#------------------------------------------------------------------------------ #$Date: 2021-05-18 10:59:19 +0300 (Tue, 18 May 2021) $ #$Revision: 265296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/26/1562632.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_1562632 _cell_angle_alpha 90.000 _cell_angle_beta 94.523 _cell_angle_gamma 90.000 _cell_length_a 10.9156 _cell_length_b 16.1295 _cell_length_c 22.7014 _exptl_crystal_F_000 3300.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file JSSC-2013-202-200.fcf _cod_data_source_block 1 _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1133.22 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 85185.66 119089.48 3318.53 o 4 0 0 438360.84 399573.03 10832.45 o 6 0 0 150913.03 153691.28 4559.61 o 8 0 0 133.02 40.47 350.74 o 10 0 0 1181.72 1364.84 487.86 o 12 0 0 13143.74 9915.13 1362.49 o 2 1 0 61678.98 51883.07 919.23 o 3 1 0 161653.28 158837.91 2628.61 o 4 1 0 237776.56 239424.92 3929.32 o 5 1 0 2239.65 2212.44 298.86 o 6 1 0 131.43 495.68 224.01 o 7 1 0 5559.46 4264.92 414.86 o 8 1 0 454.32 1281.55 458.66 o 9 1 0 18111.66 15725.27 1618.80 o 10 1 0 21432.73 19962.25 1437.87 o 11 1 0 18008.85 16663.81 1081.94 o 12 1 0 2412.91 2959.89 748.75 o 0 2 0 56266.44 85566.89 2644.03 o 1 2 0 1567.13 2022.00 161.32 o 2 2 0 166221.59 132242.20 4073.97 o 3 2 0 212453.02 206122.52 4179.92 o 4 2 0 51128.72 45594.54 1137.05 o 5 2 0 4040.27 6072.96 924.06 o 6 2 0 1530.29 1532.82 266.58 o 7 2 0 79782.41 80577.06 4559.61 o 8 2 0 3662.40 3135.87 414.86 o 9 2 0 87884.78 88815.06 2394.02 o 10 2 0 428.52 499.13 485.64 o 11 2 0 953.02 584.87 474.48 o 12 2 0 1.64 1027.78 654.87 o 1 3 0 151568.39 152881.88 4694.51 o 2 3 0 5790.60 4359.31 314.78 o 3 3 0 5250.21 4470.48 250.15 o 4 3 0 65784.07 67560.69 1834.64 o 5 3 0 33864.15 36240.11 1017.01 o 6 3 0 31919.38 29653.74 1490.64 o 7 3 0 13232.77 14499.04 1956.10 o 8 3 0 8032.88 7213.20 720.85 o 9 3 0 2172.78 1983.53 502.29 o 10 3 0 1871.64 1474.51 534.62 o 11 3 0 2329.52 2205.76 634.96 o 12 3 0 2464.04 1972.01 700.67 o 0 4 0 157310.97 156524.14 4842.90 o 1 4 0 28793.87 28139.24 853.69 o 2 4 0 16738.68 12845.53 569.98 o 3 4 0 9795.63 9901.03 600.30 o 4 4 0 63510.19 63401.77 1246.76 o 5 4 0 3055.06 4009.38 299.12 o 6 4 0 6507.36 5916.58 373.77 o 7 4 0 29790.46 31188.63 1570.78 o 8 4 0 5105.61 5535.87 442.13 o 9 4 0 24060.96 22819.23 1274.80 o 10 4 0 5696.35 5602.90 695.55 o 11 4 0 8668.73 8725.81 