#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:35:45 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242335.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_2242335 _cell_angle_alpha 90.000 _cell_angle_beta 96.045 _cell_angle_gamma 90.000 _cell_length_a 5.6232 _cell_length_b 14.5650 _cell_length_c 10.8572 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file nk2242IIsup3.hkl _cod_data_source_block II _shelx_title ' 2014ncs0811a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.28 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 4729.69 4663.75 44.75 o 3 0 0 3.97 0.93 0.28 o 4 0 0 87.05 70.11 2.43 o 5 0 0 609.90 596.41 9.31 o 6 0 0 597.91 604.93 17.11 o 7 0 0 79.70 85.57 8.07 o 1 1 0 1955.03 1938.21 14.08 o 2 1 0 1785.10 1792.18 10.93 o 3 1 0 58.95 70.47 1.17 o 4 1 0 27.19 28.94 0.87 o 5 1 0 2.30 5.10 0.52 o 6 1 0 0.66 0.73 0.70 o 7 1 0 1.42 1.35 0.77 o 0 2 0 1904.32 1810.55 27.33 o 1 2 0 1596.66 1641.98 12.31 o 2 2 0 458.04 514.65 4.53 o 3 2 0 95.73 92.44 1.20 o 4 2 0 50.44 48.33 1.16 o 5 2 0 289.01 271.78 3.83 o 6 2 0 8.03 7.87 0.62 o 7 2 0 5.32 4.97 0.82 o 1 3 0 151.05 151.29 1.58 o 2 3 0 67.83 92.95 1.05 o 3 3 0 1505.42 1480.86 15.85 o 4 3 0 526.03 519.24 6.76 o 5 3 0 39.92 38.07 1.18 o 6 3 0 0.14 0.99 0.48 o 7 3 0 190.04 193.31 8.82 o 0 4 0 4257.93 4020.65 51.65 o 2 4 0 2348.88 2394.59 19.39 o 3 4 0 463.65 489.10 7.59 o 4 4 0 164.66 183.97 4.51 o 5 4 0 211.37 216.63 2.67 o 6 4 0 289.78 304.88 9.88 o 7 4 0 214.21 212.16 5.34 o 1 5 0 1413.35 1489.88 17.35 o 2 5 0 226.97 188.00 1.52 o 3 5 0 259.10 241.33 6.33 o 4 5 0 744.43 749.81 11.53 o 5 5 0 342.62 342.14 5.76 o 6 5 0 64.63 67.72 2.54 o 7 5 0 70.24 63.80 2.78 o 0 6 0 2.67 1.14 0.36 o 1 6 0 639.10 687.12 6.05 o 2 6 0 2612.15 2606.47 17.47 o 3 6 0 43.05 44.80 1.42 o 4 6 0 1515.67 1596.15 17.27 o 5 6 0 53.88 62.97 1.65 o 6 6 0 54.25 54.87 1.79 o 1 7 0 169.32 158.06 1.68 o 2 7 0 102.22 76.48 1.02 o 3 7 0 1.34 2.06 0.35 o 4 7 0 657.17 669.20 7.85 o 5 7 0 203.60 209.01 4.60 o 6 7 0 166.98 154.30 14.96 o 0 8 0 260.60 248.28 3.22 o 1 8 0 153.37 177.65 3.16 o 2 8 0 699.31 685.62 8.76 o 3 8 0 403.27 393.99 3.91 o 4 8 0 21.64 25.46 1.00 o 5 8 0 27.56 29.05 1.24 o 6 8 0 41.93 42.69 1.50 o 1 9 0 333.04 291.12 3.50 o 2 9 0 279.18 251.14 6.06 o 3 9 0 1366.93 1362.31 13.08 o 4 9 0 789.65 798.19 8.91 o 5 9 0 5.40 5.69 0.57 o 6 9 0 5.20 6.99 0.90 o 0 10 0 285.35 