#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:26:09 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199117 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242140.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_2242140 _cell_angle_alpha 90.000 _cell_angle_beta 103.248 _cell_angle_gamma 90.000 _cell_length_a 11.2303 _cell_length_b 17.2036 _cell_length_c 18.1095 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.7484 _cod_data_source_file vn2128Isup4.hkl _cod_data_source_block I _shelx_title ' ok in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.33 _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' 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 -24 256.65 310.93 13.13 o 4 0 -24 616.18 745.18 14.44 o 3 1 -24 74.78 68.02 6.25 o 4 2 -24 214.16 213.74 16.16 o -1 1 -23 68.02 66.55 4.57 o 1 1 -23 712.30 838.27 18.34 o 3 1 -23 437.28 478.66 11.55 o 5 1 -23 498.86 606.20 9.96 o 7 1 -23 284.66 302.42 9.48 o 0 2 -23 174.78 206.14 8.71 o 2 2 -23 290.19 356.53 8.89 o 4 2 -23 135.17 125.28 7.76 o 6 2 -23 246.93 281.55 8.92 o 1 3 -23 77.77 127.56 8.32 o 3 3 -23 67.80 73.42 6.85 o 5 3 -23 58.61 51.65 4.82 o 7 3 -23 131.49 140.16 8.21 o 0 4 -23 247.32 266.13 13.63 o 2 4 -23 208.53 214.41 8.31 o 4 4 -23 277.23 293.48 8.34 o 6 4 -23 139.38 139.03 18.39 o 1 5 -23 33.46 31.26 4.91 o 3 5 -23 40.20 37.21 5.09 o 5 5 -23 31.48 27.11 5.14 o 2 6 -23 73.78 80.14 6.14 o 4 6 -23 55.21 68.49 4.89 o -2 0 -22 149.35 153.55 9.59 o 0 0 -22 166.22 162.73 8.22 o 2 0 -22 442.16 531.33 12.85 o 4 0 -22 647.12 748.89 13.14 o 6 0 -22 439.96 453.96 12.99 o 8 0 -22 275.27 262.90 12.70 o -1 1 -22 1.53 1.54 2.49 o 1 1 -22 41.50 63.82 8.29 o 3 1 -22 102.01 101.25 7.54 o 5 1 -22 204.21 238.12 8.06 o 7 1 -22 92.03 99.12 5.99 o 9 1 -22 8.32 11.48 5.79 o -2 2 -22 34.68 20.61 3.88 o 0 2 -22 445.49 480.92 18.51 o 2 2 -22 233.82 253.71 8.13 o 4 2 -22 172.45 164.07 7.52 o 6 2 -22 230.27 241.42 14.79 o 8 2 -22 371.82 393.08 14.29 o -1 3 -22 109.01 124.98 4.83 o 1 3 -22 457.01 502.12 8.81 o 3 3 -22 197.68 235.65 7.93 o 5 3 -22 238.32 266.03 7.97 o 7 3 -22 212.27 235.69 12.34 o -2 4 -22 19.31 25.95 3.75 o 0 4 -22 66.97 57.95 6.04 o 2 4 -22 10.53 22.79 4.61 o 4 4 -22 61.62 61.68 4.64 o 6 4 -22 91.66 88.87 6.09 o 8 4 -22 23.83 29.93 5.99 o -1 5 -22 186.99 190.34 10.83 o 1 5 -22 417.49 437.84 8.40 o 3 5 -22 733.43 851.17 9.50 o 5 5 -22 268.12 279.56 8.04 o 7 5 -22 294.95 338.52 10.82 o 0 6 -22 70.42 74.13 5.41 o 2 6 -22 257.08 279.69 19.26 o 4 6 -22 278.56 322.53 17.75 o 6 6 -22 0.51 -4.67 4.67 o 1 7 -22 19.59 20.50 7.21 o 3 7 -22 16.45 18.81 4.63 o 5 7 -22 172.11 165.83 8.32 o 7 7 -22 117.42 130.53 8.22 o 0 8 -22 177.14 208.31 15.00 o 2 8 -22 199.21 243.38 15.44 o 4 8 -22 264.01 292.04 14.28 o 6 8 -22 