#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:34:10 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207568 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242487.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_2242487 _cell_angle_alpha 90.000 _cell_angle_beta 99.651 _cell_angle_gamma 90.000 _cell_length_a 7.9695 _cell_length_b 18.5217 _cell_length_c 9.7310 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.6488 _cod_data_source_file zl2727Srsup2.hkl _cod_data_source_block Sr _shelx_title ' mo_an022716_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.29 _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 12264.73 13177.37 89.36 o 4 0 0 1689.17 1677.35 17.22 o 6 0 0 3937.59 3764.37 40.76 o 8 0 0 1383.66 1391.18 36.21 o 10 0 0 2529.58 2548.40 83.35 o 12 0 0 482.58 513.58 57.14 o 2 1 0 13400.93 13827.86 66.29 o 3 1 0 9000.90 9095.53 46.09 o 4 1 0 31.32 34.16 3.02 o 5 1 0 1697.68 1774.37 16.57 o 6 1 0 719.87 685.95 11.84 o 7 1 0 109.09 116.92 8.68 o 8 1 0 334.31 329.08 12.69 o 9 1 0 530.93 520.84 24.27 o 10 1 0 1.89 -6.85 18.09 o 11 1 0 2757.63 2945.95 56.26 o 12 1 0 91.93 98.74 36.29 o 1 2 0 215.13 190.53 2.28 o 2 2 0 12300.44 12560.48 59.35 o 3 2 0 8044.65 8168.05 40.93 o 4 2 0 10094.51 10531.39 55.14 o 5 2 0 24.58 24.92 4.55 o 6 2 0 2006.09 1956.57 19.93 o 7 2 0 2535.98 2467.62 25.97 o 8 2 0 6595.43 6705.28 56.89 o 9 2 0 283.94 297.64 18.88 o 10 2 0 1395.60 1441.16 38.94 o 11 2 0 28.38 26.61 24.54 o 12 2 0 116.13 119.51 36.22 o 1 3 0 10505.85 10719.90 51.51 o 2 3 0 32.24 47.69 1.90 o 3 3 0 1326.16 1364.69 9.72 o 4 3 0 6214.70 6503.47 35.73 o 5 3 0 653.56 569.44 10.18 o 6 3 0 290.94 265.67 8.93 o 7 3 0 2599.17 2538.84 25.11 o 8 3 0 1017.98 1000.64 19.97 o 9 3 0 301.89 264.57 14.96 o 10 3 0 188.66 177.80 20.77 o 11 3 0 1683.02 1762.60 49.94 o 12 3 0 136.11 71.24 35.98 o 0 4 0 17837.92 19139.94 129.26 o 1 4 0 17191.04 18442.08 89.75 o 2 4 0 1008.26 920.72 6.91 o 3 4 0 3333.08 3699.19 20.10 o 4 4 0 2516.16 2473.47 17.34 o 5 4 0 2838.68 2822.76 25.33 o 6 4 0 2148.76 2140.65 20.76 o 7 4 0 2438.37 2404.07 24.11 o 8 4 0 6004.93 6016.98 55.30 o 9 4 0 483.10 495.02 18.78 o 10 4 0 1013.66 1100.18 33.89 o 11 4 0 737.36 793.12 33.52 o 1 5 0 2587.02 2658.71 15.37 o 2 5 0 4306.22 4668.26 24.63 o 3 5 0 4117.23 4395.29 24.00 o 4 5 0 1048.56 972.78 10.30 o 5 5 0 8.63 16.59 4.51 o 6 5 0 284.41 266.58 9.09 o 7 5 0 6.65 