#------------------------------------------------------------------------------ #$Date: 2016-11-05 04:00:58 +0200 (Sat, 05 Nov 2016) $ #$Revision: 187827 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020655.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_2020655 _cell_angle_alpha 90.000 _cell_angle_beta 93.860 _cell_angle_gamma 90.000 _cell_length_a 36.3376 _cell_length_b 9.6778 _cell_length_c 9.4818 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.7684 _cod_data_source_file lf3042Isup3.hkl _cod_data_source_block I _shelx_title ' NECMI148' _shelx_refln_list_code 4 _shelx_f_calc_maximum 440.85 _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 59987.61 76637.79 1765.46 o 6 0 0 132327.48 153772.39 1439.26 o 8 0 0 59183.05 67124.21 463.86 o 10 0 0 154.12 306.10 122.10 o 12 0 0 327.90 335.31 135.94 o 14 0 0 11173.38 12416.03 230.75 o 16 0 0 37195.23 43698.30 889.25 o 18 0 0 53.59 238.83 114.99 o 20 0 0 73208.58 82279.09 349.06 o 22 0 0 31044.31 34198.69 971.76 o 24 0 0 84929.60 93341.08 2679.35 o 26 0 0 13094.97 14500.43 183.56 o 28 0 0 8004.09 8597.18 165.68 o 30 0 0 2482.71 2837.32 147.93 o 32 0 0 7830.04 7465.26 732.62 o 34 0 0 143.06 204.39 117.51 o 36 0 0 341.10 421.46 117.53 o 38 0 0 202.16 213.26 118.80 o 40 0 0 2632.46 2554.96 135.67 o 42 0 0 163.97 266.57 121.54 o 44 0 0 7385.11 6370.09 623.62 o 46 0 0 6006.42 3803.75 452.91 o 1 1 0 49546.13 52528.93 1223.82 o 3 1 0 21196.18 24174.91 2028.48 o 5 1 0 5100.55 5626.78 469.00 o 7 1 0 11835.73 13625.40 1034.47 o 9 1 0 10791.99 12746.04 468.46 o 11 1 0 3638.37 4351.90 207.62 o 13 1 0 237.10 212.20 78.05 o 15 1 0 42.06 120.90 70.17 o 17 1 0 17511.40 19412.64 872.17 o 19 1 0 40517.99 44530.83 2131.56 o 21 1 0 5929.80 5872.08 273.82 o 23 1 0 5237.05 5281.85 230.00 o 25 1 0 18817.95 19663.44 744.18 o 27 1 0 12306.96 13075.99 484.50 o 29 1 0 1428.86 1484.71 94.37 o 31 1 0 315.91 369.93 81.71 o 33 1 0 134.81 235.68 84.07 o 35 1 0 1092.66 1474.72 124.52 o 37 1 0 2923.31 3123.84 155.86 o 39 1 0 646.26 760.26 103.92 o 41 1 0 937.61 848.87 105.61 o 43 1 0 4.19 25.77 95.43 o 45 1 0 688.75 687.12 107.37 o 0 2 0 11935.46 12951.36 281.37 o 2 2 0 9070.03 9692.75 292.93 o 4 2 0 13740.27 13931.88 617.04 o 6 2 0 167.33 394.94 114.52 o 8 2 0 1083.22 1287.27 98.99 o 10 2 0 11414.61 12020.04 786.61 o 12 2 0 2283.47 2810.42 272.43 o 14 2 0 28111.46 30606.93 2280.00 o 16 2 0 477.44 441.15 84.90 o 18 2 0 0.42 62.32 88.14 o 20 2 0 35.61 161.67 80.19 o 22 2 0 1408.45 1330.76 87.65 o 24 