279.36 6.13 o 1 10 0 443.97 445.68 7.13 o 2 10 0 103.53 97.09 2.56 o 3 10 0 18.66 19.36 0.89 o 4 10 0 41.40 46.10 1.25 o 5 10 0 198.13 215.46 2.89 o 6 10 0 185.06 176.20 3.63 o 1 11 0 13.88 14.82 0.56 o 2 11 0 107.10 105.82 2.96 o 3 11 0 0.21 0.66 0.27 o 4 11 0 57.11 60.34 3.44 o 5 11 0 5.67 4.69 0.55 o 0 12 0 819.06 775.57 18.30 o 1 12 0 34.91 30.32 1.56 o 2 12 0 445.01 462.36 12.15 o 3 12 0 247.31 234.06 8.66 o 4 12 0 18.99 20.50 0.90 o 5 12 0 1.31 1.59 0.48 o 1 13 0 48.33 45.44 1.28 o 2 13 0 666.84 692.19 12.92 o 3 13 0 825.92 863.69 24.85 o 4 13 0 155.53 159.65 2.70 o 5 13 0 22.94 22.90 1.67 o 0 14 0 225.04 228.75 10.51 o 1 14 0 3.92 3.84 0.52 o 2 14 0 68.77 69.96 1.69 o 3 14 0 6.56 8.61 0.75 o 4 14 0 5.77 6.54 0.85 o 1 15 0 71.23 77.85 3.75 o 2 15 0 20.65 19.33 1.29 o 3 15 0 25.03 25.88 1.39 o 4 15 0 189.90 191.58 5.25 o 0 16 0 322.93 343.60 8.59 o 1 16 0 33.29 31.61 2.93 o 2 16 0 76.30 82.50 2.52 o 3 16 0 118.83 113.72 12.75 o 1 17 0 76.56 75.92 3.25 o 2 17 0 334.21 343.78 13.63 o 3 17 0 78.64 88.04 7.57 o 0 18 0 88.72 101.22 4.32 o 1 18 0 76.99 76.68 3.08 o 2 18 0 0.75 0.42 0.65 o -7 1 1 189.85 184.43 7.62 o -6 1 1 220.84 207.60 4.86 o -5 1 1 869.45 865.40 10.96 o -4 1 1 620.33 591.75 5.58 o -3 1 1 2138.86 2069.69 14.88 o -2 1 1 1899.26 2056.81 11.32 o -1 1 1 176.12 187.78 1.60 o 0 1 1 619.20 623.72 6.36 o 1 1 1 502.42 545.17 4.83 o 2 1 1 1791.94 1861.70 15.15 o 3 1 1 4237.84 4283.18 36.53 o 4 1 1 487.81 508.71 8.43 o 5 1 1 0.43 0.72 0.55 o 6 1 1 2.62 3.61 0.90 o 7 1 1 86.94 84.95 3.45 o -7 2 1 84.13 80.39 2.27 o -6 2 1 2.87 3.37 0.51 o -5 2 1 8.88 10.28 0.81 o -4 2 1 0.29 0.38 0.27 o -3 2 1 133.85 136.46 1.56 o -2 2 1 985.26 1008.37 8.31 o -1 2 1 1234.84 1284.88 7.32 o 0 2 1 709.28 672.96 4.64 o 1 2 1 951.61 994.53 8.90 o 2 2 1 258.44 239.69 2.83 o 3 2 1 1359.35 1409.72 20.91 o 4 2 1 642.74 660.00 5.09 o 5 2 1 165.89 154.29 3.10 o 6 2 1 17.50 16.85 1.26 o 7 2 1 6.02 7.46 2.09 o -7 3 1 60.00 57.89 3.40 o -6 3 1 0.00 0.62 0.59 o -5 3 1 678.40 725.95 7.05 o -4 3 1 496.10 463.36 5.71 o -3 3 1 465.49 481.55 6.58 o -2 3 1 15.82 13.44 0.40 o 0 3 1 2979.68 3034.44 40.58 o 2 3 1 341.05 361.04 2.22 o 3 3 1 10.56 12.26 0.50 o 4 3 1 313.80 324.63 4.93 o 5 3 1 63.60 63.20 1.78 o 6 3 1 9.26 7.90 0.77 o 7 3 1 0.68 1.70 0.75 o -7 4 1 0.20 0.47 0.53 o -6 4 1 174.70 178.92 4.75 o -5 4 1 285.52 280.71 3.86 o -4 4 1 88.33 87.36 1.68 o -3 4 1 51.44 