#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:02:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/02/2240239.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_2240239 _cell_angle_alpha 89.762 _cell_angle_beta 76.405 _cell_angle_gamma 66.691 _cell_length_a 7.3623 _cell_length_b 7.6177 _cell_length_c 13.1413 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file zl2608IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 7882.49 7567.66 207.31 o 2 0 0 10157.82 9699.06 248.93 o 3 0 0 16859.67 18187.84 642.90 o 4 0 0 2281.65 2384.32 134.97 o 5 0 0 2738.08 2853.50 165.75 o 6 0 0 8898.20 8929.58 440.90 o 7 0 0 649.94 605.58 106.47 o 8 0 0 2000.35 1956.84 218.98 o -7 1 0 2524.04 2481.22 219.77 o -6 1 0 2278.68 2434.48 172.44 o -5 1 0 824.07 901.42 151.13 o -4 1 0 10461.77 10905.95 430.04 o -3 1 0 6915.74 7620.28 304.05 o -2 1 0 3677.45 3678.02 112.08 o -1 1 0 16501.72 16633.57 398.21 o 0 1 0 9249.73 9553.31 197.76 o 1 1 0 2243.40 2294.29 150.22 o 2 1 0 24110.41 24315.84 1065.89 o 3 1 0 7487.43 7396.58 257.36 o 4 1 0 1907.80 1567.79 103.28 o 5 1 0 13292.15 14270.26 550.06 o 6 1 0 596.05 548.68 86.43 o 7 1 0 3410.80 3137.41 208.36 o 8 1 0 3774.46 3993.85 264.34 o -7 2 0 1693.99 1620.55 333.34 o -6 2 0 995.24 988.49 129.63 o -5 2 0 5623.91 5712.50 285.01 o -4 2 0 806.52 752.39 90.41 o -3 2 0 1325.70 1274.07 94.05 o -2 2 0 8325.04 5223.82 393.38 o -1 2 0 4527.15 4534.41 134.46 o 0 2 0 6084.52 6199.19 141.39 o 1 2 0 18104.92 18172.25 369.36 o 2 2 0 389.71 372.17 32.19 o 3 2 0 3356.81 3262.17 327.73 o 4 2 0 5438.98 5365.41 316.43 o 5 2 0 808.30 720.55 89.11 o 6 2 0 3416.26 3318.86 200.93 o 7 2 0 5545.74 5842.18 308.10 o 8 2 0 598.71 615.97 117.73 o -6 3 0 3112.07 2936.11 218.70 o -5 3 0 3186.85 3515.28 223.49 o -4 3 0 530.25 292.71 113.44 o -3 3 0 11962.70 12062.43 479.39 o -2 3 0 4034.87 3578.30 309.52 o -1 3 0 3363.43 3215.03 106.93 o 0 3 0 16670.08 17186.43 481.21 o 1 3 0 70.49 84.64 14.63 o 2 3 0 5501.51 6191.31 169.45 o 3 3 0 11583.02 11493.82 649.69 o 4 3 0 2375.01 1635.27 637.18 o 5 3 0 2717.03 2880.01 182.19 o 6 3 0 8620.74 9380.73 649.69 o 7 3 0 18.60 1.56 36.06 o 8 3 0 2074.98 2487.77 203.93 o -5 4 0 696.44 600.74 113.07 o -4 4 0 4643.56 4788.68 213.55 o -3 4 0 2668.15 2714.93 137.48 o -2 4 0 2586.07 2393.75 106.47 o -1 4 0 8046.19 7876.10 275.81 o 0 4 0 6664.96 6726.64 235.68 o 1 4 0 3348.07 3354.13 101.88 o 2 4 0 18927.70 19753.45 827.39 o 3 4 0 2405.61 2528.89 317.57 o 4 4 0 5737.09 5350.70 286.36 o 5 4 0 9729.36 10545.28 1017.98 o 6 4 0 888.51 640.47 153.42 o 7 4 0 2031.39 2232.43 190.60 o 8 4 0 3903.21 4394.30 287.87 o -5 5 0 3035.55 2838.59 294.97 o -4 5 0 2425.76 2380.07 200.34 o -3 5 0 208.37 202.31 75.36 o -2 5 0 7397.55 7545.71 283.06 o -1 5 0 2556.78 2469.00 123.21 o 0 5 0 4144.72 4333.69 243.82 o 1 5 0 7845.21 7732.50 350.83 o 2 5 0 2416.56 2536.94 155.49 o 3 5 0 1299.86 1277.00 199.19 o 4 5 0 7986.02 7101.90 858.28 o 5 5 0 3389.73 3056.88 222.21 o 6 5 0 2041.65 2163.25 179.80 o 7 5 0 3623.18 4270.07 352.91 o 8 5 0 256.36 178.98 80.97 o -4 6 0 576.28 513.50 122.03 o -3 6 0 3524.83 3622.71 254.94 o -2 6 0 432.07 498.13 104.13 o -1 6 0 1065.34 1029.26 131.63 o 0 6 0 3786.06 4431.46 298.83 o 1 6 0 1463.14 1531.55 136.76 o 2 6 0 1828.67 1937.71 101.66 o 3 6 0 7247.53 8164.06 288.00 o 4 6 0 370.72 266.09 81.88 o 5 6 0 1992.68 806.26 294.37 o 6 6 0 3698.76 3358.24 439.66 o 7 6 0 116.37 122.13 73.41 o 8 6 0 936.58 925.53 155.37 o -2 7 0 995.72 924.52 141.79 o -1 7 0 4054.60 4041.24 260.58 o 0 7 0 691.61 880.70 127.62 o 1 7 0 2827.36 2829.58 199.41 o 2 7 0 4815.97 5228.98 279.55 o 3 7 0 1119.13 1116.56 129.55 o 4 7 0 1964.32 631.47 174.44 o 5 7 0 3455.80 1082.97 395.95 o 6 7 0 402.92 197.87 98.98 o 7 7 0 1358.90 1157.15 160.69 o 8 7 0 2402.88 2572.48 237.86 o -1 8 0 482.04 338.80 164.52 o 0 8 0 682.12 738.49 157.57 o 1 8 0 2671.74 2823.21 205.59 o 2 8 0 840.40 985.04 133.07 o 3 8 0 1268.33 1435.24 159.97 o 4 8 0 3891.45 891.63 397.19 o 5 8 0 534.40 342.36 179.17 o 6 8 0 1524.42 1504.42 477.99 o 7 8 0 1562.28 1190.87 171.50 o 1 9 0 464.34 362.20 162.57 o 2 9 0 878.78 857.42 243.95 o 3 9 0 2473.99 2864.03 392.25 o 4 9 0 78.81 105.35 85.50 o 5 9 0 756.59 699.21 155.46 o 6 9 0 1633.33 1111.00 631.63 o -5 -9 1 457.17 259.94 118.96 o -4 -9 1 403.84 276.65 193.61 o -3 -9 1 2447.57 2822.82 225.61 o -2 -9 1 222.55 181.74 82.91 o -1 -9 1 706.76 553.84 194.15 o -7 -8 1 2302.64 2301.84 649.15 o -6 -8 1 1518.92 1041.61 343.07 o -5 -8 1 674.87 679.68 388.64 o -3 -8 1 967.80 1177.23 152.03 o -2 -8 1 646.76 742.50 159.85 o -1 -8 1 3574.07 4012.56 259.56 o 0 -8 1 464.42 529.92 113.23 o 1 -8 1 1358.55 1311.86 171.00 o -8 -7 1 2306.25 2235.64 230.81 o -7 -7 1 1018.58 1289.36 181.64 o -6 -7 1 108.69 60.35 70.64 o -5 -7 1 2376.95 931.95 332.23 o -4 -7 1 2420.40 893.30 184.75 o -3 -7 1 1546.94 1647.16 146.85 o -2 -7 1 5321.75 5962.37 316.79 o -1 -7 1 695.14 661.09 131.73 o 0 -7 1 1737.30 1783.28 176.96 o 1 -7 1 3204.02 3047.00 225.47 o 2 -7 1 766.64 782.97 134.89 o -8 -6 1 652.40 721.91 142.46 o -7 -6 1 518.06 572.29 138.34 o -6 -6 1 4139.89 3845.08 732.44 o -5 -6 1 695.99 527.82 110.07 o -4 -6 1 1637.46 864.61 173.96 o -3 -6 1 4299.08 2663.82 277.56 o -2 -6 1 403.17 394.12 48.10 o -1 -6 1 1520.49 1510.19 101.62 o 0 -6 1 6436.92 6944.56 353.16 o 1 -6 1 1462.90 1325.95 152.76 o 2 -6 1 1808.34 1634.26 178.92 