4.06 6.59 o 8 5 0 467.97 467.07 17.25 o 9 5 0 649.82 641.77 23.35 o 10 5 0 1170.22 1142.20 34.70 o 11 5 0 1104.43 1151.18 43.95 o 0 6 0 8095.38 8072.26 57.72 o 1 6 0 8353.51 8385.85 42.38 o 2 6 0 35.01 32.69 2.38 o 3 6 0 21456.47 23328.07 127.63 o 4 6 0 746.37 765.42 9.12 o 5 6 0 1081.63 968.62 13.02 o 6 6 0 4291.96 4191.96 36.20 o 7 6 0 6074.06 5979.97 51.31 o 8 6 0 1061.29 1012.48 24.26 o 9 6 0 3959.58 4124.02 50.64 o 10 6 0 225.97 274.87 22.92 o 11 6 0 352.33 356.22 30.21 o 1 7 0 137.60 140.28 3.70 o 2 7 0 471.96 338.27 5.37 o 3 7 0 245.21 233.76 5.37 o 4 7 0 2343.69 2507.24 19.92 o 5 7 0 5.55 8.82 6.49 o 6 7 0 78.01 90.99 8.27 o 7 7 0 82.47 59.16 10.21 o 8 7 0 1352.59 1422.14 28.60 o 9 7 0 5.67 -13.34 15.83 o 10 7 0 868.07 804.13 30.72 o 11 7 0 556.37 533.94 31.91 o 0 8 0 1806.73 1951.82 18.45 o 1 8 0 18841.34 19663.69 98.12 o 2 8 0 1031.40 1005.25 8.95 o 3 8 0 8089.91 8067.19 69.41 o 4 8 0 26.28 27.90 4.37 o 5 8 0 3931.00 3905.39 35.45 o 6 8 0 49.83 58.26 8.33 o 7 8 0 4626.56 4671.74 46.50 o 8 8 0 1512.64 1482.88 29.82 o 9 8 0 3545.26 3667.65 49.64 o 10 8 0 134.90 132.95 22.33 o 11 8 0 116.85 136.26 30.10 o 1 9 0 14.53 2.65 3.10 o 2 9 0 582.80 559.86 8.46 o 3 9 0 220.77 239.87 6.85 o 4 9 0 2192.38 2138.87 19.48 o 5 9 0 974.00 979.84 17.08 o 6 9 0 45.41 42.60 8.78 o 7 9 0 415.87 405.54 15.68 o 8 9 0 576.68 554.80 21.19 o 9 9 0 274.93 258.45 19.06 o 10 9 0 3280.12 3422.46 56.66 o 11 9 0 0.46 32.58 27.96 o 0 10 0 49.72 36.87 5.07 o 1 10 0 13368.35 13370.20 102.30 o 2 10 0 1499.92 1481.55 13.81 o 3 10 0 2332.49 2218.96 19.23 o 4 10 0 68.52 68.45 5.71 o 5 10 0 4972.67 4908.62 40.53 o 6 10 0 976.68 894.29 19.72 o 7 10 0 4531.25 4536.12 49.67 o 8 10 0 114.70 127.44 15.33 o 9 10 0 1164.70 1151.41 33.77 o 10 10 0 204.38 191.69 23.81 o 11 10 0 1205.82 1246.39 54.72 o 1 11 0 33.60 17.93 3.55 o 2 11 0 1247.59 1250.72 13.79 o 3 11 0 44.64 46.15 5.58 o 4 11 0 1430.09 1346.09 16.26 o 5 11 0 8.72 33.22 6.58 o 6 11 0 13.35 13.77 9.94 o 7 11 0 156.50 159.77 13.25 o 8 11 0 625.20 612.43 24.88 o 9 11 0 79.26 76.77 19.57 o 10 11 0 2758.83 2958.23 52.18 o 11 11 0 66.95 71.77 35.61 o 0 12 0 3313.25 3319.27 35.42 o 1 12 0 7109.53 7167.29 50.19 o 2 12 0 8065.62 8133.89 58.04 o 3 12 0 4806.43 4872.55 37.82 o 4 12 0 1207.28 1187.95 16.73 o 5 12 0 128.70 120.41 8.12 o 6 12 0 389.65 417.20 16.07 o 7 12 0 2048.04 2101.01 32.13 o 8 12 0 1385.54 1456.74 