47.50 1.49 o -2 4 1 151.60 161.77 1.51 o 0 4 1 10055.58 9587.13 67.68 o 1 4 1 2085.68 2258.47 27.87 o 2 4 1 1557.91 1665.95 16.06 o 3 4 1 101.29 106.50 1.62 o 4 4 1 69.34 50.14 1.55 o 5 4 1 353.08 328.29 4.15 o 6 4 1 36.00 42.09 1.51 o 7 4 1 31.46 22.85 3.61 o -7 5 1 1.72 1.02 0.93 o -6 5 1 0.94 1.20 0.49 o -5 5 1 319.96 315.43 5.72 o -4 5 1 2098.91 2120.52 20.09 o -3 5 1 1111.03 997.21 11.81 o -2 5 1 865.10 906.55 4.54 o -1 5 1 1211.20 1266.72 10.20 o 0 5 1 623.41 713.80 7.33 o 1 5 1 767.31 768.35 6.68 o 2 5 1 4227.77 4317.27 18.89 o 3 5 1 767.70 823.28 9.85 o 4 5 1 214.34 213.75 3.03 o 5 5 1 31.84 29.21 1.14 o 6 5 1 27.51 25.37 1.20 o -6 6 1 11.10 10.13 0.64 o -5 6 1 30.79 28.68 1.00 o -4 6 1 0.73 0.46 0.31 o -3 6 1 257.70 271.49 5.09 o -2 6 1 615.82 647.35 5.19 o -1 6 1 224.59 235.36 2.01 o 0 6 1 123.93 114.51 1.54 o 1 6 1 76.56 79.25 1.18 o 2 6 1 69.64 69.58 0.96 o 3 6 1 55.12 55.87 1.34 o 4 6 1 15.50 19.41 0.83 o 5 6 1 4.59 2.37 0.72 o 6 6 1 99.85 103.24 3.48 o -6 7 1 2.81 3.35 0.60 o -5 7 1 15.71 14.57 0.73 o -4 7 1 110.28 105.78 4.76 o -3 7 1 8.09 6.20 0.36 o -2 7 1 1561.27 1594.03 8.16 o -1 7 1 118.33 129.88 1.79 o 0 7 1 13.32 10.50 0.45 o 1 7 1 1115.82 1138.67 11.49 o 2 7 1 194.26 171.41 3.27 o 3 7 1 21.06 13.49 0.59 o 4 7 1 15.22 16.71 0.98 o 5 7 1 40.75 45.55 1.77 o 6 7 1 65.53 73.44 4.86 o -6 8 1 102.18 95.57 2.62 o -5 8 1 553.51 572.40 7.39 o -4 8 1 393.67 407.92 10.83 o -3 8 1 0.40 1.11 0.29 o -2 8 1 2729.70 2727.25 16.81 o -1 8 1 5011.53 5060.06 45.49 o 0 8 1 155.97 146.21 2.13 o 1 8 1 17.95 10.49 0.49 o 2 8 1 53.44 47.59 0.84 o 3 8 1 94.10 91.61 1.97 o 4 8 1 0.15 0.51 0.41 o 5 8 1 275.21 273.10 4.51 o 6 8 1 210.66 227.32 4.09 o -6 9 1 0.38 0.91 0.53 o -5 9 1 17.55 15.06 0.82 o -4 9 1 175.29 182.21 2.58 o -3 9 1 2140.73 2251.22 17.65 o -2 9 1 796.55 832.78 15.34 o -1 9 1 17.20 12.26 0.50 o 0 9 1 181.34 179.83 2.47 o 1 9 1 48.02 53.01 1.12 o 2 9 1 5.02 4.98 0.37 o 3 9 1 623.44 640.96 9.51 o 4 9 1 67.66 82.49 1.92 o 5 9 1 0.49 -0.16 0.51 o 6 9 1 43.13 45.50 1.78 o -6 10 1 19.97 22.00 1.12 o -5 10 1 60.95 61.43 1.51 o -4 10 1 704.06 756.67 8.38 o -3 10 1 12.79 10.28 0.52 o -2 10 1 899.99 887.04 18.01 o -1 10 1 26.10 21.05 0.65 o 0 10 1 236.42 210.21 3.30 o 1 10 1 483.23 494.33 10.41 o 2 10 1 144.28 134.97 3.89 o 3 10 1 136.49 121.38 5.08 o 4 10 1 220.44 213.33 4.18 o 5 10 1 2.96 2.62 0.55 o 6 10 1 54.01 49.78 3.17 o -5 11 1 455.44 449.72 9.00 o -4 11 1 82.48 86.58 2.20 o -3 11 1 347.45 358.38 7.25 o -2 11 1 13.37 14.11 0.63 o -1 11 1 17.23 19.10 0.74 o 0 11 1 277.57 266.07 4.42 o 1 11 1 409.53 376.97 11.35 o 2 11 1 557.45 539.68 8.76 o 3 11 1 151.03 148.26 4.35 o 4 11 1 58.80 54.09 2.65 o 5 11 1 77.14 84.24 2.03 o -5 12 1 0.01 0.18 0.49 o -4 12 1 64.89 67.35 1.94 o -3 12 1 1.41 1.69 0.38 o -2 12 1 200.78 180.86 8.17 o -1 12 1 206.54 179.09 6.08 o 0 12 1 455.27 412.28 7.49 o 1 12 1 17.54 18.78 0.71 o 2 12 1 78.19 80.59 1.92 o 3 12 1 44.99 41.32 1.32 o 4 12 1 231.02 238.18 9.21 o 5 12 1 36.42 42.96 2.02 o -5 13 1 100.01 99.71 4.47 o -4 13 1 15.07 12.64 0.88 o -3 13 1 249.00 253.21 10.15 o -2 13 1 236.71 248.23 3.23 o -1 13 1 31.09 33.55 1.14 o 0 13 1 1.65 0.88 0.23 o 1 13 1 109.29 111.60 2.12 o 2 13 1 0.13 0.49 0.38 o 3 13 1 131.20 124.56 4.40 o 4 13 1 1.18 1.19 0.57 o 5 13 1 276.51 260.08 4.65 o -4 14 1 16.84 22.41 1.24 o -3 14 1 22.58 22.11 1.31 o -2 14 1 82.47 88.86 2.60 o -1 14 1 739.00 767.02 25.23 o 0 14 1 408.15 372.19 10.49 o 1 14 1 422.63 416.46 9.34 o 2 14 1 6.80 8.62 0.67 o 3 14 1 223.35 222.54 8.43 o 4 14 1 92.63 96.61 7.90 o -4 15 1 10.46 12.31 1.12 o -3 15 1 2.28 4.13 0.71 o -2 15 1 87.94 86.25 4.02 o -1 15 1 11.66 13.10 0.92 o 0 15 1 15.04 16.33 1.65 o 1 15 1 164.73 168.03 9.17 o 2 15 1 82.69 79.97 3.89 o 3 15 1 79.55 78.43 2.09 o 4 15 1 0.15 0.96 0.69 o -3 16 1 32.75 30.05 1.59 o -2 16 1 54.55 56.32 2.16 o -1 16 1 200.08 206.53 5.05 o 0 16 1 40.09 39.75 1.87 o 1 16 1 327.99 343.06 4.81 o 2 16 1 202.15 212.98 4.46 o 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30.13 o 3 1 2 28.28 34.85 1.00 o 4 1 2 147.68 162.13 3.43 o 5 1 2 0.28 1.10 0.83 o 6 1 2 14.72 21.09 1.58 o 7 1 2 12.82 14.86 1.43 o -7 2 2 0.29 0.49 0.55 o -6 2 2 15.15 14.75 0.74 o -5 2 2 231.10 228.12 4.47 o -4 2 2 28.44 30.44 0.88 o -3 2 2 261.05 243.55 2.00 o -2 2 2 7.05 9.22 0.33 o -1 2 2 666.54 711.73 5.36 o 0 2 2 66.75 57.95 1.00 o 1 2 2 1042.12 1056.52 15.51 o 2 2 2 71.29 69.38 1.13 o 3 2 2 1280.24 1314.87 10.77 o 4 2 2 30.34 25.30 1.24 o 5 2 2 34.16 25.48 1.53 o 6 2 2 8.26 9.40 1.00 o -7 3 2 35.38 33.05 2.40 o -6 3 2 588.49 612.50 5.85 o -5 3 2 351.13 355.15 5.74 o -4 3 2 169.70 175.17 2.14 o -3 3 2 724.95 701.31 5.15 o -2 3 2 414.27 429.79 3.05 o -1 3 2 120.81 109.57 1.32 o 0 3 2 216.48 173.58 2.13 o 1 3 2 4974.20 5247.33 92.57 o 2 3 2 903.77 941.95 5.77 