#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:26:29 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242141.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_2242141 _cell_angle_alpha 90.000 _cell_angle_beta 96.353 _cell_angle_gamma 90.000 _cell_length_a 4.8722 _cell_length_b 12.0436 _cell_length_c 21.9803 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7685 _cod_data_source_file hb76891_P21_nsup2.hkl _cod_data_source_block 1_P2~1~_n _shelx_title ' 91bn_red in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.02 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 3556.79 3955.93 34.00 o 4 0 0 160.10 206.31 14.71 o 6 0 0 188.85 150.79 170.61 o 1 1 0 0.25 20.34 5.24 o 2 1 0 151.91 148.92 6.17 o 3 1 0 545.08 638.82 18.58 o 4 1 0 41.11 41.55 6.74 o 5 1 0 776.05 408.08 111.53 o 6 1 0 58.70 26.06 121.13 o 0 2 0 6522.69 5494.67 55.05 o 1 2 0 44.83 54.30 4.52 o 2 2 0 3.13 26.04 6.04 o 3 2 0 336.62 342.73 13.10 o 4 2 0 189.73 205.27 24.62 o 5 2 0 6.03 39.94 49.48 o 6 2 0 38.47 164.61 258.39 o 1 3 0 1106.75 1283.60 39.33 o 2 3 0 734.54 790.02 21.85 o 3 3 0 229.55 311.23 15.63 o 4 3 0 52.57 93.89 22.43 o 5 3 0 16.94 55.08 133.05 o 6 3 0 57.66 96.07 120.24 o 0 4 0 1154.54 1188.72 56.27 o 1 4 0 605.56 590.68 16.36 o 2 4 0 340.57 246.97 9.32 o 3 4 0 50.35 42.90 10.31 o 4 4 0 555.75 553.87 33.05 o 5 4 0 93.55 126.32 64.44 o 6 4 0 3.29 189.88 126.58 o 1 5 0 1000.89 843.59 15.59 o 2 5 0 1777.77 1948.15 51.19 o 3 5 0 148.32 127.51 17.32 o 4 5 0 2.29 2.03 21.57 o 5 5 0 0.05 -1.15 59.58 o 0 6 0 238.09 261.63 17.43 o 1 6 0 743.71 761.73 25.27 o 2 6 0 20.01 18.54 5.90 o 3 6 0 44.46 73.18 18.24 o 4 6 0 462.26 459.06 73.78 o 5 6 0 5.79 -31.51 83.85 o 1 7 0 289.77 380.44 16.61 o 2 7 0 290.81 298.13 15.63 o 3 7 0 429.49 453.82 16.12 o 4 7 0 549.77 548.75 38.17 o 5 7 0 16.54 17.33 51.19 o 0 8 0 55.35 51.13 21.54 o 1 8 0 13.19 58.79 11.64 o 2 8 0 513.81 593.36 15.98 o 3 8 0 72.27 155.93 29.39 o 4 8 0 810.15 783.06 69.38 o 5 8 0 113.81 259.22 60.74 o 1 9 0 674.40 839.25 26.86 o 2 9 0 0.64 32.94 12.75 o 3 9 0 120.66 246.94 48.40 o 4 9 0 748.62 685.98 57.67 o 5 9 0 174.70 138.53 58.99 o 0 10 0 4099.03 3650.33 127.59 o 1 10 0 0.30 65.46 18.05 o 2 10 0 239.73 276.75 19.09 o 3 10 0 13.34 30.86 29.64 o 4 10 0 200.05 180.00 56.07 o 1 11 0 184.62 195.15 26.64 o 2 11 0 526.35 532.52 25.52 o 3 11 0 0.10 -7.50 20.81 o 4 11 0 19.06 138.80 56.72 o 0 12 0 79.79 252.14 80.17 o 1 12 0 25.56 124.53 19.37 o 2 12 0 85.12 79.42 19.84 o 3 12 0 192.99 199.76 29.00 o 4 12 0 19.97 49.96 57.59 o 1 13 0 0.80 65.73 19.41 o 2 13 0 168.45 252.71 25.66 o 3 13 0 118.11 118.30 29.14 o 0 14 0 28.56 101.50 28.67 o 1 14 0 11.78 7.55 23.87 o 2 14 0 76.65 192.50 30.95 o 1 15 0 