#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019734.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2019734 _cell_angle_alpha 95.157 _cell_angle_beta 103.433 _cell_angle_gamma 107.007 _cell_length_a 9.3962 _cell_length_b 10.5582 _cell_length_c 15.1285 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ov3055Vsup2.hkl _cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' MS530' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 83.79 135.01 6.90 o 2 0 0 1903.28 1759.67 93.82 o 3 0 0 4441.39 4270.06 114.49 o 4 0 0 19632.96 20440.94 537.94 o 5 0 0 98.60 91.32 19.34 o 6 0 0 2129.70 2075.30 63.22 o 7 0 0 232.86 218.15 46.30 o 8 0 0 685.62 785.91 92.12 o 9 0 0 7.32 -6.19 48.86 o 10 0 0 690.82 798.97 60.56 o -10 1 0 475.78 516.23 64.08 o -9 1 0 122.25 151.59 57.03 o -8 1 0 10.48 12.86 50.66 o -7 1 0 904.10 715.66 83.69 o -6 1 0 5086.03 4742.55 137.59 o -5 1 0 69.63 43.14 27.42 o -4 1 0 3579.69 3529.06 96.02 o -3 1 0 6723.96 7874.55 208.73 o -2 1 0 35.86 7.49 6.42 o -1 1 0 4463.78 6464.54 173.83 o 0 1 0 26633.64 35925.04 1493.19 o 1 1 0 245.45 279.24 12.90 o 2 1 0 7038.13 7901.73 409.87 o 3 1 0 13913.06 14436.93 670.31 o 4 1 0 12525.96 12349.73 326.66 o 5 1 0 1979.49 2129.45 81.55 o 6 1 0 729.16 766.28 32.76 o 7 1 0 2529.35 2398.83 104.17 o 8 1 0 231.71 242.57 49.20 o 9 1 0 579.87 653.03 71.91 o -10 2 0 17.07 -20.24 43.47 o -9 2 0 487.66 532.42 66.62 o -8 2 0 86.71 27.16 27.11 o -7 2 0 5.59 62.91 29.93 o -6 2 0 4513.57 4445.79 123.46 o -5 2 0 1695.66 1949.32 65.57 o -4 2 0 1344.79 1341.20 40.73 o -3 2 0 2038.00 1842.38 104.51 o -2 2 0 60746.32 97091.28 2537.94 o -1 2 0 7358.26 11831.97 482.29 o 0 2 0 3567.23 5197.37 152.80 o 1 2 0 13667.62 15087.80 480.48 o 2 2 0 2213.18 2351.96 79.57 o 3 2 0 4043.34 3848.15 128.22 o 4 2 0 320.06 296.64 25.88 o 5 2 0 4288.48 3722.83 129.58 o 6 2 0 19.95 5.36 29.54 o 7 2 0 133.46 134.72 43.95 o 8 2 0 15.60 -20.05 52.30 o 9 2 0 507.75 612.16 60.62 o -10 3 0 9.58 32.72 45.41 o -9 3 0 8.01 -29.82 29.82 o -8 3 0 1275.17 1270.48 48.51 o -7 3 0 877.18 873.51 37.01 o -6 3 0 723.03 807.43 47.42 o -5 3 0 33.18 3.22 22.80 o -4 3 0 803.96 1197.97 37.37 o -3 3 0 141.22 131.48 11.58 o -1 3 0 828.67 1439.67 74.49 o 0 3 0 406.79 599.38 19.70 o 1 3 0 698.87 665.93 27.36 o 2 3 0 7585.68 8557.63 432.57 o 3 3 0 284.78 362.69 37.93 o 4 3 0 89.94 101.03 37.42 o 5 3 0 1224.11 944.00 50.43 o 6 3 0 36.87 15.95 34.09 o 7 3 0 49.06 56.86 36.42 o 8 3 0 235.84 311.54 95.91 o 9 3 0 269.06 275.94 59.90 o -10 4 0 205.59 170.67 46.30 o -9 4 0 103.09 50.77 38.23 o -8 4 0 6990.10 6996.35 355.93 o -7 4 0 227.93 213.42 24.98 o -6 4 0 491.53 