2 0 298.67 332.55 93.37 o 26 2 0 32.73 252.40 106.58 o 28 2 0 3295.65 3241.81 211.91 o 30 2 0 279.50 362.62 92.19 o 32 2 0 206.73 169.99 86.55 o 34 2 0 154.36 216.58 92.21 o 36 2 0 29.20 170.58 99.11 o 38 2 0 217.23 223.66 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8 4 0 13032.58 11915.80 542.66 o 10 4 0 3120.01 2920.98 93.28 o 12 4 0 4678.06 4586.02 222.28 o 14 4 0 17.65 80.10 69.97 o 16 4 0 1488.52 1497.36 87.15 o 18 4 0 14842.16 14391.76 867.35 o 20 4 0 11534.17 11590.46 647.29 o 22 4 0 25687.49 24715.30 1572.68 o 24 4 0 26597.19 27449.72 1475.61 o 26 4 0 18229.44 19103.35 1038.11 o 28 4 0 13222.85 13561.11 764.63 o 30 4 0 2683.28 2786.95 171.46 o 32 4 0 2140.29 2277.51 150.44 o 34 4 0 626.25 724.62 103.84 o 36 4 0 93.97 198.32 113.92 o 38 4 0 1126.43 988.41 116.87 o 40 4 0 916.60 1010.25 116.73 o 42 4 0 2781.30 2599.64 136.96 o 44 4 0 3807.59 3209.76 546.16 o 1 5 0 4107.53 3886.82 105.61 o 3 5 0 12197.54 11894.27 302.59 o 5 5 0 4334.40 4509.06 110.22 o 7 5 0 1381.27 992.77 80.43 o 9 5 0 189.20 298.75 85.44 o 11 5 0 10040.03 10066.16 384.88 o 13 5 0 7006.85 6827.98 266.81 o 15 5 0 1913.71 1770.10 88.86 o 17 5 0 6045.75 5849.57 340.92 o 19 5 0 295.58 382.60 68.66 o 21 5 0 7811.06 7922.97 468.06 o 23 5 0 1913.99 2351.44 137.27 o 25 5 0 6677.50 6795.20 397.38 o 27 5 0 5637.91 6040.70 345.58 o 29 5 0 391.20 512.13 98.39 o 31 5 0 5830.95 6353.29 350.33 o 33 5 0 245.59 201.89 115.27 o 35 5 0 1497.33 1590.10 119.27 o 37 5 0 241.59 243.97 113.56 o 39 5 0 208.30 295.06 132.02 o 41 5 0 1266.93 1176.72 126.28 o 43 5 0 397.33 400.71 127.99 o 0 6 0 7074.97 6571.59 148.16 o 2 6 0 88.38 257.92 74.49 o 4 6 0 6954.66 6552.67 170.80 o 6 6 0 981.91 1073.51 79.27 o 8 6 0 1591.57 1656.20 91.42 o 10 6 0 9.43 -1.01 80.64 o 12 6 0 625.19 620.59 97.03 o 14 6 0 14.81 71.60 85.92 o 16 6 0 998.10 1063.58 84.81 o 18 6 0 8.62 50.09 71.36 o 20 6 0 7352.80 7071.49 422.07 o 22 6 0 2240.73 2367.90 152.13 o 24 6 0 950.17 964.21 77.62 o 26 6 0 1190.65 1307.48 83.07 o 28 6 0 73.50 188.43 84.59 o 30 6 0 63.08 181.41 85.41 o 32 6 0 20.27 79.06 99.67 o 34 6 0 7.49 31.77 103.04 o 36 6 0 5.38 105.31 96.27 o 38 6 0 25.45 127.25 97.08 o 40 6 0 152.88 134.23 101.80 o 1 7 0 21923.30 21007.91 460.88 o 3 7 0 11540.68 11450.38 177.54 o 5 7 0 3195.74 3340.86 85.37 o 7 7 0 10149.31 9984.33 231.39 o 9 7 0 1278.16 1230.80 104.51 o 11 7 0 2429.78 2447.85 132.09 o 13 7 0 9615.77 9476.23 370.27 o 15 7 0 1831.04 1782.94 96.02 o 17 7 0 2650.30 2735.05 159.42 o 19 7 0 9038.77 