107.41 o 1 3 1 72134.48 67595.66 688.74 o -7 4 1 11747.05 10995.38 187.64 o -4 4 1 9424.27 9332.01 397.19 o -1 4 1 38477.21 35099.02 437.38 o 2 4 1 13352.83 10542.35 210.70 o -9 5 1 13130.29 14828.10 186.92 o -6 5 1 6288.12 5894.83 211.37 o -3 5 1 0.65 4.60 35.88 o 0 5 1 51530.75 52378.94 646.99 o 3 5 1 1084.49 458.20 46.95 o -11 6 1 3425.57 5525.20 105.99 o -8 6 1 102.12 114.56 41.28 o -5 6 1 64347.48 51046.21 1298.34 o -2 6 1 50686.37 55349.89 681.19 o 1 6 1 70871.93 66510.48 567.41 o 4 6 1 17962.14 18491.26 410.63 o -13 7 1 9171.73 11733.68 181.99 o -10 7 1 1166.81 1450.75 63.74 o -7 7 1 16801.99 15805.03 461.95 o -4 7 1 25681.08 26715.43 657.99 o -1 7 1 42006.85 47086.55 581.34 o 2 7 1 41156.08 38906.14 350.07 o 5 7 1 40094.53 40855.09 619.90 o -15 8 1 5614.61 5639.58 123.59 o -12 8 1 1010.11 1154.62 71.86 o -9 8 1 1262.41 1495.94 63.97 o -6 8 1 7868.66 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9319.18 156.65 o 6 11 1 3322.09 3174.58 128.93 o 9 11 1 117.75 -70.38 92.19 o -23 12 1 985.88 1178.92 149.55 o -20 12 1 7.25 -76.25 84.32 o -17 12 1 2299.53 2020.37 110.62 o -14 12 1 15.50 26.83 67.93 o -11 12 1 315.59 197.12 66.68 o -8 12 1 5117.47 4109.99 188.74 o -5 12 1 359.25 371.19 60.49 o -2 12 1 154.17 35.74 65.53 o 1 12 1 11365.16 9583.18 168.32 o 4 12 1 2528.56 2391.54 103.97 o 7 12 1 1.80 -60.02 89.39 o 10 12 1 0.52 -17.51 112.01 o -25 13 1 10.36 -32.87 141.97 o -22 13 1 1587.64 1412.21 136.04 o -19 13 1 3259.43 3204.84 135.88 o -16 13 1 1193.28 1526.30 103.42 o -13 13 1 8825.90 8308.66 214.25 o -10 13 1 1496.62 1821.60 94.50 o -7 13 1 2032.28 2292.36 117.57 o -4 13 1 70464.46 70649.11 943.01 o -1 13 1 16036.33 18812.34 220.98 o 2 13 1 293.23 454.41 86.39 o 5 13 1 11869.38 10901.97 616.26 o 8 13 1 558.76 510.52 114.75 o 11 13 1 3584.25 3441.37 183.92 o -27 14 1 46.61 -56.25 167.67 o -24 14 1 1206.67 841.43 154.13 o -21 14 1 1.17 -9.70 108.26 o -18 14 1 512.27 517.99 96.51 o 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18.15 176.67 o -24 20 1 772.15 1048.08 173.29 o -21 20 1 5236.18 4811.46 206.47 o -18 20 1 101.85 -15.46 118.37 o -15 20 1 2.30 -97.98 107.83 o -12 20 1 60.94 -68.99 89.14 o -9 20 1 3.72 -82.12 82.12 o -6 20 1 92.44 69.40 98.01 o -3 20 1 3073.70 3360.54 171.83 o 0 20 1 565.33 611.51 143.35 o 3 20 1 2396.81 2801.07 218.64 o 6 20 1 350.44 456.97 171.66 o 9 20 1 5.80 102.05 195.32 o 12 20 1 316.55 181.81 222.71 o -32 21 1 138.61 88.42 233.97 o -29 21 1 454.00 465.29 212.51 o -26 21 1 221.56 117.59 172.08 o -23 21 1 131.62 402.09 144.38 o -20 21 1 2103.83 1974.68 177.39 o -17 21 1 10474.27 11711.13 270.25 o -14 21 1 4466.77 4455.92 178.36 o -11 21 1 396.69 266.95 96.23 o -8 21 1 742.68 896.23 116.36 o -5 21 1 3733.58 3733.99 174.62 o -2 21 1 9317.77 10305.77 271.16 o 1 21 1 321.27 282.37 154.94 o 4 21 1 157.25 308.61 183.32 o 7 21 1 40.48 123.27 172.35 o 10 21 1 168.30 420.03 225.01 o 13 21 1 26.57 157.41 259.69 o -34 22 1 10.66 -96.12 240.34 o -31 22 1 20.30 65.06 222.61 o -28 22 1 108.26 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