o 3 3 2 149.34 147.85 2.58 o 4 3 2 45.63 50.11 1.86 o 5 3 2 102.28 120.12 2.78 o 6 3 2 27.29 31.98 1.46 o -7 4 2 124.63 114.65 6.13 o -6 4 2 544.96 555.82 6.32 o -5 4 2 807.23 835.78 8.44 o -4 4 2 74.05 73.31 1.41 o -3 4 2 16.21 18.52 0.57 o -2 4 2 656.72 658.15 5.17 o -1 4 2 4066.40 4312.31 103.51 o 0 4 2 275.32 277.61 3.30 o 1 4 2 25.01 35.14 1.08 o 2 4 2 960.52 1115.87 8.06 o 3 4 2 0.46 1.35 0.37 o 4 4 2 4.11 6.98 0.78 o 5 4 2 77.72 85.73 2.42 o 6 4 2 5.89 6.71 0.88 o -7 5 2 15.40 13.87 1.07 o -6 5 2 13.88 12.01 0.67 o -5 5 2 21.66 23.93 0.85 o -4 5 2 32.44 34.89 1.03 o -3 5 2 54.03 55.23 1.40 o -2 5 2 1652.33 1807.27 11.43 o -1 5 2 18.79 34.11 0.68 o 0 5 2 216.49 212.32 3.85 o 1 5 2 76.98 83.08 1.17 o 2 5 2 531.40 528.44 3.33 o 3 5 2 0.47 0.99 0.35 o 4 5 2 48.74 49.29 1.83 o 5 5 2 40.75 37.61 1.61 o 6 5 2 47.72 49.45 1.86 o -6 6 2 12.81 14.30 0.71 o -5 6 2 32.13 36.08 1.11 o -4 6 2 256.35 284.28 3.03 o -3 6 2 274.04 273.73 6.34 o -2 6 2 3095.00 3274.11 23.24 o -1 6 2 1766.58 1736.90 11.92 o 0 6 2 652.27 662.09 10.53 o 1 6 2 254.32 267.32 3.20 o 2 6 2 485.16 457.26 6.55 o 3 6 2 188.85 166.74 4.15 o 4 6 2 618.71 616.76 6.10 o 5 6 2 128.20 126.96 2.95 o 6 6 2 0.01 -0.17 0.74 o -6 7 2 216.41 211.82 5.88 o -5 7 2 736.79 776.73 12.79 o -4 7 2 0.26 0.47 0.31 o -3 7 2 601.19 625.51 10.70 o -2 7 2 1364.43 1475.94 14.31 o -1 7 2 965.19 1077.58 10.19 o 0 7 2 2737.33 2597.49 21.71 o 1 7 2 2135.15 2108.05 18.39 o 2 7 2 166.45 187.38 3.08 o 3 7 2 5.09 3.28 0.37 o 4 7 2 16.83 13.14 0.98 o 5 7 2 76.18 76.19 2.42 o 6 7 2 295.28 302.36 12.30 o -6 8 2 14.18 14.85 0.77 o -5 8 2 21.10 20.49 1.35 o -4 8 2 808.79 814.70 9.37 o -3 8 2 167.49 160.85 3.81 o -2 8 2 76.75 70.50 1.18 o -1 8 2 674.77 702.73 12.54 o 0 8 2 305.32 300.62 2.92 o 1 8 2 1600.66 1694.37 16.48 o 2 8 2 390.98 410.81 9.44 o 3 8 2 20.96 18.50 0.81 o 4 8 2 14.10 11.62 0.74 o 5 8 2 94.54 95.93 4.36 o 6 8 2 0.31 0.84 0.62 o -6 9 2 223.06 202.15 7.17 o -5 9 2 215.61 225.92 3.71 o -4 9 2 5.03 5.80 0.49 o -3 9 2 7.15 7.30 0.43 o -2 9 2 292.16 307.36 4.05 o -1 9 2 660.14 721.32 10.60 o 0 9 2 204.18 159.21 2.83 o 1 9 2 1276.18 1250.81 20.17 o 2 9 2 94.18 99.04 2.67 o 3 9 2 202.35 192.59 2.53 o 4 9 2 31.15 27.75 1.58 o 5 9 2 325.45 315.78 13.56 o 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281.87 284.37 7.48 o -1 1 14 3.93 4.24 0.60 o 0 1 14 6.30 6.17 0.92 o -1 2 14 31.17 35.36 1.65 o