1706.48 o 12 4 0 288.37 757.00 657.97 o 1 5 0 17250.29 19597.52 739.21 o 2 5 0 976.64 822.29 162.79 o 3 5 0 49463.18 51118.93 1371.23 o 4 5 0 82033.17 84069.84 2075.59 o 5 5 0 1856.05 2062.85 371.75 o 6 5 0 10103.40 9762.74 491.90 o 7 5 0 41911.51 40568.15 1113.76 o 8 5 0 7295.35 8416.98 537.40 o 9 5 0 2897.06 2376.73 409.04 o 10 5 0 390.00 852.97 538.88 o 11 5 0 3252.55 2346.07 1281.55 o 12 5 0 7243.50 5910.02 831.34 o 0 6 0 5719.36 4896.86 512.62 o 1 6 0 3913.95 4321.62 362.10 o 2 6 0 128461.66 127394.76 2989.87 o 3 6 0 4161.07 4567.12 267.37 o 4 6 0 95347.29 95422.28 2327.82 o 5 6 0 1197.89 1925.08 586.81 o 6 6 0 22173.18 22536.17 1165.05 o 7 6 0 18146.60 17413.36 711.92 o 8 6 0 134230.20 134427.53 2626.50 o 9 6 0 11400.09 11660.44 1226.13 o 10 6 0 12099.74 10291.00 937.80 o 11 6 0 1035.13 834.62 656.32 o 12 6 0 7399.41 5641.10 831.34 o 1 7 0 4237.67 4710.92 277.44 o 2 7 0 62557.97 65192.73 1289.68 o 3 7 0 48435.69 46050.11 1136.22 o 4 7 0 63.56 461.86 172.22 o 5 7 0 276183.16 268845.44 5793.20 o 6 7 0 38980.04 41909.09 1490.23 o 7 7 0 2670.07 3081.01 359.84 o 8 7 0 6527.29 7602.52 567.63 o 9 7 0 73790.88 75005.66 2794.55 o 10 7 0 610.52 620.54 674.50 o 11 7 0 77.85 371.59 621.80 o 12 7 0 8766.81 7222.28 777.28 o 0 8 0 1598.20 2187.53 296.78 o 1 8 0 182479.88 174504.69 3117.77 o 2 8 0 30060.02 29579.70 724.04 o 3 8 0 7257.99 8102.40 350.77 o 4 8 0 84825.10 83924.15 1628.96 o 5 8 0 219529.86 220834.59 3826.65 o 6 8 0 397.81 794.39 423.76 o 7 8 0 8700.05 9302.52 793.03 o 8 8 0 92638.41 94932.39 5105.95 o 9 8 0 2400.45 3064.69 431.94 o 10 8 0 10915.91 11707.34 1268.06 o 11 8 0 27126.95 29734.29 2623.80 o 1 9 0 175543.17 171783.64 3160.16 o 2 9 0 31361.17 30480.17 777.20 o 3 9 0 20169.81 18893.05 1292.43 o 4 9 0 48889.48 46319.49 1194.34 o 5 9 0 3556.13 4143.69 366.19 o 6 9 0 6476.79 6200.37 720.59 o 7 9 0 7574.49 7448.65 883.59 o 8 9 0 7220.88 6939.63 783.45 o 9 9 0 2241.06 2638.06 652.94 o 10 9 0 902.24 676.30 639.59 o 11 9 0 10172.12 9592.18 1409.70 o 0 10 0 3599.86 3500.61 674.50 o 1 10 0 103503.13 100796.13 1635.24 o 2 10 0 224541.69 219331.97 3291.90 o 3 10 0 71557.86 70314.09 1465.81 o 4 10 0 24711.13 25472.86 1124.14 o 5 10 0 9813.67 10085.89 771.08 o 6 10 0 3862.70 3903.77 615.20 o 7 10 0 3358.38 3965.88 802.65 o 8 10 0 10651.13 10886.29 1531.11 o 9 10 0 2429.49 2791.04 679.58 o 10 10 0 501.37 0.00 625.29 o 11 10 0 239.11 40.56 741.95 o 1 11 0 141.75 0.00 213.82 o 2 11 0 