#------------------------------------------------------------------------------ #$Date: 2018-05-15 18:58:00 +0300 (Tue, 15 May 2018) $ #$Revision: 207789 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/94/1549412.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_1549412 _cell_angle_alpha 105.071 _cell_angle_beta 93.073 _cell_angle_gamma 109.955 _cell_length_a 6.9048 _cell_length_b 7.0555 _cell_length_c 11.8449 _exptl_crystal_F_000 301.00 _reflns_d_resolution_high 0.8288 _cod_data_source_file lh4034Isup2.hkl _cod_data_source_block I _shelx_title ' nacu124btc_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.47 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 58.42 78.19 8.32 o 2 0 0 936.30 945.34 12.69 o 3 0 0 116.96 176.76 6.51 o 4 0 0 1568.69 1719.74 19.94 o 5 0 0 1097.48 1152.20 28.71 o 6 0 0 230.68 235.73 15.06 o 7 0 0 11.83 17.59 7.30 o -8 1 0 3.68 -1.11 6.73 o -7 1 0 21.42 10.24 6.15 o -6 1 0 1319.85 1263.48 43.82 o -5 1 0 780.93 811.79 17.72 o -4 1 0 2.28 1.74 2.39 o -3 1 0 1102.28 1109.72 25.22 o -2 1 0 865.75 998.26 13.69 o -1 1 0 1110.26 1068.06 14.66 o 0 1 0 1326.64 1479.29 17.83 o 1 1 0 491.48 498.01 7.16 o 2 1 0 1487.91 1413.80 16.30 o 3 1 0 1202.40 1451.28 19.05 o 4 1 0 571.22 571.48 30.19 o 5 1 0 283.21 257.62 14.54 o 6 1 0 1.17 6.77 5.79 o 7 1 0 145.26 144.08 47.99 o -8 2 0 11.99 8.59 7.32 o -7 2 0 98.11 102.97 12.42 o -6 2 0 166.24 170.24 9.82 o -5 2 0 927.27 938.63 19.77 o -4 2 0 212.92 169.45 7.96 o -3 2 0 460.26 512.58 11.77 o -2 2 0 419.23 524.71 10.37 o -1 2 0 5193.61 5891.55 45.59 o 0 2 0 3541.27 4177.46 45.64 o 1 2 0 2623.91 2854.79 23.81 o 2 2 0 604.43 653.18 9.99 o 3 2 0 812.81 827.84 15.51 o 4 2 0 47.08 57.62 8.01 o 5 2 0 129.74 119.77 11.41 o 6 2 0 12.20 11.75 8.98 o -8 3 0 45.90 32.38 10.53 o -7 3 0 12.27 8.15 4.92 o -6 3 0 81.65 77.60 10.06 o -5 3 0 205.18 198.77 17.50 o -4 3 0 251.76 239.75 9.70 o -3 3 0 21.87 11.88 2.81 o -2 3 0 1117.73 1103.78 19.86 o -1 3 0 907.98 1009.87 12.21 o 0 3 0 1108.84 1128.59 38.74 o 1 3 0 646.15 631.46 9.43 o 2 3 0 449.82 414.65 9.75 o 3 3 0 609.96 648.20 21.47 o 4 3 0 87.07 76.30 10.44 o 5 3 0 572.28 588.10 59.24 o 6 3 0 268.38 291.47 20.49 o -8 4 0 5.45 9.59 7.43 o -7 4 0 24.02 21.39 6.05 o -6 4 0 96.66 105.17 9.07 o -5 4 0 106.28 112.73 8.38 o -4 4 0 1513.47 1547.33 22.72 o -3 4 0 123.93 152.36 7.63 o -2 4 0 13.88 17.47 3.17 o -1 4 0 314.96 307.73 10.25 o 0 4 0 3166.55 3278.63 37.36 o 1 4 0 89.70 66.43 9.35 o 2 4 0 57.29 42.19 7.92 o 3 4 0 90.54 78.10 14.03 o 4 4 0 401.12 