o 3 -6 1 4844.43 4762.66 298.62 o 4 -6 1 385.15 243.25 96.23 o -8 -5 1 1150.07 1246.07 175.20 o -7 -5 1 2956.34 3242.82 251.29 o -6 -5 1 1350.05 1429.63 204.92 o -5 -5 1 1193.90 1379.59 171.40 o -4 -5 1 7239.30 7186.46 630.85 o -3 -5 1 1593.81 1399.57 223.13 o -2 -5 1 6612.93 6908.68 251.90 o -1 -5 1 8599.96 8712.71 344.55 o 0 -5 1 856.45 935.29 67.09 o 1 -5 1 2356.84 2420.71 129.24 o 2 -5 1 3908.32 3990.74 182.57 o 3 -5 1 278.99 264.31 76.53 o 4 -5 1 875.06 959.12 143.79 o 5 -5 1 2734.61 2535.42 223.99 o -8 -4 1 3244.82 3678.89 269.99 o -7 -4 1 1392.25 1574.87 162.76 o -6 -4 1 1528.97 1664.16 331.65 o -5 -4 1 9758.79 4267.24 445.25 o -4 -4 1 3460.98 3316.48 238.11 o -3 -4 1 5838.75 4225.27 525.96 o -2 -4 1 8752.53 9193.80 521.85 o -1 -4 1 954.99 919.35 53.33 o 0 -4 1 5045.63 5466.38 173.92 o 1 -4 1 11625.65 11891.75 394.06 o 2 -4 1 3061.26 3115.60 144.31 o 3 -4 1 6878.40 7092.98 271.90 o 4 -4 1 4527.83 4588.72 208.45 o 5 -4 1 17.63 24.99 41.64 o 6 -4 1 2085.66 2181.20 210.93 o -8 -3 1 1089.36 1167.79 157.48 o -7 -3 1 674.04 783.36 126.15 o -6 -3 1 6248.32 6881.97 347.03 o -5 -3 1 1095.26 1176.05 119.00 o -4 -3 1 1373.79 1085.12 223.97 o -3 -3 1 12841.99 12805.38 526.50 o -2 -3 1 4175.03 4273.75 118.58 o -1 -3 1 3305.34 3026.94 85.09 o 0 -3 1 16349.61 15873.34 504.93 o 1 -3 1 1297.61 1342.31 76.20 o 2 -3 1 5648.94 5802.27 226.97 o 3 -3 1 7461.65 7524.86 270.56 o 4 -3 1 599.92 595.86 71.83 o 5 -3 1 2933.60 3040.32 162.58 o 6 -3 1 4351.33 4203.02 214.83 o -8 -2 1 704.73 819.34 138.49 o -7 -2 1 3269.20 3905.26 243.58 o -6 -2 1 1888.20 1929.25 151.75 o -5 -2 1 2097.17 1980.66 141.83 o -4 -2 1 10993.03 10376.39 1183.40 o -3 -2 1 838.98 665.97 69.22 o -2 -2 1 10140.09 10451.84 749.95 o -1 -2 1 2091.75 2121.60 58.78 o 0 -2 1 80.31 90.50 16.25 o 1 -2 1 4684.45 4836.79 130.14 o 2 -2 1 16316.69 16469.87 596.50 o 3 -2 1 662.63 531.07 67.50 o 4 -2 1 5535.61 5479.96 260.36 o 5 -2 1 4382.23 4580.67 244.53 o 6 -2 1 16.50 -24.03 44.93 o 7 -2 1 2081.52 1947.21 182.16 o -8 -1 1 4462.19 4485.72 288.16 o -7 -1 1 1339.90 1305.49 147.43 o -6 -1 1 3409.70 3459.22 206.56 o -5 -1 1 9569.73 9361.59 394.25 o -4 -1 1 476.42 437.86 87.33 o -3 -1 1 2203.25 2342.62 126.91 o -2 -1 1 16761.95 17129.35 884.28 o -1 -1 1 6184.83 6330.80 161.58 o 0 -1 1 10762.75 9454.39 321.25 o 1 -1 1 13207.35 13704.83 355.08 o 2 -1 1 190.50 165.39 24.18 o 3 -1 1 16183.78 16646.18 601.99 o 4 -1 1 5945.20 6374.63 278.45 o 5 -1 1 369.75 297.57 90.65 o 6 -1 1 1919.04 2128.37 158.42 o 7 -1 1 2688.34 2963.67 212.75 o -8 0 1 876.22 801.78 178.41 o -7 0 1 846.89 896.38 127.30 o -6 0 1 9132.22 9071.97 402.36 o -5 0 1 3707.45 3488.29 191.70 o -4 0 1 2000.48 1908.79 