35.71 o 9 12 0 2274.12 2445.78 45.38 o 10 12 0 731.91 749.67 32.04 o 1 13 0 1116.85 1110.37 16.34 o 2 13 0 3151.63 3082.68 28.65 o 3 13 0 1028.33 1006.48 14.88 o 4 13 0 7.74 8.15 7.17 o 5 13 0 124.07 120.99 8.82 o 6 13 0 452.72 398.08 15.45 o 7 13 0 40.20 34.71 13.28 o 8 13 0 995.48 938.51 33.59 o 9 13 0 312.06 333.50 24.99 o 10 13 0 125.03 122.79 28.06 o 0 14 0 4099.26 4151.73 43.23 o 1 14 0 3199.31 3176.15 29.97 o 2 14 0 4168.26 4050.45 38.35 o 3 14 0 1932.32 1895.51 24.30 o 4 14 0 2219.71 2190.91 24.96 o 5 14 0 104.36 88.59 10.21 o 6 14 0 4258.85 4411.11 47.41 o 7 14 0 749.61 809.13 29.85 o 8 14 0 1221.40 1253.55 36.41 o 9 14 0 1132.32 1217.49 43.83 o 10 14 0 783.70 752.45 65.10 o 1 15 0 130.45 121.33 8.51 o 2 15 0 601.96 578.61 16.05 o 3 15 0 6.50 8.01 8.90 o 4 15 0 1886.42 1841.66 25.00 o 5 15 0 295.17 284.29 12.92 o 6 15 0 600.76 558.03 32.11 o 7 15 0 32.84 16.43 15.99 o 8 15 0 116.99 69.33 20.58 o 9 15 0 892.44 897.68 48.72 o 10 15 0 272.43 257.98 34.17 o 0 16 0 4512.53 4563.96 54.84 o 1 16 0 1631.31 1556.21 21.88 o 2 16 0 2801.69 2767.65 30.22 o 3 16 0 206.49 180.50 12.24 o 4 16 0 2464.45 2445.70 29.66 o 5 16 0 22.11 29.42 11.00 o 6 16 0 2108.34 2131.84 37.01 o 7 16 0 541.54 501.50 33.60 o 8 16 0 2389.30 2411.41 51.80 o 9 16 0 47.12 41.33 28.77 o 10 16 0 784.06 687.48 65.57 o 1 17 0 2058.12 2065.02 27.38 o 2 17 0 5.85 16.50 9.88 o 3 17 0 89.00 79.48 11.89 o 4 17 0 178.39 141.08 13.83 o 5 17 0 8.73 22.58 13.34 o 6 17 0 122.61 134.96 17.15 o 7 17 0 827.67 830.80 38.36 o 8 17 0 14.05 70.48 24.27 o 9 17 0 436.31 490.12 49.38 o 0 18 0 4267.31 4310.68 66.58 o 1 18 0 695.31 735.96 19.89 o 2 18 0 3539.13 3606.64 42.94 o 3 18 0 109.52 75.81 12.60 o 4 18 0 1358.93 1354.60 28.41 o 5 18 0 432.24 460.14 21.14 o 6 18 0 794.78 906.67 33.35 o 7 18 0 164.73 151.21 23.60 o 8 18 0 1737.67 1870.59 70.17 o 9 18 0 37.69 -19.26 33.21 o 1 19 0 263.14 264.95 14.76 o 2 19 0 2419.78 2377.78 33.24 o 3 19 0 159.91 152.45 13.82 o 4 19 0 325.84 331.71 19.36 o 5 19 0 499.54 466.04 22.70 o 6 19 0 4.19 6.10 18.98 o 7 19 0 33.47 73.32 22.81 o 8 19 0 14.90 57.25 25.51 o 9 19 0 278.29 181.62 34.47 o 0 20 0 11875.16 12538.29 153.22 o 1 20 0 811.47 844.90 23.99 o 2 20 0 1900.47 1887.68 30.60 o 3 20 0 417.95 437.71 17.83 o 4 20 0 189.73 183.95 16.81 o 5 20 0 1702.11 1678.94 40.32 o 6 20 0 1280.17 1274.82 42.74 o 7 20 0 573.69 553.44 30.61 o 8 20 0 227.96 153.78 