11.58 56.35 21.41 o -5 0 1 24.95 74.23 36.31 o -3 0 1 339.46 352.88 18.24 o -1 0 1 10805.18 10512.51 46.02 o 1 0 1 1684.75 1442.79 15.28 o 3 0 1 99.35 75.86 10.47 o 5 0 1 735.83 372.10 159.31 o -6 1 1 182.48 125.21 121.07 o -5 1 1 436.81 502.38 90.68 o -4 1 1 262.05 212.32 24.64 o -3 1 1 147.44 168.96 7.86 o -2 1 1 93.24 45.26 5.42 o -1 1 1 40.23 57.85 6.16 o 1 1 1 2.75 9.75 2.88 o 2 1 1 1108.24 985.79 10.62 o 3 1 1 731.85 805.94 11.49 o 4 1 1 59.70 44.26 5.86 o 5 1 1 117.30 254.75 55.49 o 6 1 1 2.51 -106.07 123.42 o -6 2 1 4.99 164.71 117.07 o -5 2 1 11.60 98.86 71.77 o -4 2 1 0.26 17.11 7.73 o -3 2 1 3035.92 3119.32 49.41 o -2 2 1 341.61 301.97 18.61 o -1 2 1 1246.05 1641.73 32.96 o 0 2 1 12667.00 11578.84 99.50 o 1 2 1 550.59 852.35 11.98 o 2 2 1 246.15 214.96 12.32 o 3 2 1 435.25 535.17 33.10 o 4 2 1 707.86 678.95 25.76 o 5 2 1 89.78 198.61 140.19 o 6 2 1 12.48 120.68 126.30 o -6 3 1 8.20 -120.91 120.91 o -5 3 1 268.22 564.84 43.97 o -4 3 1 2.60 35.95 19.63 o -3 3 1 122.57 146.36 12.04 o -2 3 1 2812.92 3259.97 33.01 o -1 3 1 29.77 28.95 4.07 o 0 3 1 927.37 1037.65 16.02 o 1 3 1 208.26 184.84 7.38 o 2 3 1 259.03 258.77 7.01 o 3 3 1 466.98 478.51 25.78 o 4 3 1 345.34 388.41 28.24 o 5 3 1 242.51 369.37 72.25 o 6 3 1 57.49 225.15 130.48 o -6 4 1 2.21 -33.87 201.09 o -5 4 1 42.35 124.41 32.06 o -4 4 1 11.68 36.32 19.65 o -3 4 1 786.43 867.93 38.95 o -2 4 1 743.04 839.26 35.59 o -1 4 1 253.25 260.18 8.02 o 0 4 1 1249.80 1128.82 19.37 o 1 4 1 1776.22 2003.36 32.74 o 2 4 1 30.63 27.70 5.99 o 3 4 1 445.47 500.60 18.80 o 4 4 1 1.78 33.78 30.27 o 5 4 1 83.64 122.95 234.24 o 6 4 1 60.70 -44.34 122.15 o -5 5 1 0.03 4.01 102.06 o -4 5 1 817.30 957.29 83.74 o -3 5 1 6.14 -1.75 24.64 o -2 5 1 2707.42 3184.59 34.04 o -1 5 1 531.77 559.05 13.42 o 0 5 1 474.24 466.33 14.09 o 1 5 1 936.99 958.77 15.96 o 2 5 1 535.68 622.25 38.07 o 3 5 1 22.62 31.04 19.91 o 4 5 1 599.58 544.99 57.15 o 5 5 1 10.46 -2.19 62.91 o -5 6 1 12.69 119.21 65.81 o -4 6 1 224.93 204.50 37.56 o -3 6 1 5.96 28.74 22.42 o -2 6 1 3.10 89.94 20.57 o -1 6 1 550.84 584.04 16.62 o 0 6 1 192.38 177.49 11.91 o 1 6 1 535.80 657.64 22.67 o 2 6 1 463.93 422.94 26.50 o 3 6 1 254.13 211.79 31.17 o 4 6 1 115.59 157.80 65.78 o 5 6 1 0.67 63.94 48.37 o -5 7 1 51.94 86.05 72.76 o -4 7 1 278.20 216.02 27.76 o -3 7 1 14.99 31.98 11.08 o -2 7 1 86.54 147.87 13.63 o -1 7 1 0.02 8.07 8.80 o 0 7 1 7.27 16.37 8.98 o 1 7 1 31.94 71.64 10.21 o 2 7 1 236.97 227.09 14.27 o 3 7 1 615.19 593.40 33.48 o 4 7 1 667.31 615.87 58.55 o 5 7 1 31.57 45.34 53.17 o -5 8 1 14.18 85.47 56.73 o -4 8 1 421.08 425.35 44.22 o -3 8 1 497.49 465.89 38.56 o -2 8 1 116.22 224.11 18.30 o -1 8 1 27.98 50.95 11.31 o 0 8 1 151.12 141.22 