119.76 o -3 0 1 18117.74 17270.84 617.88 o -2 0 1 989.19 1092.98 55.61 o -1 0 1 4806.39 4828.38 179.90 o 1 0 1 391.08 452.86 20.26 o 2 0 1 3207.23 3455.59 100.82 o 3 0 1 16544.33 16663.18 506.39 o 4 0 1 922.93 827.30 72.56 o 5 0 1 5757.26 6035.54 298.09 o 6 0 1 5546.06 5355.10 268.96 o 7 0 1 8.60 1.63 44.87 o 8 0 1 2480.68 2269.51 192.66 o -7 1 1 4283.58 4172.22 261.75 o -6 1 1 1412.49 1492.99 142.31 o -5 1 1 4465.52 4372.73 230.30 o -4 1 1 8467.15 8558.27 351.99 o -3 1 1 1835.57 1783.71 106.55 o -2 1 1 2740.72 2530.65 79.94 o -1 1 1 24394.91 26268.12 571.28 o 0 1 1 3872.56 3833.49 87.58 o 1 1 1 16903.00 10539.18 637.21 o 2 1 1 35076.02 33430.84 1290.10 o 3 1 1 37.26 46.85 16.16 o 4 1 1 9264.45 9596.86 374.89 o 5 1 1 7740.63 7928.04 335.87 o 6 1 1 838.95 756.17 123.31 o 7 1 1 1840.84 1847.79 150.42 o 8 1 1 4264.72 4643.74 282.05 o -7 2 1 365.55 248.18 109.70 o -6 2 1 1359.63 1314.30 229.61 o -5 2 1 4555.17 4049.76 227.51 o -4 2 1 508.95 506.82 75.14 o -3 2 1 2460.19 2557.77 143.67 o -2 2 1 14635.39 15698.34 484.92 o -1 2 1 1039.06 1012.91 42.53 o 0 2 1 22465.12 22697.00 549.09 o 1 2 1 16468.06 17515.39 419.45 o 2 2 1 168.24 124.27 16.64 o 3 2 1 5637.90 5404.55 271.30 o 4 2 1 10877.12 11822.16 454.90 o 5 2 1 393.86 355.70 89.62 o 6 2 1 7105.10 7327.97 335.39 o 7 2 1 4383.10 4849.93 267.43 o 8 2 1 28.61 44.10 52.88 o -6 3 1 4099.12 4377.72 272.94 o -5 3 1 282.32 170.43 56.74 o -4 3 1 6245.27 6348.31 309.18 o -3 3 1 8802.23 8933.32 375.67 o -2 3 1 184.19 247.68 41.49 o -1 3 1 2695.15 3105.33 104.42 o 0 3 1 17407.93 19031.85 491.53 o 1 3 1 29.67 37.75 10.02 o 2 3 1 11207.68 11476.10 263.65 o 3 3 1 16436.61 15895.19 1221.92 o 4 3 1 9.56 1.80 22.15 o 5 3 1 5768.01 6129.43 290.54 o 6 3 1 6365.11 6924.52 495.77 o 7 3 1 4.04 12.90 39.63 o 8 3 1 3321.63 3526.20 238.31 o 9 3 1 2335.73 2515.51 219.12 o -5 4 1 1389.26 1306.85 251.74 o -4 4 1 4123.31 4313.10 260.06 o -3 4 1 3129.85 2944.47 187.82 o -2 4 1 3537.81 3764.08 211.12 o -1 4 1 17301.95 18565.33 622.26 o 0 4 1 1880.37 2005.69 100.79 o 1 4 1 7110.50 6956.88 230.65 o 2 4 1 4935.87 4984.32 185.82 o 3 4 1 66.43 61.96 26.40 o 4 4 1 3166.76 2979.38 190.46 o 5 4 1 7510.59 7993.59 371.70 o 6 4 1 66.99 60.53 50.04 o 7 4 1 3560.52 4412.88 263.00 o 8 4 1 3838.94 4491.63 281.77 o 9 4 1 22.51 42.67 62.73 o -4 5 1 793.20 787.84 130.32 o -3 5 1 1915.92 1890.54 165.12 o -2 5 1 4873.79 4734.54 262.07 o -1 5 1 1291.33 1357.37 133.19 o 0 5 1 2389.50 2498.48 288.17 o 1 5 1 6351.98 6153.30 298.28 o 2 5 1 387.79 358.42 37.64 o 3 5 1 5637.01 5698.82 266.14 o 4 5 1 8007.14 6959.35 905.57 o 5 5 1 80.28 54.70 85.73 o 6 5 1 5919.09 6379.25 338.82 o 7 5 1 2542.26 2663.08 208.91 o 8 5 1 0.48 