397.37 20.60 o 5 4 0 27.41 20.42 8.27 o -8 5 0 16.43 7.64 6.55 o -7 5 0 300.11 333.33 16.10 o -6 5 0 322.90 338.73 15.14 o -5 5 0 978.33 1020.22 21.20 o -4 5 0 317.95 331.37 11.03 o -3 5 0 94.37 95.69 7.26 o -2 5 0 322.06 306.13 15.10 o -1 5 0 113.65 105.73 7.34 o 0 5 0 579.64 558.14 15.30 o 1 5 0 720.46 738.83 24.41 o 2 5 0 14.21 16.65 6.32 o 3 5 0 2.05 2.77 5.47 o 4 5 0 22.52 15.44 7.33 o -7 6 0 0.60 -0.56 5.23 o -6 6 0 120.84 145.42 17.04 o -5 6 0 549.85 541.49 42.86 o -4 6 0 0.89 -0.22 3.93 o -3 6 0 38.11 40.58 8.31 o -2 6 0 13.30 7.77 6.86 o -1 6 0 119.28 110.95 8.80 o 0 6 0 229.54 239.35 15.64 o 1 6 0 27.75 10.66 12.41 o 2 6 0 32.32 38.05 17.87 o 3 6 0 117.25 91.46 13.54 o -6 7 0 142.48 142.78 13.20 o -5 7 0 6.02 -0.93 5.24 o -4 7 0 28.51 27.72 8.36 o -3 7 0 12.79 30.14 8.02 o -2 7 0 8.22 4.62 5.48 o -1 7 0 69.12 74.76 16.49 o 0 7 0 29.13 48.63 10.99 o 1 7 0 15.27 12.23 7.67 o -4 8 0 200.46 237.79 18.46 o -3 8 0 49.53 52.11 10.92 o -2 8 0 47.72 69.70 18.61 o 1 -8 1 106.00 107.06 22.36 o 2 -8 1 55.58 52.02 26.44 o 3 -8 1 24.51 20.43 8.19 o 4 -8 1 49.11 51.19 11.29 o 5 -8 1 428.76 455.77 20.23 o -1 -7 1 182.68 196.70 16.66 o 0 -7 1 206.02 221.03 16.73 o 1 -7 1 1.88 5.75 5.65 o 2 -7 1 76.47 75.05 10.85 o 3 -7 1 28.39 29.14 8.00 o 4 -7 1 93.96 94.76 19.42 o 5 -7 1 95.28 94.97 13.66 o 6 -7 1 146.33 172.79 13.57 o -3 -6 1 22.82 30.36 9.34 o -2 -6 1 64.01 70.61 21.37 o -1 -6 1 207.39 194.87 20.81 o 0 -6 1 1666.20 1698.82 31.77 o 1 -6 1 1.75 1.94 4.49 o 2 -6 1 7.78 18.93 6.04 o 3 -6 1 16.74 14.12 9.96 o 4 -6 1 374.38 345.09 33.87 o 5 -6 1 209.53 237.99 12.92 o 6 -6 1 26.49 39.58 7.23 o 7 -6 1 53.25 54.82 11.12 o -4 -5 1 9.69 7.18 6.94 o -3 -5 1 86.37 98.20 22.44 o -2 -5 1 189.44 175.01 13.50 o -1 -5 1 201.09 200.09 9.89 o 0 -5 1 76.62 62.03 15.10 o 1 -5 1 279.80 288.63 21.55 o 2 -5 1 245.76 220.62 12.23 o 3 -5 1 79.62 75.39 6.29 o 4 -5 1 127.71 124.20 7.77 o 5 -5 1 268.75 255.50 10.46 o 6 -5 1 52.89 38.55 6.80 o 7 -5 1 608.00 642.13 21.32 o 8 -5 1 2.02 2.61 10.28 o -5 -4 1 61.31 43.42 10.94 o -4 -4 1 365.54 355.78 19.44 o -3 -4 1 50.32 49.80 8.59 o -2 -4 1 3.00 1.35 7.02 o -1 -4 1 309.68 324.99 10.58 o 0 -4 1 159.91 188.95 10.21 o 1 -4 1 5226.61 5561.45 156.36 o 2 -4 1 1.32 1.13 2.32 o 3 -4 1 90.31 92.02 6.36 o 4 -4 1 350.16 308.26 13.30 o 5 -4 1 213.77 225.45 11.08 o 6 -4 1 295.25 313.83 14.39 o 7 -4 1 21.74 21.79 5.92 o 8 -4 1 26.83 33.46 15.34 o -6 -3 1 30.03 20.42 8.31 o -5 -3 1 779.84 838.12 28.73 o -4 -3 1 165.75 149.11 17.96 o -3 -3 1 7.95 13.39 