28867.97 27565.37 891.68 o 3 11 0 2632.18 2915.94 482.01 o 4 11 0 1018.33 751.76 414.53 o 5 11 0 3140.11 3364.76 572.33 o 6 11 0 10457.22 11447.15 920.30 o 7 11 0 834.38 0.00 520.49 o 8 11 0 2407.65 3166.26 708.29 o 9 11 0 7855.02 7273.03 1085.94 o 10 11 0 6206.11 6548.32 962.44 o 0 12 0 6197.05 5018.27 822.89 o 1 12 0 37871.52 41588.91 1746.95 o 2 12 0 19303.85 20940.53 1562.16 o 3 12 0 28124.11 25580.32 2488.90 o 4 12 0 734.65 1375.98 741.95 o 5 12 0 134.55 0.00 465.40 o 6 12 0 2030.91 1156.52 581.94 o 7 12 0 990.78 908.97 597.32 o 8 12 0 4550.85 4473.72 786.90 o 9 12 0 1776.83 968.35 709.83 o 10 12 0 224.03 0.00 693.58 o 1 13 0 20.19 0.00 319.44 o 2 13 0 594.80 777.38 395.09 o 3 13 0 1479.56 752.70 325.41 o 4 13 0 3185.15 2387.73 917.32 o 5 13 0 3138.19 2956.56 628.70 o 6 13 0 1595.12 776.93 634.03 o 7 13 0 10156.84 9828.71 985.20 o 8 13 0 2377.10 1505.23 1025.24 o 9 13 0 220.29 307.78 724.99 o 0 14 0 41828.03 36949.03 2320.28 o 1 14 0 14861.01 11996.97 953.89 o 2 14 0 4887.92 3627.48 600.72 o 3 14 0 42458.20 40031.52 1729.71 o 4 14 0 1939.06 1605.31 890.34 o 5 14 0 275.99 0.00 782.42 o 6 14 0 3754.71 3169.71 706.31 o 7 14 0 6201.09 6704.33 937.55 o 8 14 0 3042.43 2236.30 863.36 o 1 15 0 1688.63 2364.83 552.27 o 2 15 0 8155.61 9009.46 888.79 o 3 15 0 6903.39 8429.49 1585.07 o 4 15 0 19737.01 20032.61 2010.01 o 5 15 0 1515.91 121.41 903.83 o 6 15 0 726.38 0.00 930.81 o 7 15 0 19372.35 20693.62 2279.81 o 8 15 0 641.81 1996.52 1362.49 o 0 16 0 36183.58 33832.86 2347.26 o 1 16 0 865.95 384.95 462.56 o 2 16 0 2890.39 2694.11 634.28 o 3 16 0 7823.48 6232.35 839.26 o 4 16 0 207.32 0.00 795.91 o 5 16 0 6557.34 6664.05 1470.41 o 6 16 0 59102.38 71739.68 4060.48 o 7 16 0 3867.86 4627.06 1578.33 o 1 17 0 5298.94 5131.18 957.79 o 2 17 0 9023.84 11095.01 1075.59 o 3 17 0 12772.94 10909.93 1085.19 o 4 17 0 3268.59 3871.62 1308.53 o 5 17 0 245.00 499.13 1106.18 o 0 18 0 162.96 0.00 768.93 o 1 18 0 1919.47 1079.99 652.11 o 2 18 0 9015.41 8136.38 991.90 o 3 18 0 11158.88 15284.14 1942.56 o 4 18 0 1846.83 1726.72 1214.10 o 1 19 0 1836.68 520.26 679.58 o -11 0 1 19950.22 23701.88 1807.66 o -9 0 1 50122.65 46516.67 1520.35 o -7 0 1 68467.14 66640.47 2441.68 o 3 0 1 601419.00 592951.75 15823.74 o 5 0 1 900.55 1726.72 323.76 o 7 0 1 111.32 607.05 364.23 o 9 0 1 996.62 566.58 539.60 o 11 0 1 16765.12 15068.30 1322.02 o -12 1 1 4564.83 4618.35 1315.27 o -11 1 1 2668.10 2586.45 691.12 o -10 1 1 6463.21 5220.34 