18.01 o 1 8 1 609.37 537.05 18.23 o 2 8 1 199.56 230.64 15.62 o 3 8 1 93.20 103.37 31.40 o 4 8 1 820.52 912.70 42.85 o 5 8 1 16.02 177.07 60.30 o -5 9 1 4.27 76.63 39.29 o -4 9 1 468.13 589.04 229.78 o -3 9 1 5.17 106.70 41.41 o -2 9 1 235.24 233.79 13.20 o -1 9 1 1332.26 1384.00 44.03 o 0 9 1 1453.76 1348.81 40.25 o 1 9 1 593.91 585.17 21.22 o 2 9 1 51.09 43.75 9.83 o 3 9 1 465.64 441.12 32.59 o 4 9 1 49.49 186.95 53.40 o 5 9 1 1.85 101.27 55.37 o -4 10 1 80.12 124.66 58.64 o -3 10 1 41.60 3.96 46.01 o -2 10 1 17.56 100.39 19.56 o -1 10 1 9.87 50.73 17.44 o 1 10 1 371.67 480.57 25.32 o 2 10 1 1.06 101.02 24.75 o 3 10 1 11.08 16.30 18.66 o 4 10 1 15.95 3.07 47.28 o -4 11 1 0.86 98.03 59.66 o -3 11 1 12.98 68.35 34.94 o -2 11 1 38.59 158.91 30.60 o -1 11 1 0.27 180.21 28.15 o 1 11 1 210.43 231.22 20.18 o 2 11 1 247.17 580.62 58.27 o 3 11 1 4.01 36.30 23.51 o 4 11 1 14.79 1.74 93.61 o -4 12 1 39.03 146.04 66.30 o -3 12 1 78.16 131.46 31.33 o -2 12 1 0.01 55.24 18.15 o -1 12 1 47.92 60.90 19.56 o 1 12 1 368.14 321.17 23.30 o 2 12 1 36.08 51.58 18.58 o 3 12 1 9.66 40.80 25.02 o 4 12 1 46.63 91.78 58.13 o -3 13 1 108.81 175.66 34.41 o -2 13 1 38.03 132.71 22.78 o -1 13 1 97.14 138.32 20.48 o 0 13 1 123.15 127.27 19.77 o 1 13 1 42.15 113.65 25.02 o 2 13 1 362.44 394.75 28.99 o 3 13 1 1.11 72.97 26.29 o -2 14 1 64.85 244.34 36.36 o -1 14 1 103.26 144.38 19.94 o 0 14 1 27.42 104.05 22.05 o 1 14 1 9.88 35.65 20.03 o 2 14 1 128.44 139.97 70.34 o -1 15 1 21.78 57.08 31.85 o 0 15 1 130.49 143.24 34.09 o 1 15 1 5.60 53.54 28.18 o -6 0 2 79.87 389.65 191.08 o -4 0 2 1.26 35.55 18.46 o -2 0 2 307.28 278.44 10.48 o 2 0 2 4255.29 5277.46 33.63 o 4 0 2 549.41 527.39 69.68 o 6 0 2 0.89 248.04 186.70 o -6 1 2 0.34 -81.11 126.34 o -5 1 2 0.34 56.09 46.77 o -4 1 2 112.36 108.21 16.87 o -3 1 2 1087.98 1266.43 32.74 o -2 1 2 221.55 267.84 9.37 o -1 1 2 35.35 9.63 3.85 o 0 1 2 2931.08 2488.94 101.54 o 1 1 2 63.90 24.16 2.65 o 2 1 2 1602.58 1604.92 13.57 o 3 1 2 0.49 6.49 4.33 o 4 1 2 461.78 470.61 41.29 o 5 1 2 44.45 82.32 50.69 o 6 1 2 10.96 47.52 122.73 o -6 2 2 23.58 251.60 124.39 o -5 2 2 499.45 621.44 56.81 o -4 2 2 229.17 285.62 15.56 o -3 2 2 758.25 791.24 18.99 o -2 2 2 383.75 528.91 16.20 o -1 2 2 2002.99 2058.20 13.57 o 0 2 2 3258.39 2650.13 15.74 o 1 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22.63 o 0 12 2 206.58 279.29 31.29 o 1 12 2 53.48 128.02 19.41 o 2 12 2 4.67 189.47 23.24 o 3 12 2 43.93 61.35 41.91 o -3 13 2 23.39 178.11 32.00 o -2 13 2 56.48 92.72 20.20 o -1 13 2 45.65 129.90 21.17 o 0 13 2 65.36 109.29 48.51 o 1 13 2 214.20 230.80 22.70 o 2 13 2 24.08 109.18 23.11 o 3 13 2 0.88 22.92 24.05 o -2 14 2 235.37 332.33 40.92 o -1 14 2 77.22 