505.22 36.65 o -5 4 0 1186.85 1260.02 40.94 o -4 4 0 16080.24 21118.07 555.58 o -2 4 0 5600.30 8235.16 263.35 o -1 4 0 3176.87 5131.48 137.04 o 0 4 0 7532.30 9599.22 253.17 o 1 4 0 29.28 109.30 16.13 o 2 4 0 1983.75 2234.61 78.64 o 3 4 0 620.37 721.22 37.85 o 4 4 0 1265.60 1454.51 61.61 o 5 4 0 69.01 30.98 32.97 o 6 4 0 150.07 123.26 55.31 o 7 4 0 50.06 -1.62 42.17 o 8 4 0 11.07 19.21 51.32 o -10 5 0 322.45 336.03 52.17 o -9 5 0 40.72 24.29 40.17 o -8 5 0 1813.34 1835.12 62.96 o -7 5 0 925.23 938.67 39.40 o -6 5 0 1567.77 1667.96 53.98 o -5 5 0 233.40 218.70 20.69 o -4 5 0 13920.03 21779.33 691.95 o -3 5 0 10826.92 15645.84 498.83 o -2 5 0 3282.42 3815.37 127.15 o -1 5 0 13964.80 18531.44 485.84 o 0 5 0 10432.53 12491.27 328.91 o 1 5 0 8526.58 10417.91 335.43 o 2 5 0 173.28 143.72 27.61 o 3 5 0 8513.92 9144.01 299.53 o 4 5 0 2172.57 2059.93 81.63 o 5 5 0 0.54 -9.52 35.76 o 6 5 0 22.93 -40.64 41.48 o 7 5 0 918.24 1147.58 71.10 o 8 5 0 138.06 86.17 57.10 o -10 6 0 840.73 870.80 62.61 o -9 6 0 45.20 47.97 41.75 o -8 6 0 96.40 54.48 52.13 o -7 6 0 6448.63 6699.45 223.64 o -6 6 0 1329.59 1566.56 52.77 o -5 6 0 1131.05 1147.79 52.33 o -4 6 0 23.99 26.69 27.24 o -3 6 0 6763.23 8407.48 272.87 o -2 6 0 720.26 828.53 39.53 o -1 6 0 2328.66 2581.06 72.90 o 0 6 0 9.79 5.74 24.38 o 1 6 0 7973.44 8074.98 215.53 o 2 6 0 41.67 60.64 26.49 o 3 6 0 5297.71 5462.37 184.26 o 4 6 0 5.38 -26.67 34.06 o 5 6 0 877.64 992.58 57.66 o 6 6 0 329.21 313.46 50.67 o 7 6 0 811.91 927.78 71.73 o -10 7 0 398.07 382.66 59.44 o -9 7 0 123.67 76.19 45.23 o -8 7 0 85.40 69.40 41.44 o -7 7 0 19.24 26.27 38.57 o -6 7 0 3011.83 3406.32 123.10 o -5 7 0 2724.17 3428.58 121.94 o -4 7 0 916.47 1291.81 58.01 o -3 7 0 5159.75 7064.73 232.14 o -2 7 0 337.05 466.28 39.40 o -1 7 0 1120.47 1419.51 45.72 o 0 7 0 1952.97 1833.96 55.91 o 1 7 0 2106.64 1893.29 72.57 o 2 7 0 518.74 465.94 35.78 o 3 7 0 32.05 88.62 46.02 o 4 7 0 1070.76 1220.11 103.31 o 5 7 0 714.41 771.71 56.49 o 6 7 0 190.34 241.60 53.39 o -10 8 0 118.25 153.65 55.91 o -9 8 0 2028.80 1647.79 83.19 o -8 8 0 199.25 233.80 47.23 o -7 8 0 108.43 202.11 42.93 o -6 8 0 1.33 30.98 39.46 o -5 8 0 2418.06 2725.52 103.05 o -4 8 0 894.52 1003.29 53.06 o -3 8 0 674.66 764.05 45.49 o -2 8 0 9.29 -19.45 34.41 o -1 8 0 1819.01 1982.50 70.96 o 0 8 0 0.06 11.01 23.88 o 1 8 0 2048.18 2052.62 79.30 o 2 8 0 0.63 5.85 39.40 o 3 8 0 31.84 14.42 37.32 o 4 8 0 380.70 338.44 47.06 o 5 8 0 30.44 43.71 46.20 o -9 9 0 877.50 799.35 65.57 o -8 9 0 1686.71 1751.77 85.06 o -7 9 0 1338.31 1204.25 67.11 o -6 9 0 713.89 607.14 52.17 o -5 9 0 2567.09 2753.59 106.76 o -4 