440.95 o -9 1 1 74937.85 73601.66 1679.07 o -8 1 1 1324.54 2120.58 408.13 o -7 1 1 458.68 930.81 391.21 o -6 1 1 31247.75 31971.24 1429.94 o -5 1 1 6225.25 5220.41 348.07 o -4 1 1 54814.04 55683.87 1319.04 o -3 1 1 143396.31 130859.47 2711.35 o -2 1 1 82843.09 89845.27 1895.64 o 1 1 1 502.20 337.25 107.92 o 2 1 1 17970.74 16142.20 374.85 o 3 1 1 370858.81 377830.06 7523.10 o 4 1 1 417300.72 420316.94 9547.54 o 5 1 1 57075.33 53129.65 1075.34 o 6 1 1 18265.94 15757.46 547.30 o 7 1 1 141978.27 145155.22 2622.55 o 8 1 1 1051.63 1160.14 343.40 o 9 1 1 27217.01 26574.16 1092.50 o 10 1 1 4113.34 3735.30 519.28 o 11 1 1 3077.78 2045.27 463.42 o 12 1 1 1564.49 1159.27 667.52 o -12 2 1 2990.83 2457.24 964.53 o -11 2 1 10123.30 8482.77 852.73 o -10 2 1 56199.71 57117.93 1274.01 o -9 2 1 25330.99 27638.26 1259.34 o -8 2 1 2767.99 2895.09 472.15 o -7 2 1 2154.00 1772.55 372.69 o -6 2 1 168719.91 163338.72 2862.97 o -5 2 1 887.49 842.82 188.26 o -4 2 1 102689.41 94569.84 1695.29 o -3 2 1 2354.29 1989.41 176.38 o -2 2 1 12110.81 10946.88 559.83 o -1 2 1 472.08 822.89 188.86 o 0 2 1 9165.76 10563.39 418.19 o 1 2 1 138506.00 130448.04 3979.54 o 2 2 1 29597.95 32723.56 735.22 o 3 2 1 117636.42 97074.09 1681.08 o 4 2 1 248586.64 229962.22 3797.33 o 5 2 1 8227.98 7768.17 362.76 o 6 2 1 31241.73 31844.96 808.41 o 7 2 1 65316.87 67227.92 2293.29 o 8 2 1 70907.67 74355.24 1958.07 o 9 2 1 1059.08 1125.23 378.35 o 10 2 1 3225.72 3019.24 654.26 o 11 2 1 661.27 132.39 401.20 o 12 2 1 55.85 924.01 662.90 o -12 3 1 7239.46 7237.51 882.00 o -11 3 1 1603.77 1181.37 501.03 o -10 3 1 9887.04 9793.49 842.21 o -9 3 1 65625.36 69644.69 2079.21 o -8 3 1 13989.24 14306.37 887.11 o -7 3 1 86.77 656.28 412.24 o -6 3 1 54450.33 52989.00 1500.69 o -5 3 1 127590.77 126201.65 2275.91 o -4 3 1 27797.24 29011.04 878.96 o -3 3 1 5731.24 6145.97 386.24 o -2 3 1 59950.47 66726.52 2455.17 o -1 3 1 17959.29 11688.44 427.51 o 0 3 1 73381.62 77081.70 2482.16 o 1 3 1 616.46 263.05 155.13 o 2 3 1 86395.38 109052.95 3520.88 o 3 3 1 36.07 167.04 117.53 o 4 3 1 2590.85 2908.13 325.66 o 5 3 1 69.00 707.75 200.96 o 6 3 1 666.18 584.12 303.52 o 7 3 1 172478.08 173691.80 6394.25 o 8 3 1 6489.12 6691.03 543.46 o 9 3 1 12313.93 11973.63 685.51 o 10 3 1 1328.15 1840.10 541.46 o 11 3 1 29882.47 33066.38 1524.79 o 12 3 1 24.53 893.35 802.65 o -12 4 1 4524.61 3974.75 784.83 o -11 4 1 7972.09 6409.49 652.19 o -10 4 1 1429.09 475.36 500.72 o -9 4 