27.57 52.33 o -3 6 1 3359.14 3255.07 237.29 o -2 6 1 685.53 698.92 116.66 o -1 6 1 2638.92 2672.78 192.78 o 0 6 1 8386.20 8956.21 408.59 o 1 6 1 281.11 269.14 68.74 o 2 6 1 4411.86 4813.06 271.25 o 3 6 1 5466.88 5707.58 334.62 o 4 6 1 44.69 38.11 42.57 o 5 6 1 3393.88 2502.64 404.08 o 6 6 1 7163.93 7390.03 419.17 o 7 6 1 86.55 68.30 60.52 o 8 6 1 2455.05 2340.90 232.29 o -2 7 1 2339.64 2919.37 376.24 o -1 7 1 3353.29 3438.63 252.11 o 0 7 1 123.80 100.70 61.33 o 1 7 1 2982.42 3137.66 201.85 o 2 7 1 3921.73 3943.02 223.48 o 3 7 1 727.77 822.17 104.04 o 5 7 1 4675.44 2636.91 601.88 o 6 7 1 10.04 41.34 111.90 o 7 7 1 2004.78 2142.26 330.88 o 8 7 1 1977.47 2049.16 208.34 o -1 8 1 459.43 449.01 176.87 o 0 8 1 1689.27 1741.67 322.94 o 1 8 1 4368.06 4533.54 471.11 o 2 8 1 252.23 297.34 79.04 o 3 8 1 2444.73 2572.50 183.10 o 4 8 1 2356.10 423.25 321.91 o 5 8 1 157.96 79.56 70.33 o 6 8 1 2100.14 1100.51 420.47 o 7 8 1 1691.45 1992.31 284.19 o 1 9 1 113.70 45.18 140.09 o 2 9 1 848.24 802.42 244.60 o 3 9 1 2404.66 2976.86 419.26 o 4 9 1 111.78 88.08 280.17 o 5 9 1 1260.88 67.03 266.50 o 6 9 1 1708.57 472.66 368.82 o -5 -9 2 37.40 36.39 95.10 o -4 -9 2 926.10 617.01 386.93 o -3 -9 2 1868.15 1613.96 236.71 o -2 -9 2 86.41 155.05 81.88 o -1 -9 2 1324.19 1402.18 191.99 o -7 -8 2 1499.69 1046.02 486.89 o -6 -8 2 228.12 210.81 98.32 o -5 -8 2 1208.70 812.91 334.19 o -4 -8 2 3474.12 2765.48 1124.91 o -3 -8 2 346.85 256.84 116.39 o -2 -8 2 1641.73 1736.44 246.13 o -1 -8 2 3026.87 3497.74 248.03 o 0 -8 2 20.15 49.44 66.44 o 1 -8 2 1790.05 1852.06 206.97 o -7 -7 2 641.69 362.72 123.22 o -6 -7 2 1695.36 1668.55 226.28 o -5 -7 2 4282.91 3979.62 578.67 o -4 -7 2 781.13 481.91 110.75 o -3 -7 2 2295.57 1825.50 233.50 o -2 -7 2 4332.20 4488.98 271.05 o -1 -7 2 471.10 412.58 96.24 o 0 -7 2 1956.54 2025.64 181.97 o 1 -7 2 3632.40 3762.38 254.45 o 2 -7 2 181.10 115.78 76.96 o 3 -7 2 2290.55 2517.40 228.36 o -8 -6 2 232.14 203.66 141.63 o -7 -6 2 1116.83 851.82 253.92 o -6 -6 2 4132.67 3523.44 641.44 o -5 -6 2 744.21 609.50 104.69 o -4 -6 2 1390.57 1274.15 318.20 o -3 -6 2 7329.14 6562.12 943.02 o -2 -6 2 1372.34 1305.21 99.17 o -1 -6 2 3137.34 3241.61 159.50 o 0 -6 2 5023.70 5402.59 221.49 o 1 -6 2 89.81 71.09 60.04 o 2 -6 2 2281.82 2265.60 192.19 o 3 -6 2 2701.01 2751.85 225.95 o 4 -6 2 165.53 122.17 78.28 o -8 -5 2 1770.21 2206.28 222.57 o -7 -5 2 3090.72 3676.73 277.70 o -6 -5 2 1010.36 958.76 136.14 o -5 -5 2 2722.14 1383.93 285.88 o -4 -5 2 7747.63 6799.61 767.20 o -3 -5 2 101.74 82.19 42.15 o -2 -5 2 6453.44 6467.33 213.25 o -1 -5 2 5771.63 5855.63 213.05 o 0 -5 2 309.27 366.77 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