9219.87 440.08 o 21 7 0 19301.60 19548.56 949.55 o 23 7 0 6754.12 7097.80 339.46 o 25 7 0 6415.74 6433.80 296.35 o 27 7 0 10150.37 10102.33 636.13 o 29 7 0 471.21 513.14 89.49 o 31 7 0 3663.79 3568.59 221.16 o 33 7 0 1137.08 1060.53 108.01 o 35 7 0 231.49 299.82 99.46 o 37 7 0 725.95 652.09 108.43 o 39 7 0 260.00 210.21 122.98 o 0 8 0 1446.08 1310.79 114.70 o 2 8 0 12007.82 11977.67 222.24 o 4 8 0 9242.12 9243.16 205.77 o 6 8 0 12688.72 12481.08 253.15 o 8 8 0 1031.45 1047.31 94.42 o 10 8 0 557.00 569.39 92.87 o 12 8 0 78.30 105.99 106.65 o 14 8 0 58.94 66.32 95.23 o 16 8 0 248.34 278.13 99.55 o 18 8 0 11005.84 10599.80 452.09 o 20 8 0 6668.52 6603.43 335.45 o 22 8 0 653.13 727.43 83.95 o 24 8 0 695.18 734.01 86.22 o 26 8 0 8883.10 8702.38 388.40 o 28 8 0 1663.23 1622.36 118.20 o 30 8 0 1979.44 1921.07 108.52 o 32 8 0 22.40 69.40 108.61 o 34 8 0 122.81 182.71 114.54 o 36 8 0 163.00 255.05 111.10 o 1 9 0 6106.21 5570.49 150.46 o 3 9 0 242.81 221.62 74.24 o 5 9 0 57.79 34.30 78.39 o 7 9 0 4292.88 4085.08 220.46 o 9 9 0 581.36 683.88 104.59 o 11 9 0 85.11 167.84 113.32 o 13 9 0 669.52 773.66 104.32 o 15 9 0 452.46 490.14 99.61 o 17 9 0 62.26 84.48 97.80 o 19 9 0 24.73 70.50 104.15 o 21 9 0 1343.29 1395.43 103.24 o 23 9 0 1171.16 1241.99 101.92 o 25 9 0 515.94 576.58 102.29 o 27 9 0 537.20 654.86 106.47 o 29 9 0 408.47 451.10 94.12 o 31 9 0 1144.52 1089.62 107.19 o 0 10 0 48.71 151.81 127.04 o 2 10 0 7605.54 7712.47 183.91 o 4 10 0 40.51 154.98 87.68 o 6 10 0 220.90 407.04 90.68 o 8 10 0 933.40 1078.93 114.64 o 10 10 0 955.91 1011.41 104.49 o 12 10 0 137.68 212.92 107.75 o 14 10 0 1015.33 953.27 110.94 o 16 10 0 173.03 190.96 100.61 o 18 10 0 689.09 788.32 117.41 o 20 10 0 161.36 144.72 106.03 o 22 10 0 1826.85 2119.60 126.05 o 24 10 0 188.22 293.61 114.88 o 26 10 0 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143481.48 135994.42 6719.54 o 4 2 1 26987.43 26562.52 1157.88 o 6 2 1 12043.88 12379.57 808.67 o 8 2 1 41762.21 42588.71 3801.03 o 10 2 1 50312.97 50599.38 3840.15 o 12 2 1 32494.06 32569.45 2256.51 o 14 2 1 9408.44 8534.25 638.59 o 16 2 1 103857.48 107286.27 6357.09 o 18 2 1 43377.01 46413.24 2321.61 o 20 2 1 20435.81 20434.64 1270.90 o 22 2 1 11076.88 12134.70 701.66 o 24 2 1 40561.22 43156.36 2435.52 o 26 2 1 3382.87 3589.31 194.37 o 28 2 1 945.44 981.50 92.27 o 30 2 1 1335.00 1225.94 113.26 o 32 2 1 5387.65 5596.07 334.52 o 34 2 1 3446.27 3700.76 201.14 o 36 2 1 4843.25 4844.14 304.82 o 38 2 1 1637.89 1540.47 111.68 