1 88.26 284.69 843.12 o -8 4 1 7.15 0.00 346.31 o -7 4 1 38036.30 34798.92 968.45 o -6 4 1 67738.45 69593.96 1451.24 o -5 4 1 14160.25 15117.45 1165.79 o -4 4 1 28164.76 25786.06 917.50 o -3 4 1 13403.71 13318.52 622.12 o -2 4 1 52725.46 55094.48 1723.01 o -1 4 1 36819.34 39909.64 1605.31 o 0 4 1 47675.08 49977.08 1273.41 o 1 4 1 134510.48 118792.70 3804.17 o 2 4 1 40366.74 44826.70 1144.65 o 3 4 1 101.37 553.09 310.27 o 4 4 1 85.74 620.21 181.80 o 5 4 1 127322.50 137645.25 3013.39 o 6 4 1 1066.90 1742.47 492.38 o 7 4 1 2207.13 3709.78 809.40 o 8 4 1 9779.96 10436.71 824.59 o 9 4 1 9564.99 11960.27 869.29 o 10 4 1 8388.45 8862.53 810.63 o 11 4 1 1294.01 1322.02 620.03 o 12 4 1 7362.50 6272.90 857.86 o -12 5 1 809.83 0.00 619.81 o -11 5 1 814.75 783.32 487.78 o -10 5 1 11943.23 11644.69 943.05 o -9 5 1 2370.73 3497.86 618.05 o -8 5 1 511.92 173.57 829.63 o -7 5 1 19920.45 19089.75 1201.56 o -6 5 1 7188.39 7181.06 416.76 o -5 5 1 38130.96 38158.32 1249.77 o -4 5 1 10905.85 10536.75 604.31 o -3 5 1 1595.13 1292.49 333.26 o -2 5 1 368.33 367.73 146.66 o -1 5 1 240793.91 233057.17 5045.94 o 0 5 1 1770.53 1504.40 219.39 o 1 5 1 66700.20 71132.63 2522.63 o 2 5 1 34460.27 36679.98 1027.33 o 3 5 1 80526.72 88022.24 2083.95 o 4 5 1 34454.34 36004.91 1140.88 o 5 5 1 16147.92 15100.69 684.89 o 6 5 1 92232.05 89242.36 1769.93 o 7 5 1 882.59 1074.36 279.21 o 8 5 1 10024.06 7478.03 508.79 o 9 5 1 16197.07 16277.96 1270.80 o 10 5 1 7991.47 9397.30 901.78 o 11 5 1 443.35 0.00 661.01 o 12 5 1 11348.50 10722.61 1053.75 o -12 6 1 6.81 0.00 605.21 o -11 6 1 6668.95 4884.73 626.58 o -10 6 1 69.48 122.76 523.60 o -9 6 1 24546.89 27655.27 1370.02 o -8 6 1 24297.47 23979.06 1787.42 o -7 6 1 6643.79 8326.63 631.96 o -6 6 1 3219.39 2678.76 876.85 o -5 6 1 171447.16 161049.25 3657.62 o -4 6 1 199964.59 195210.72 3323.56 o -3 6 1 34855.47 31443.13 712.12 o -2 6 1 16954.30 17978.42 572.89 o -1 6 1 6919.56 8928.52 553.25 o 0 6 1 19763.43 17517.47 526.61 o 1 6 1 12005.22 10430.85 316.65 o 2 6 1 7393.81 7329.36 373.03 o 3 6 1 126394.57 125036.77 2833.02 o 4 6 1 564.99 562.23 281.27 o 5 6 1 29391.88 27720.72 1104.38 o 6 6 1 16973.13 18828.42 1361.72 o 7 6 1 7053.08 8097.77 687.69 o 8 6 1 12568.15 15495.90 2084.87 o 9 6 1 36676.08 39345.48 1207.59 o 10 6 1 2881.46 2047.70 441.03 o 11 6 1 1089.24 1780.86 693.21 o 12 6 1 9745.47 10237.56 1086.93 o -12 7 1 3611.18 1898.82 747.66 o -11 7 1 5780.26 5130.84 765.19 o -10 7 