238.57 246.86 13.42 o 3 9 -22 60.57 70.53 7.93 o -3 1 -21 272.95 294.93 7.42 o -1 1 -21 244.35 266.64 6.60 o 1 1 -21 483.11 470.65 23.72 o 3 1 -21 187.40 217.49 8.72 o 5 1 -21 509.84 622.75 9.10 o 7 1 -21 285.01 319.26 8.57 o 9 1 -21 365.23 384.20 10.54 o -4 2 -21 552.27 563.37 9.95 o -2 2 -21 199.74 202.03 6.07 o 0 2 -21 339.14 395.16 7.44 o 2 2 -21 220.86 235.97 7.70 o 4 2 -21 493.44 551.17 8.44 o 6 2 -21 213.12 241.64 7.91 o 8 2 -21 266.73 322.01 9.23 o 10 2 -21 16.00 11.07 5.26 o -3 3 -21 35.08 42.94 3.05 o -1 3 -21 89.03 90.88 5.50 o 1 3 -21 208.22 260.14 28.73 o 3 3 -21 144.05 130.57 7.13 o 5 3 -21 135.20 132.71 7.02 o 7 3 -21 161.68 176.48 7.80 o 9 3 -21 58.62 65.77 11.03 o -2 4 -21 324.32 357.06 8.97 o 0 4 -21 351.04 396.84 11.35 o 2 4 -21 974.55 1164.45 22.47 o 4 4 -21 470.50 525.95 8.38 o 6 4 -21 180.72 197.85 7.50 o 8 4 -21 434.74 513.17 25.26 o -3 5 -21 74.12 78.21 4.95 o -1 5 -21 20.72 19.12 4.09 o 1 5 -21 86.25 133.44 7.24 o 3 5 -21 110.79 152.07 22.79 o 5 5 -21 129.26 97.84 6.96 o 7 5 -21 0.90 -1.64 3.98 o 9 5 -21 66.43 76.73 8.37 o -2 6 -21 229.31 238.54 15.72 o 0 6 -21 215.05 220.34 8.39 o 2 6 -21 389.89 463.01 20.06 o 4 6 -21 204.52 231.57 23.66 o 6 6 -21 312.09 323.93 7.63 o 8 6 -21 438.48 490.61 21.43 o -1 7 -21 181.23 201.74 6.20 o 1 7 -21 336.27 411.11 7.98 o 3 7 -21 288.89 328.17 14.43 o 5 7 -21 303.30 310.35 7.48 o 7 7 -21 296.11 347.20 16.52 o -2 8 -21 31.47 23.39 4.23 o 0 8 -21 2.33 4.30 5.02 o 2 8 -21 1.84 -0.29 6.92 o 4 8 -21 134.55 151.84 8.08 o 6 8 -21 114.29 118.57 13.56 o 8 8 -21 20.85 17.02 7.50 o -1 9 -21 90.79 89.19 17.02 o 1 9 -21 224.95 206.89 18.90 o 3 9 -21 116.76 135.88 13.13 o 5 9 -21 327.23 311.41 19.19 o 7 9 -21 216.47 225.50 13.56 o 0 10 -21 20.92 28.84 8.08 o 2 10 -21 31.88 27.55 7.93 o 4 10 -21 140.41 145.41 12.98 o 6 10 -21 74.65 84.38 8.22 o 3 11 -21 135.37 137.61 14.57 o -4 0 -20 705.95 637.23 37.26 o -2 0 -20 164.49 174.15 6.59 o 0 0 -20 600.77 643.92 29.75 o 2 0 -20 967.18 1024.01 54.78 o 4 0 -20 808.96 938.80 12.86 o 6 0 -20 820.67 950.77 13.58 o 8 0 -20 529.36 609.83 12.70 o 10 0 -20 107.19 110.35 11.25 o -5 1 -20 213.47 196.62 6.35 o -3 1 -20 221.84 203.38 4.02 o -1 1 -20 144.76 147.36 4.56 o 1 1 -20 249.63 262.85 13.22 o 3 1 -20 97.30 92.19 6.57 o 5 1 -20 382.31 453.98 7.91 o 7 1 -20 17.65 14.64 4.13 o 9 1 -20 34.94 25.04 6.35 o -4 2 -20 7.43 11.41 3.38 o -2 2 -20 269.33 300.65 7.27 o 0 2 -20 396.10 457.24 10.96 o 2 2 -20 103.42 107.52 6.78 o 4 2 -20 155.60 185.21 12.19 o 6 2 -20 256.02 286.18 9.49 o 8 2 -20 627.48 706.02 11.67 o 10 2 -20 117.44 102.70 8.08 o -5 3 -20 228.08 249.20 10.89 o -3 3 -20 687.08 679.48 10.97 o -1 3 -20 296.86 295.48 5.77 o 1 3 -20 902.57 953.00 16.10 o 3 3 -20 252.88 279.62 7.27 o 5 3 -20 702.38 796.51 12.71 o 