o 40 2 1 11633.82 11241.66 484.18 o 42 2 1 3680.23 3537.88 286.89 o 44 2 1 3735.57 3646.68 209.49 o 46 2 1 1921.66 1526.10 271.23 o -45 3 1 784.36 811.77 118.06 o -43 3 1 489.19 481.53 125.26 o -41 3 1 317.63 408.50 120.05 o -39 3 1 191.70 300.41 112.16 o -37 3 1 577.53 625.86 100.83 o -35 3 1 11022.37 10722.36 499.85 o -33 3 1 6038.98 5892.05 377.53 o -31 3 1 4446.95 4708.07 372.87 o -29 3 1 3767.83 3921.65 181.70 o -27 3 1 898.89 973.95 91.35 o -25 3 1 6456.47 6727.91 345.52 o -23 3 1 11970.57 12521.96 727.40 o -21 3 1 379.04 602.19 88.90 o -19 3 1 9578.24 9289.23 645.40 o -17 3 1 26.40 48.12 74.11 o -15 3 1 1350.02 1366.81 83.44 o -13 3 1 7838.53 8494.63 530.53 o -11 3 1 40739.18 40925.88 2286.58 o -9 3 1 25486.28 25695.77 1363.39 o -7 3 1 11848.92 12072.04 518.37 o -5 3 1 4004.23 4096.62 213.08 o -3 3 1 27226.58 25743.91 727.03 o -1 3 1 67924.03 67341.60 472.25 o 1 3 1 13465.10 13933.79 294.60 o 3 3 1 8542.81 9169.31 299.99 o 5 3 1 142.94 139.09 72.43 o 7 3 1 8161.64 8102.81 525.10 o 9 3 1 23292.04 23362.47 1266.60 o 11 3 1 8297.35 8201.05 444.86 o 13 3 1 22156.64 20359.95 1698.05 o 15 3 1 20683.99 21356.83 1477.63 o 17 3 1 10132.65 11114.59 610.34 o 19 3 1 8743.68 9173.38 441.18 o 21 3 1 20404.46 21834.37 1204.05 o 23 3 1 16142.56 17865.21 986.24 o 25 3 1 174.60 153.36 86.12 o 27 3 1 3015.91 3108.32 173.70 o 29 3 1 166.45 204.65 99.04 o 31 3 1 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400.53 500.34 77.01 o 6 4 1 1688.46 1746.70 89.40 o 8 4 1 4389.25 4367.54 194.10 o 10 4 1 7538.76 7545.69 468.83 o 12 4 1 8801.03 8479.91 468.93 o 14 4 1 92.78 149.64 81.54 o 16 4 1 346.24 481.26 71.73 o 18 4 1 4559.81 4749.85 298.80 o 20 4 1 6943.41 6628.79 379.70 o 22 4 1 0.21 21.78 86.05 o 24 4 1 1084.67 1183.26 101.76 o 26 4 1 7461.16 7430.18 427.67 o 28 4 1 592.88 635.41 98.40 o 30 4 1 1.24 107.18 98.99 o 32 4 1 684.07 882.92 107.08 o 34 4 1 13.09 78.68 96.84 o 36 4 1 1383.45 1242.09 110.35 o 38 4 1 382.48 514.83 118.76 o 40 4 1 19.58 15.80 111.23 o 42 4 1 52.52 57.81 126.50 o 44 4 1 1700.56 1435.07 213.06 o -43 5 1 770.60 579.95 129.47 o -41 5 1 27.19 26.75 126.59 o -39 5 1 1201.89 1176.22 125.38 o -37 5 1 2630.30 2583.79 199.57 o -35 5 1 1244.85 1238.28 107.19 o -33 5 1 1368.40 1522.08 104.52 o -31 5 1 1303.45 1257.47 114.21 o -29 5 1 10654.06 10366.10 504.00 o -27 5 1 11661.73 11999.00 658.62 o -25 5 1 712.91 649.11 78.52 o -23 5 1 1758.22 1765.52 99.30 o -21 5 1 8335.93 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