31.87 o 1 21 0 16.35 17.40 13.57 o 2 21 0 528.27 483.08 19.66 o 3 21 0 319.82 319.74 20.47 o 4 21 0 178.84 155.42 19.95 o 5 21 0 5.74 -17.80 18.94 o 6 21 0 151.91 104.21 23.26 o 7 21 0 6.66 30.21 38.57 o 8 21 0 222.18 208.64 41.13 o 0 22 0 351.65 444.04 26.78 o 1 22 0 1406.37 1436.74 32.61 o 2 22 0 810.48 798.89 28.17 o 3 22 0 2241.40 2247.03 42.52 o 4 22 0 537.77 582.26 28.42 o 5 22 0 221.16 185.10 24.70 o 6 22 0 336.13 265.98 29.37 o 7 22 0 684.19 649.34 41.68 o 1 23 0 409.59 386.06 22.25 o 2 23 0 141.66 163.98 21.38 o 3 23 0 32.65 6.10 20.76 o 4 23 0 442.89 459.56 27.66 o 5 23 0 40.61 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338.54 341.64 15.50 o 9 0 1 217.51 175.78 21.47 o 11 0 1 1222.93 1178.01 71.49 o -12 1 1 767.83 725.38 46.14 o -11 1 1 15.93 7.97 21.99 o -10 1 1 665.94 618.19 26.65 o -9 1 1 279.31 280.35 14.49 o -8 1 1 3559.35 3558.93 38.21 o -7 1 1 1078.57 1031.74 16.52 o -6 1 1 21264.94 21986.66 132.17 o -5 1 1 137.15 152.17 5.44 o -4 1 1 11651.22 11489.12 63.04 o -3 1 1 6574.00 6397.75 32.67 o -2 1 1 1282.15 1317.00 8.23 o -1 1 1 1360.08 1306.21 13.46 o 1 1 1 1172.61 1185.01 7.30 o 2 1 1 4613.64 4478.77 23.48 o 3 1 1 873.10 745.87 6.36 o 4 1 1 23677.04 25963.19 136.40 o 5 1 1 25.73 22.05 4.24 o 6 1 1 1639.41 1669.00 19.28 o 7 1 1 245.42 238.26 9.64 o 8 1 1 448.99 417.71 13.91 o 9 1 1 49.79 26.20 12.66 o 10 1 1 715.59 687.03 26.85 o 11 1 1 4.46 2.83 24.66 o -12 2 1 194.09 136.76 30.57 o -11 2 1 26.23 17.77 22.93 o -10 2 1 37.50 77.44 20.63 o -9 2 1 194.29 179.24 14.95 o -8 2 1 1209.92 1145.28 21.26 o -7 2 1 7298.03 7280.03 53.97 o -6 2 1 723.52 663.91 12.72 o -5 2 1 2029.30 2030.56 17.33 o -4 2 1 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36.64 31.34 6.11 o 7 3 1 399.65 424.41 13.82 o 8 3 1 1986.94 1929.70 27.77 o 9 3 1 97.76 100.88 14.53 o 10 3 1 464.26 479.04 23.99 o 11 3 1 459.03 498.63 33.82 o -12 4 1 9.53 -18.84 31.13 o -11 4 1 27.45 39.15 24.62 o -10 4 1 597.94 591.88 28.50 o -9 4 1 520.21 550.53 20.62 o -8 4 1 105.17 106.23 10.22 o -7 4 1 3217.59 3093.33 28.53 o -6 4 1 1072.53 1047.39 14.98 o -5 4 1 837.90 810.15 11.79 o -4 4 1 2063.11 2196.36 15.44 o -3 4 1 75.29 34.78 2.33 o -2 4 1 3822.27 3677.58 20.01 o -1 4 1 502.98 444.19 4.59 o 0 4 1 487.00 477.51 4.43 o 1 4 1 11708.19 12369.88 62.41 o 2 4 1 2058.42 2051.14 12.98 o 3 4 1 485.74 396.02 5.91 o 4 4 1 4924.32 4767.67 33.51 o 5 4 1 2210.11 