7 3 -20 607.69 742.62 9.13 o 9 3 -20 543.87 620.70 20.50 o -4 4 -20 86.47 70.83 4.25 o -2 4 -20 26.62 28.65 3.13 o 0 4 -20 37.15 54.96 8.63 o 2 4 -20 134.75 148.02 6.90 o 4 4 -20 11.77 6.05 7.86 o 6 4 -20 68.30 74.34 11.39 o 8 4 -20 35.66 44.69 4.43 o 10 4 -20 27.13 37.93 11.68 o -3 5 -20 165.36 174.84 5.92 o -1 5 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118.44 112.66 12.69 o 4 10 -20 52.02 40.82 6.92 o -1 11 -20 144.73 168.87 23.30 o 1 11 -20 213.06 225.07 17.75 o 3 11 -20 53.55 43.70 11.25 o 5 11 -20 101.72 87.12 9.38 o 7 11 -20 98.12 106.74 8.37 o 0 12 -20 89.08 80.89 6.51 o 2 12 -20 111.47 121.60 14.28 o 4 12 -20 24.07 13.70 6.78 o -5 1 -19 134.86 122.51 5.30 o -3 1 -19 657.27 688.60 8.35 o -1 1 -19 647.93 637.72 5.08 o 1 1 -19 917.22 927.97 25.82 o 3 1 -19 453.94 476.03 16.63 o 5 1 -19 795.54 888.88 8.73 o 7 1 -19 683.42 783.82 8.93 o 9 1 -19 379.08 400.86 8.41 o -6 2 -19 230.51 251.21 28.28 o -4 2 -19 397.73 361.33 5.58 o -2 2 -19 381.19 417.49 5.27 o 0 2 -19 146.93 186.94 6.33 o 2 2 -19 180.85 208.56 4.19 o 4 2 -19 366.04 419.62 7.07 o 6 2 -19 222.67 297.17 8.95 o 8 2 -19 316.45 387.68 11.54 o 10 2 -19 165.99 164.31 12.12 o -5 3 -19 96.93 101.71 7.31 o -3 3 -19 63.60 67.05 5.34 o -1 3 -19 75.19 87.91 6.31 o 1 3 -19 479.53 504.11 12.60 o 3 3 -19 145.53 136.75 3.72 o 5 3 -19 83.35 102.29 6.20 o 7 3 -19 407.35 468.17 7.97 o 9 3 -19 32.16 36.64 6.13 o 11 3 -19 40.80 38.36 11.54 o -4 4 -19 297.14 286.83 14.65 o -2 4 -19 469.47 475.82 11.71 o 0 4 -19 1305.11 1336.45 27.82 o 2 4 -19 576.24 632.29 15.64 o 4 4 -19 577.15 629.80 22.67 o 6 4 -19 741.72 855.73 14.37 o 8 4 -19 1411.67 1527.16 29.44 o 10 4 -19 408.32 417.26 13.86 o -5 5 -19 10.86 11.51 6.27 o -3 5 -19 158.90 170.66 5.02 o -1 5 -19 5.92 12.20 2.61 o 1 5 -19 28.29 31.25 4.80 o 3 5 -19 225.92 252.65 6.62 o 5 5 -19 119.28 123.53 13.92 o 7 5 -19 1.63 5.19 3.71 o 9 5 -19 278.06 324.66 13.42 o 11 5 -19 30.45 20.05 7.07 o -4 6 -19 219.92 196.94 6.19 o -2 6 -19 221.41 234.81 6.27 o 0 6 -19 468.28 507.37 7.78 o 2 6 -19 700.62 754.37 16.96 o 4 6 -19 363.17 402.21 10.46 o 6 6 -19 466.00 487.26 11.62 o 8 6 -19 1049.51 1247.30 16.62 o 10 6 -19 148.76 132.28 12.41 o -5 7 -19 71.21 44.64 4.69 o -3 7 -19 180.28 181.43 5.07 o -1 7 -19 163.27 197.24 7.05 o 1 7 -19 601.52 625.41 11.47 o 3 7 -19 1151.75 1316.06 9.36 o 5 7 -19 785.01 873.68 16.76 o 7 7 -19 823.05 909.92 18.35 o 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366.94 11.14 o 1 3 -18 296.47 300.23 8.25 o 3 3 -18 150.90 182.70 7.73 o 5 3 -18 406.25 463.09 11.12 o 7 3 -18 498.62 590.28 9.07 o 9 3 -18 535.74 569.77 10.19 o 11 3 -18 179.78 169.80 11.83 o -6 4 -18 36.87 48.75 4.47 o -4 4 -18 70.48 59.46 3.86 o -2 4 -18 34.04 40.33 3.01 o 0 4 -18 145.67 158.22 5.64 o 2 4 -18 