8.57 o -2 -3 1 1843.74 1973.75 24.59 o -1 -3 1 694.44 753.10 10.59 o 0 -3 1 2539.36 2640.62 36.59 o 1 -3 1 1173.39 1188.00 24.24 o 2 -3 1 365.47 353.23 9.32 o 3 -3 1 2191.26 2321.55 24.78 o 4 -3 1 113.13 82.53 6.36 o 5 -3 1 991.46 1037.12 21.35 o 6 -3 1 1003.50 1005.49 22.77 o 7 -3 1 181.28 145.21 13.24 o 8 -3 1 51.11 32.81 15.18 o -6 -2 1 144.13 174.15 21.38 o -5 -2 1 331.23 322.15 16.77 o -4 -2 1 204.08 218.81 13.47 o -3 -2 1 2.18 4.28 2.53 o -2 -2 1 33.01 38.36 3.23 o -1 -2 1 944.20 918.75 11.02 o 0 -2 1 14034.75 15866.40 138.73 o 1 -2 1 2695.49 3281.14 28.77 o 2 -2 1 591.68 672.31 11.73 o 3 -2 1 242.77 274.51 10.82 o 4 -2 1 1081.59 1172.37 24.95 o 5 -2 1 653.93 680.25 16.89 o 6 -2 1 4.93 -1.72 3.44 o 7 -2 1 26.72 29.68 8.42 o 8 -2 1 17.68 12.73 13.22 o -7 -1 1 77.38 73.17 12.12 o -6 -1 1 1063.52 1117.52 32.95 o 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2279.42 21.45 o 0 1 1 16.40 13.06 1.63 o 1 1 1 873.86 827.06 13.86 o 2 1 1 2284.44 2269.10 30.76 o 3 1 1 5.45 3.27 1.62 o 4 1 1 57.76 44.87 6.81 o 5 1 1 273.78 261.82 14.56 o 6 1 1 77.61 70.47 16.97 o 7 1 1 1.41 -2.94 8.49 o -8 2 1 17.13 15.37 8.16 o -7 2 1 211.19 206.74 17.06 o -6 2 1 246.61 239.62 14.85 o -5 2 1 1024.15 957.16 29.57 o -4 2 1 3307.28 3501.13 39.83 o -3 2 1 24.46 15.32 3.39 o -2 2 1 23.40 11.41 2.96 o -1 2 1 5981.14 6639.72 44.98 o 0 2 1 2469.62 2762.04 21.84 o 1 2 1 1461.05 1493.95 14.79 o 2 2 1 383.07 396.45 6.70 o 3 2 1 134.45 142.95 9.16 o 4 2 1 494.40 511.94 21.06 o 5 2 1 70.42 52.57 10.18 o 6 2 1 65.97 54.19 13.87 o -8 3 1 0.82 -3.95 5.92 o -7 3 1 139.16 140.58 16.52 o -6 3 1 201.07 177.85 10.68 o -5 3 1 315.05 314.02 15.47 o -4 3 1 2.51 3.99 2.96 o -3 3 1 40.14 42.73 4.15 o -2 3 1 533.62 513.76 11.43 o -1 3 1 13.70 18.70 2.73 o 0 3 1 1018.00 1076.84 17.27 o 1 3 1 233.90 229.87 8.57 o 2 3 1 1.98 0.43 3.28 o 3 3 1 192.20 198.95 12.81 o 4 3 1 81.03 77.66 10.83 o 5 3 1 336.71 355.84 20.17 o -8 4 1 97.72 84.18 10.41 o -7 4 1 8.72 10.32 5.40 o -6 4 1 242.37 260.62 12.91 o -5 4 1 68.78 82.16 13.98 o -4 4 1 82.39 80.12 6.09 o -3 4 1 16.16 14.00 3.80 o -2 4 1 63.34 54.63 4.74 o -1 4 1 184.91 154.94 7.83 o 0 4 1 559.90 578.50 26.06 o 1 4 1 10.92 14.85 3.60 o 2 4 1 447.27 398.78 17.65 o 3 4 1 16.86 16.43 6.27 o 4 4 1 181.06 179.47 15.05 o 5 4 1 9.08 12.54 7.88 o -7 5 1 169.56 173.60 12.77 o -6 5 1 148.16 155.29 12.22 o -5 5 1 197.44 185.69 11.39 o -4 5 1 397.67 399.83 12.22 o -3 5 1 382.63 385.86 17.13 o -2 5 1 638.25 631.48 27.42 o -1 5 1 387.89 353.16 16.37 o 0 5 1 190.03 