2124.43 22.30 o 6 4 1 524.62 547.21 15.17 o 7 4 1 3972.22 4022.57 40.32 o 8 4 1 534.46 511.90 18.32 o 9 4 1 576.71 587.04 24.88 o 10 4 1 761.24 745.26 29.09 o 11 4 1 442.16 479.84 33.36 o -12 5 1 569.79 561.41 38.95 o -11 5 1 1810.17 1934.52 50.42 o -10 5 1 393.89 362.79 21.28 o -9 5 1 1120.59 1181.12 32.13 o -8 5 1 31.72 22.89 9.57 o -7 5 1 1544.66 1538.34 19.41 o -6 5 1 5159.04 5201.26 39.69 o -5 5 1 5566.42 5419.22 39.53 o -4 5 1 590.88 469.30 7.76 o -3 5 1 4694.55 4887.06 27.02 o -2 5 1 492.01 527.94 5.83 o -1 5 1 275.48 256.44 3.75 o 0 5 1 18322.28 19274.81 94.23 o 1 5 1 32068.59 34399.31 162.62 o 2 5 1 6035.62 6280.74 32.21 o 3 5 1 9763.46 9989.86 52.64 o 4 5 1 3485.78 3482.83 25.11 o 5 5 1 4125.13 3830.94 46.97 o 6 5 1 19.45 19.57 7.77 o 7 5 1 867.82 883.25 19.93 o 8 5 1 20.20 23.93 11.01 o 9 5 1 93.52 77.73 14.77 o 10 5 1 183.73 223.16 29.63 o 11 5 1 1241.03 1207.61 67.21 o -11 6 1 15.75 14.93 23.69 o -10 6 1 49.10 23.69 18.52 o -9 6 1 644.18 640.27 24.56 o -8 6 1 300.33 263.36 12.89 o -7 6 1 215.06 188.20 8.69 o -6 6 1 140.84 127.01 6.93 o -5 6 1 46.36 58.00 5.20 o -4 6 1 2032.26 1932.77 22.31 o -3 6 1 1903.45 2026.39 14.85 o -2 6 1 3015.11 3083.00 18.06 o -1 6 1 5432.52 5338.65 30.66 o 0 6 1 82.24 85.49 2.67 o 1 6 1 5089.01 5282.54 27.53 o 2 6 1 5098.79 5281.21 27.90 o 3 6 1 5085.14 5095.77 30.65 o 4 6 1 2121.37 1997.97 18.96 o 5 6 1 4353.08 4104.25 38.04 o 6 6 1 1869.00 1970.12 28.51 o 7 6 1 708.00 600.84 18.16 o 8 6 1 174.05 176.46 13.26 o 9 6 1 53.76 44.21 14.92 o 10 6 1 225.67 209.63 20.29 o 11 6 1 496.18 492.45 34.19 o -11 7 1 124.19 107.08 26.32 o -10 7 1 3.23 -12.14 18.03 o -9 7 1 1671.17 1705.69 34.55 o -8 7 1 13.80 15.85 11.16 o -7 7 1 3827.65 3804.04 33.23 o -6 7 1 279.37 246.39 8.56 o -5 7 1 6372.34 6463.01 46.64 o -4 7 1 329.34 293.52 7.57 o -3 7 1 16385.20 17075.76 97.65 o -2 7 1 3990.87 4166.35 23.58 o -1 7 1 3199.66 3291.62 20.41 o 0 7 1 2511.14 2644.10 16.19 o 1 7 1 22449.13 24464.16 117.25 o 2 7 1 540.96 496.67 6.09 o 3 7 1 15461.16 15114.99 109.53 o 4 7 1 57.57 49.06 5.68 o 5 7 1 1764.86 1768.49 22.26 o 6 7 1 154.23 109.02 10.36 o 7 7 1 340.24 361.70 13.75 o 8 7 1 62.72 72.11 12.01 o 9 7 1 2454.14 2504.10 40.43 o 10 7 1 1.01 25.97 20.17 o 11 7 1 339.41 301.06 33.65 o -11 8 1 9.63 12.27 28.02 o -10 8 1 95.16 117.05 21.03 o -9 8 1 137.07 156.11 17.27 o -8 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