310.40 305.35 7.86 o 4 4 -18 17.36 21.45 5.34 o 6 4 -18 156.31 183.56 6.47 o 8 4 -18 12.18 10.63 5.98 o 10 4 -18 27.00 17.31 6.63 o -5 5 -18 229.43 227.96 13.42 o -3 5 -18 513.46 525.80 18.00 o -1 5 -18 1120.77 1204.36 38.23 o 1 5 -18 707.66 761.51 8.02 o 3 5 -18 298.29 341.98 5.55 o 5 5 -18 969.50 1110.72 15.03 o 7 5 -18 607.29 681.80 8.08 o 9 5 -18 922.46 1003.66 15.32 o -6 6 -18 72.49 55.34 4.89 o -4 6 -18 60.56 46.09 4.31 o -2 6 -18 359.20 393.11 10.51 o 0 6 -18 175.15 168.25 4.77 o 2 6 -18 422.13 432.80 5.03 o 4 6 -18 481.21 565.20 20.07 o 6 6 -18 272.00 303.92 6.69 o 8 6 -18 398.48 450.76 12.99 o 10 6 -18 39.16 37.64 7.36 o -5 7 -18 134.45 128.96 8.34 o -3 7 -18 54.69 45.78 3.38 o -1 7 -18 72.07 67.41 4.00 o 1 7 -18 372.89 385.29 5.80 o 3 7 -18 251.96 273.49 4.05 o 5 7 -18 96.90 86.56 5.92 o 7 7 -18 292.44 322.95 11.54 o 9 7 -18 353.52 411.16 14.00 o 11 7 -18 115.68 95.06 7.79 o -4 8 -18 173.31 151.11 10.83 o -2 8 -18 239.83 279.81 7.19 o 0 8 -18 678.65 766.75 25.56 o 2 8 -18 1467.84 1497.24 7.24 o 4 8 -18 402.14 410.49 33.85 o 6 8 -18 368.01 410.59 6.91 o 8 8 -18 883.89 999.38 15.60 o 10 8 -18 307.94 349.21 18.76 o -5 9 -18 11.89 16.58 6.35 o -3 9 -18 86.23 88.09 10.56 o -1 9 -18 119.15 126.73 16.50 o 1 9 -18 279.01 308.96 6.56 o 3 9 -18 18.39 16.24 3.62 o 5 9 -18 239.45 248.89 10.97 o 7 9 -18 80.35 93.46 10.96 o 9 9 -18 45.49 45.29 8.80 o -4 10 -18 199.62 207.18 19.83 o -2 10 -18 334.22 374.47 16.60 o 0 10 -18 456.94 496.94 7.58 o 2 10 -18 547.30 553.82 7.91 o 4 10 -18 371.70 375.40 11.98 o 6 10 -18 166.13 166.48 11.25 o 8 10 -18 329.27 381.55 13.28 o -3 11 -18 490.31 560.85 22.09 o -1 11 -18 401.95 455.80 27.50 o 1 11 -18 508.57 551.52 12.27 o 3 11 -18 159.09 163.01 11.97 o 5 11 -18 340.89 389.36 12.41 o 7 11 -18 180.34 200.53 12.12 o 9 11 -18 309.98 371.14 14.72 o -2 12 -18 28.00 21.78 5.77 o 0 12 -18 207.48 229.14 7.74 o 2 12 -18 126.06 144.64 6.64 o 4 12 -18 2.27 -5.91 5.91 o 6 12 -18 8.83 5.91 6.78 o 8 12 -18 6.59 -3.17 7.21 o -1 13 -18 175.04 187.61 9.18 o 1 13 -18 283.54 312.08 12.41 o 3 13 -18 383.27 475.98 14.43 o 5 13 -18 226.63 228.82 13.13 o 7 13 -18 162.04 146.85 12.98 o 0 14 -18 8.68 7.36 4.19 o 2 14 -18 38.06 35.19 4.76 o 6 14 -18 24.77 18.60 6.92 o 1 15 -18 31.84 22.84 8.29 o 3 15 -18 191.35 241.36 14.28 o -7 1 -17 42.24 33.72 2.84 o -5 1 -17 458.34 425.39 10.19 o -3 1 -17 741.30 702.60 6.55 o -1 1 -17 1472.93 1483.25 11.45 o 1 1 -17 2683.27 2701.01 63.65 o 3 1 -17 3451.83 3568.08 173.10 o 5 1 -17 2639.15 3106.80 12.36 o 7 1 -17 574.52 675.36 8.01 o 9 1 -17 943.26 1086.79 10.62 o -6 2 -17 73.20 80.85 5.70 o -4 2 -17 448.54 406.38 14.40 o -2 2 -17 184.39 187.98 11.33 o 0 2 -17 593.76 597.02 6.25 o 2 2 -17 1331.49 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