9 0 994.25 1166.17 61.33 o -3 9 0 893.73 971.72 53.40 o -2 9 0 396.52 382.48 39.19 o -1 9 0 2342.59 2338.27 87.93 o 0 9 0 22.72 84.64 46.10 o 1 9 0 56.94 76.54 34.12 o 2 9 0 11.67 -36.30 36.30 o 3 9 0 344.80 383.10 45.43 o 4 9 0 2.82 77.49 47.20 o -8 10 0 74.57 37.99 116.81 o -7 10 0 2602.59 2910.00 117.44 o -6 10 0 15.91 16.60 47.27 o -5 10 0 1733.61 1986.73 86.82 o -4 10 0 83.06 39.86 40.33 o -3 10 0 1969.32 2155.20 130.66 o -2 10 0 108.12 76.62 35.22 o -1 10 0 1984.08 1640.67 96.68 o 0 10 0 732.57 672.13 65.20 o 1 10 0 563.66 560.82 64.00 o 2 10 0 241.92 238.61 60.21 o 3 10 0 664.82 801.61 60.64 o -7 11 0 977.97 1301.34 78.17 o -6 11 0 63.44 60.38 54.19 o -5 11 0 516.79 586.82 55.89 o -4 11 0 2006.56 2034.92 90.13 o -3 11 0 2193.60 2383.00 270.78 o -2 11 0 134.61 120.59 55.91 o -1 11 0 176.53 150.53 57.97 o 0 11 0 1208.93 1129.56 85.84 o 1 11 0 400.82 507.67 71.57 o -6 12 0 303.88 288.90 82.58 o -5 12 0 481.10 477.84 59.78 o -4 12 0 749.95 853.57 71.14 o -3 12 0 218.56 215.56 66.75 o -2 12 0 691.53 693.98 76.21 o -1 12 0 2.43 1.72 63.82 o 1 -12 1 0.94 -29.59 65.54 o 2 -12 1 1432.99 1338.24 100.47 o 3 -12 1 24.18 46.28 62.10 o 4 -12 1 644.67 672.42 60.78 o 5 -12 1 585.80 574.07 74.75 o 6 -12 1 1484.55 1422.94 82.51 o -2 -11 1 384.05 245.49 67.44 o -1 -11 1 205.59 139.17 63.31 o 0 -11 1 609.62 557.73 69.67 o 1 -11 1 190.11 196.12 56.25 o 2 -11 1 44.21 -8.60 54.19 o 3 -11 1 243.79 231.24 47.27 o 4 -11 1 2450.06 2484.67 158.87 o 5 -11 1 120.34 118.72 60.64 o 6 -11 1 193.63 114.93 98.75 o 7 -11 1 45.46 79.78 57.09 o -3 -10 1 81.63 139.21 175.04 o -2 -10 1 874.31 852.42 74.49 o -1 -10 1 4.03 13.76 51.95 o 0 -10 1 2326.55 2310.04 124.90 o 1 -10 1 64.62 24.26 47.48 o 2 -10 1 24.28 10.96 37.35 o 3 -10 1 693.84 627.60 68.38 o 4 -10 1 1510.27 1805.94 86.88 o 5 -10 1 4.40 87.32 43.02 o 6 -10 1 88.90 118.03 46.48 o 7 -10 1 652.04 672.92 58.37 o 8 -10 1 818.32 763.31 65.05 o -4 -9 1 589.21 537.99 54.97 o -3 -9 1 92.89 29.84 41.17 o -2 -9 1 1099.83 1077.33 56.35 o -1 -9 1 429.41 375.91 51.44 o 0 -9 1 478.76 473.27 38.18 o 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1 160.48 287.04 41.70 o 3 -7 1 4345.51 6189.35 341.14 o 4 -7 1 252.15 254.79 33.57 o 5 -7 1 3538.17 4164.93 144.54 o 6 -7 1 287.10 255.85 37.72 o 7 -7 1 1352.25 1337.35 65.73 o 8 -7 1 239.02 325.57 43.49 o 9 -7 1 1723.13 1733.50 83.68 o 10 -7 1 8.54 -37.05 54.22 o -7 -6 1 4.65 -59.18 84.98 o -6 -6 1 23.97 -9.08 44.55 o -5 -6 1 223.60 346.79 44.59 o -4 -6 1 44.57 -49.38 118.10 o -3 -6 1 229.07 340.00 56.94 o -2 -6 1 456.79 425.51 32.05 o -1 -6 1 2261.62 2198.96 64.12 o 0 -6 1 2097.26 2396.88 