196.33 9.68 o 1 5 1 791.26 774.20 25.74 o 2 5 1 165.98 186.60 14.48 o 3 5 1 77.83 88.77 13.54 o 4 5 1 77.46 85.90 19.25 o -7 6 1 5.20 4.21 7.50 o -6 6 1 9.21 13.67 11.02 o -5 6 1 676.81 642.10 24.04 o -4 6 1 79.63 70.18 8.44 o -3 6 1 105.45 103.76 11.25 o -2 6 1 6.39 12.51 5.51 o -1 6 1 30.96 31.77 7.83 o 0 6 1 189.02 178.48 13.97 o 1 6 1 69.16 59.71 17.38 o 2 6 1 4.86 5.65 6.72 o -6 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179.54 25.30 o 8 -3 2 64.31 87.31 19.75 o -6 -2 2 133.84 99.21 13.25 o -5 -2 2 226.33 203.25 17.96 o -4 -2 2 122.80 109.17 11.34 o -3 -2 2 1033.67 1050.78 18.02 o -2 -2 2 1.27 2.63 1.68 o -1 -2 2 106.76 98.83 4.49 o 0 -2 2 2642.33 2693.13 21.45 o 1 -2 2 2585.15 2670.65 31.27 o 2 -2 2 365.09 317.76 7.87 o 3 -2 2 297.86 250.14 13.52 o 4 -2 2 36.70 44.70 8.24 o 5 -2 2 612.48 623.61 15.42 o 6 -2 2 2.27 2.08 5.09 o 7 -2 2 253.38 240.26 26.93 o 8 -2 2 66.96 90.90 22.53 o -7 -1 2 2.42 -3.19 6.58 o -6 -1 2 790.16 786.62 27.75 o -5 -1 2 294.82 315.68 16.15 o -4 -1 2 1408.46 1405.01 22.97 o -3 -1 2 307.44 306.00 9.38 o -2 -1 2 1767.75 1905.61 28.14 o -1 -1 2 998.97 1056.83 13.56 o 0 -1 2 966.25 1025.00 11.61 o 1 -1 2 1339.16 1377.33 17.50 o 2 -1 2 4030.55 4241.21 35.40 o 3 -1 2 138.72 154.03 6.00 o 4 -1 2 303.83 286.65 9.05 o 5 -1 2 60.13 59.52 10.45 o 6 -1 2 182.66 204.18 23.34 o 7 -1 2 40.42 52.23 17.47 o -7 0 2 175.97 200.76 16.08 o -6 0 2 1.96 -3.98 3.98 o -5 0 2 701.59 718.71 17.10 o -4 0 2 124.19 108.88 6.77 o -3 0 2 129.98 146.78 9.24 o -2 0 2 113.38 130.65 5.32 o -1 0 2 617.58 558.80 11.76 o 0 0 2 644.63 581.01 5.22 o 1 0 2 39.72 40.44 2.37 o 2 0 2 389.03 414.77 7.24 o 3 0 2 836.76 837.19 12.70 o 4 0 2 684.49 714.89 21.41 o 5 0 2 95.29 99.23 15.51 o 6 0 2 100.14 94.49 17.96 o 7 0 2 27.77 9.96 12.08 o -8 1 2 18.42 10.17 8.30 o -7 1 2 88.96 106.80 13.68 o -6 1 2 246.25 260.12 12.10 o -5 1 2 324.22 302.37 11.65 o -4 1 2 147.04 129.30 7.27 o -3 1 2 2169.06 2263.01 27.67 o -2 1 2 189.95 166.97 6.42 o -1 1 2 1613.90 1728.14 16.44 o 0 1 2 38.53 46.23 3.24 o 1 1 2 549.19 557.98 10.91 o 2 1 2 873.68 787.01 24.48 o 3 1 2 848.11 897.01 30.36 o 4 1 2 59.70 44.72 9.96 o 5 1 2 441.47 402.33 26.93 o 6 1 2 2.01 -7.59 7.59 o 7 1 2 110.13 112.29 22.04 o -8 2 2 115.71 114.55 24.89 o -7 2 2 28.08 34.65 6.77 o -6 2 2 248.94 246.65 12.08 o -5 2 2 15.43 5.91 3.39 o -4 2 2 2553.41 2610.25 33.79 o -3 2 2 459.36 453.55 12.23 o -2 2 2 2109.91 2018.77 39.31 o -1 2 2 2667.15 2686.44 23.60 o 0 2 2 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