1 15607.20 15894.98 1123.58 o -9 7 1 3883.88 5112.27 1099.43 o -8 7 1 158829.03 164754.02 6798.95 o -7 7 1 23969.87 26071.65 1245.66 o -6 7 1 10.12 207.75 375.86 o -5 7 1 2351.64 3015.69 299.92 o -4 7 1 177375.28 179168.78 3579.06 o -3 7 1 23015.01 20163.95 697.17 o -2 7 1 39322.19 39777.59 1248.61 o -1 7 1 65170.95 70156.97 1850.24 o 0 7 1 32207.56 34461.75 822.99 o 1 7 1 4785.74 4531.21 209.97 o 2 7 1 33643.29 31602.30 1021.77 o 3 7 1 164.40 674.33 222.53 o 4 7 1 32911.26 32813.25 1156.62 o 5 7 1 136065.03 140583.59 3318.86 o 6 7 1 973.79 1446.15 447.11 o 7 7 1 35.74 0.00 241.25 o 8 7 1 166019.91 166722.59 3488.04 o 9 7 1 43148.79 48479.29 1536.62 o 10 7 1 5625.20 6251.85 577.70 o 11 7 1 7032.28 5751.15 2360.75 o 12 7 1 18857.01 19137.05 1672.76 o -11 8 1 2005.33 1714.06 562.64 o -10 8 1 264.77 378.71 581.94 o -9 8 1 6837.50 6295.60 762.93 o -8 8 1 69216.84 79771.30 2422.94 o -7 8 1 81.55 153.90 467.11 o -6 8 1 43238.29 44525.73 1714.92 o -5 8 1 113768.04 116325.39 2197.54 o -4 8 1 1700.19 1616.19 210.16 o -3 8 1 11450.85 11321.01 371.40 o -2 8 1 273843.53 293733.28 6500.47 o -1 8 1 44882.45 51424.56 1540.33 o 0 8 1 2388.04 2731.75 245.35 o 1 8 1 6566.51 6482.76 277.10 o 2 8 1 81.99 534.18 262.63 o 3 8 1 870.66 951.66 263.05 o 4 8 1 101202.35 98066.59 1863.19 o 5 8 1 78149.86 77036.24 1601.35 o 6 8 1 47271.91 51189.27 1695.53 o 7 8 1 693.98 516.40 475.80 o 8 8 1 5.58 322.75 422.65 o 9 8 1 8931.38 8965.77 733.30 o 10 8 1 649.33 362.42 399.47 o 11 8 1 2141.69 796.55 704.14 o -11 9 1 1148.82 630.90 721.71 o -10 9 1 650.58 457.64 627.85 o -9 9 1 1165.16 1064.42 595.29 o -8 9 1 1173.63 1634.21 598.91 o -7 9 1 4181.99 5718.96 575.32 o -6 9 1 11028.24 10029.16 550.66 o -5 9 1 61980.63 58935.41 1309.43 o -4 9 1 5901.06 5761.91 385.13 o -3 9 1 15.98 51.93 207.20 o -2 9 1 137592.23 139214.37 3419.19 o -1 9 1 425185.00 436341.84 7378.47 o 0 9 1 21664.74 20693.73 509.94 o 1 9 1 95349.43 95149.09 1868.52 o 2 9 1 203099.72 205352.23 3078.87 o 3 9 1 68754.65 70420.44 1726.91 o 4 9 1 6723.45 6595.25 374.07 o 5 9 1 143981.53 150460.28 2749.59 o 6 9 1 2492.06 2691.71 332.09 o 7 9 1 13355.02 14277.62 1591.82 o 8 9 1 435.29 641.54 687.99 o 9 9 1 6417.09 6752.07 572.82 o 10 9 1 14479.52 16308.58 1215.51 o 11 9 1 16024.24 17207.94 1291.85 o -11 10 1 12190.15 14742.58 1328.76 o -10 10 1 15121.63 13353.14 1142.42 o -9 10 1 1398.78 1481.32 622.12 o -8 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