69.23 o 1 -6 1 368.59 588.47 25.16 o 2 -6 1 4151.80 5691.58 187.50 o 3 -6 1 2438.08 2751.76 97.30 o 4 -6 1 1494.66 2115.76 78.87 o 5 -6 1 193.16 204.49 21.89 o 6 -6 1 1160.40 1125.90 43.00 o 7 -6 1 3021.96 2963.21 89.87 o 8 -6 1 0.23 41.65 37.46 o 9 -6 1 389.65 335.89 50.92 o 10 -6 1 594.54 620.08 60.41 o -8 -5 1 185.00 161.82 55.34 o -7 -5 1 97.39 69.60 47.88 o -6 -5 1 1294.18 1263.81 157.41 o -5 -5 1 353.22 322.30 39.14 o -4 -5 1 632.13 474.16 105.28 o -3 -5 1 1357.38 1356.38 56.84 o -2 -5 1 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2931.93 2710.14 75.79 o 5 -2 1 810.22 839.09 30.83 o 6 -2 1 4644.53 4308.56 119.96 o 7 -2 1 1206.55 1085.40 41.71 o 8 -2 1 1139.88 1154.99 54.67 o 9 -2 1 42.32 25.89 32.04 o 10 -2 1 1031.37 1130.57 111.22 o -10 -1 1 190.86 364.52 56.87 o -9 -1 1 14.15 -11.60 41.62 o -8 -1 1 13.51 13.84 82.23 o -7 -1 1 300.41 321.50 96.77 o -6 -1 1 227.14 261.50 35.20 o -5 -1 1 223.16 175.59 25.28 o -4 -1 1 1748.60 1823.02 53.01 o -3 -1 1 235.81 324.99 19.46 o -2 -1 1 5348.94 4778.98 127.01 o -1 -1 1 194.33 221.08 11.05 o 0 -1 1 4886.62 6493.34 359.71 o 1 -1 1 329.75 494.78 15.20 o 2 -1 1 23346.14 30021.49 784.35 o 3 -1 1 1288.92 1409.69 40.89 o 4 -1 1 155.14 196.44 56.51 o 5 -1 1 980.86 697.37 39.48 o 6 -1 1 8033.40 7553.92 336.84 o 7 -1 1 159.52 122.99 22.96 o 8 -1 1 477.91 460.39 55.28 o 9 -1 1 498.46 471.98 45.68 o 10 -1 1 2064.18 2472.44 153.62 o -10 0 1 69.77 183.39 66.92 o -9 0 1 57.53 65.00 45.24 o -8 0 1 1.25 -2.53 33.46 o -7 0 1 3443.47 3236.31 94.10 o -6 0 1 1671.09 1525.73 104.98 o -5 0 1 270.05 332.46 39.48 o -4 0 1 848.09 819.06 27.55 o -3 0 1 7374.86 7828.46 251.57 o -2 0 1 53.94 19.78 16.91 o -1 0 1 186.80 160.19 4.85 o 0 0 1 14461.17 14406.57 479.13 o 1 0 1 3952.53 3425.59 110.51 o 2 0 1 720.32 541.24 36.89 o 3 0 1 41.41 13.42 10.07 o 4 0 1 2187.31 2002.66 58.10 o 5 0 1 805.28 778.68 37.86 o 6 0 1 246.90 235.96 29.26 o 7 0 1 201.18 210.49 31.69 o 8 0 1 22.33 0.87 32.89 o 9 0 1 260.82 329.30 45.24 o 10 0 1 390.35 550.04 58.75 o -10 1 1 21.43 164.98 66.23 o -9 1 1 500.85 644.39 49.89 o -8 1 1 91.63 91.35 24.06 o -7 1 1 3219.15 3053.92 108.18 o -6 1 1 67.47 62.09 18.98 o -5 1 1 7766.08 8332.04 221.78 o -4 1 1 1913.16 2009.57 92.43 o -3 1 1 16462.43 18075.10 474.91 o -2 1 1 870.24 726.92 49.72 o -1 1 1 4474.02 7037.43 186.04 o 0 1 1 13083.51 6630.80 309.49 o 1 1 1 588.90 487.32 28.64 o 2 1 1 5687.01 6026.44 267.68 o 3 1 1 109.31 101.52 13.75 o 4 1 1 4851.21 4401.95 127.40 o 5 1 1 1453.81 1082.22 38.14 o 6 1 1 382.85 321.60 39.19 o 7 1 1 716.09 712.10 46.80 o 8 1 1 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