134.74 21.24 o 0 14 2 121.36 165.34 23.81 o 1 14 2 10.14 65.55 46.51 o 2 14 2 8.20 87.85 27.68 o -1 15 2 90.75 75.19 21.83 o 0 15 2 26.97 114.56 25.85 o 1 15 2 42.75 105.29 26.15 o -5 0 3 1343.41 1592.68 93.94 o -3 0 3 552.52 540.44 16.41 o -1 0 3 13573.79 13305.39 41.97 o 1 0 3 541.74 847.91 28.45 o 3 0 3 153.44 162.91 11.47 o 5 0 3 69.20 -57.69 132.51 o -6 1 3 118.88 64.01 241.48 o -5 1 3 843.02 978.67 114.50 o -4 1 3 38.59 26.70 5.53 o -3 1 3 608.54 624.71 15.37 o -2 1 3 35.91 12.41 4.73 o -1 1 3 93.89 120.80 3.95 o 0 1 3 743.11 488.68 8.56 o 1 1 3 200.08 238.69 5.45 o 2 1 3 982.13 971.55 12.69 o 3 1 3 50.08 65.94 8.08 o 4 1 3 41.10 45.65 9.61 o 5 1 3 144.17 254.68 59.09 o 6 1 3 40.73 3.25 125.84 o -6 2 3 0.03 255.11 120.27 o -5 2 3 1.03 75.99 44.70 o -4 2 3 124.22 163.99 14.83 o -3 2 3 98.99 135.87 11.74 o -2 2 3 866.07 875.61 12.53 o -1 2 3 1276.24 1097.08 11.00 o 0 2 3 506.84 462.51 7.02 o 1 2 3 1753.22 1502.32 15.83 o 2 2 3 5008.34 5306.38 35.44 o 3 2 3 13.95 11.69 6.84 o 4 2 3 602.62 458.69 70.36 o 5 2 3 113.97 157.29 86.25 o 6 2 3 150.77 36.06 129.02 o -6 3 3 60.29 202.47 130.87 o -5 3 3 70.60 159.26 56.62 o -4 3 3 3.25 -0.22 6.11 o -3 3 3 1172.03 1231.95 29.00 o -2 3 3 1195.05 1170.75 32.41 o -1 3 3 744.45 666.88 11.78 o 0 3 3 99.13 169.93 7.00 o 1 3 3 2891.04 2909.04 21.08 o 2 3 3 10.98 26.79 3.80 o 3 3 3 1334.41 1106.17 83.28 o 4 3 3 1859.31 1592.20 104.86 o 5 3 3 220.46 164.10 173.88 o 6 3 3 23.23 -140.87 140.87 o -6 4 3 68.39 149.87 112.81 o -5 4 3 480.17 587.90 50.54 o -4 4 3 297.65 333.59 23.93 o -3 4 3 131.45 120.54 21.37 o -2 4 3 704.08 695.04 29.15 o -1 4 3 68.90 25.77 5.48 o 0 4 3 694.10 666.07 12.57 o 1 4 3 510.65 603.40 12.16 o 2 4 3 368.22 391.80 13.15 o 3 4 3 35.58 53.11 9.58 o 4 4 3 384.42 311.38 21.36 o 5 4 3 17.49 117.06 81.73 o -6 5 3 3.75 111.46 76.04 o -5 5 3 0.69 22.28 39.95 o -4 5 3 141.60 146.23 22.75 o -3 5 3 29.66 38.36 17.03 o -2 5 3 885.43 909.67 46.19 o -1 5 3 506.25 482.13 12.32 o 0 5 3 175.61 205.00 9.82 o 1 5 3 0.34 9.28 7.10 o 2 5 3 419.84 253.15 28.47 o 3 5 3 7.16 21.67 11.85 o 4 5 3 33.52 27.15 14.19 o 5 5 3 32.34 244.25 79.34 o -5 6 3 84.41 121.00 37.51 o -4 6 3 53.96 48.11 17.20 o -3 6 3 52.31 71.26 17.05 o -2 6 3 487.24 624.36 21.50 o -1 6 3 651.29 583.10 17.71 o 0 6 3 192.08 185.22 10.61 o 1 6 3 12.52 15.29 9.56 o 2 6 3 909.14 794.79 28.75 o 3 6 3 0.69 -8.34 10.51 o 4 6 3 66.78 211.49 61.78 o 5 6 3 52.88 182.21 77.26 o -5 7 3 10.22 82.94 51.86 o -4 7 3 107.18 102.58 20.10 o -3 7 3 133.06 111.20 14.65 o -2 7 3 1375.86 1597.13 29.66 o -1 7 3 160.94 120.53 10.59 o 0 7 3 0.92 16.15 10.52 o 1 7 3 1725.51 1622.77 26.13 o 2 7 3 5.79 -5.43 9.40 o 3 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