#------------------------------------------------------------------------------ #$Date: 2022-01-16 16:30:55 +0200 (Sun, 16 Jan 2022) $ #$Revision: 272066 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/13/56/4135637.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_4135637 _cell_angle_alpha 90.000 _cell_angle_beta 104.991 _cell_angle_gamma 90.000 _cell_length_a 30.4743 _cell_length_b 10.2536 _cell_length_c 27.1459 _exptl_crystal_F_000 3688.00 _reflns_d_resolution_high 0.8483 _cod_data_source_file jw1882.fcf _cod_data_source_block jw1882 _shelx_title ' jw1882_a.res in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 638.93 _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 0 24726.96 35505.36 1659.83 o 4 0 0 6666.04 6642.91 252.03 o 6 0 0 413.86 823.19 24.82 o 8 0 0 20375.32 23458.45 411.95 o 10 0 0 20005.20 17816.40 320.32 o 12 0 0 3089.78 3819.03 80.40 o 14 0 0 20518.17 21709.45 756.93 o 16 0 0 15688.92 15168.11 1097.63 o 18 0 0 2845.07 3057.98 143.57 o 20 0 0 1723.97 1721.48 63.63 o 22 0 0 16122.02 17059.09 392.43 o 24 0 0 2438.13 2940.49 94.33 o 26 0 0 4480.43 3868.14 132.50 o 28 0 0 796.75 1059.12 60.15 o 30 0 0 1029.41 807.56 66.65 o 32 0 0 1795.38 1335.32 73.85 o 34 0 0 484.65 609.33 61.69 o 1 1 0 22192.03 22566.62 588.97 o 3 1 0 1742.03 2392.96 48.05 o 5 1 0 33518.60 51241.14 1496.80 o 7 1 0 6388.70 6457.56 105.98 o 9 1 0 18267.89 23209.18 300.70 o 11 1 0 17691.53 16459.85 224.89 o 13 1 0 11329.99 11338.30 157.80 o 15 1 0 7240.78 7043.20 94.56 o 17 1 0 6210.95 5443.61 75.98 o 19 1 0 1337.15 1253.70 25.62 o 21 1 0 1987.51 1728.54 36.98 o 23 1 0 1693.94 1539.57 45.24 o 25 1 0 2737.31 2811.35 70.79 o 27 1 0 207.12 676.88 50.60 o 29 1 0 267.94 356.57 120.57 o 31 1 0 1569.36 1916.48 243.02 o 31 1 0 2744.19 2379.03 196.90 o 33 1 0 131.76 -95.17 183.99 o 0 2 0 2734.90 2573.89 78.61 o 2 2 0 36875.16 40247.07 583.75 o 4 2 0 17854.21 19083.79 257.76 o 6 2 0 1933.42 2633.36 52.80 o 8 2 0 15715.25 15243.95 195.87 o 10 2 0 2790.74 2363.36 42.68 o 12 2 0 6739.73 7060.37 110.05 o 14 2 0 8026.95 7213.91 169.55 o 16 2 0 605.89 1046.68 26.58 o 18 2 0 2285.34 2458.97 95.12 o 20 2 0 8743.85 9311.32 167.71 o 22 2 0 3667.14 3769.74 87.76 o 24 2 0 914.33 1159.62 42.16 o 26 2 0 964.77 1044.39 43.20 o 28 2 0 550.40 551.57 38.79 o 30 2 0 2574.36 1962.23 75.59 o 32 2 0 594.64 743.96 50.07 o 34 2 0 841.32 845.02 56.86 o 1 3 0 365454.41 401709.84 5131.58 o 3 3 0 76298.16 78633.73 2154.73 o 5 3 0 20052.86 19385.84 272.17 o 7 3 0 8906.69 9289.92 139.96 o 9 3 0 700.11 832.89 18.26 o 11 3 0 7020.92 7020.09 92.76 o 13 3 0 17165.45 14735.15 205.02 o 15 3 0 7280.32 6876.01 103.09 o 17 3 0 3249.09 2516.94 43.13 o 19 3 0 1922.85 2053.59 41.50 o 21 3 0 6482.44 6556.27 127.29 o 23 3 0 1200.37 2069.98 57.71 o 25 3 0 575.98 646.59 41.10 o 27 3 0 1696.95 1852.16 70.42 o 29 3 0 810.38 1207.92 148.34 o 31 3 0 294.29 627.72 223.51 o 33 3 0 297.72 262.58 110.61 o 0 4 0 126296.16 114990.73 1986.13 o 2 4 0 7413.50 8535.37 107.68 o 4 4 0 4050.69 3616.13 51.00 o 6 4 0 1121.80 1441.71 26.05 o 8 4 0 4526.39 4195.89 58.11 o 10 4 0 22424.37 26149.49 335.30 o 12 4 0 10617.20 12418.15 192.21 o 14 4 0 1395.30 1497.81 68.44 o 16 4 0 681.23 330.77 130.63 o 16 4 0 457.11 356.86 116.89 o 18 4 0 4718.25 6096.12 191.78 o 20 4 0 538.48 972.62 61.29 o 22 4 0 500.31 543.84 43.70 o 24 4 0 665.73 725.54 36.59 o 26 4 0 1605.58 953.51 45.35 o 28 4 0 2049.04 1885.41 65.96 o 30 4 0 97.96 72.67 35.73 o 32 4 0 553.88 511.42 45.19 o 1 5 0 425.22 2248.40 136.21 o 3 5 0 3534.35 3265.92 63.45 o 5 5 0 25354.56 27632.91 410.94 o 7 5 0 1852.12 2592.59 53.27 o 9 5 0 5640.89 4921.78 75.23 o 11 5 0 1144.73 1303.31 27.43 o 13 5 0 2223.22 1765.51 32.58 o 15 5 0 4429.04 3709.96 69.96 o 17 5 0 1031.50 669.71 29.43 o 19 5 0 484.43 722.30 35.20 o 21 5 0 977.65 889.23 37.31 o 23 5 0 1119.72 1205.42 45.59 o 25 5 0 1557.52 1956.99 59.57 o 27 5 0 803.87 1052.57 78.98 o 29 5 0 173.79 155.23 122.47 o 31 5 0 195.17 404.74 150.10 o 0 6 0 35880.82 42333.44 814.52 o 2 6 0 48891.20 50684.79 761.01 o 4 6 0 2008.91 2473.74 44.08 o 6 6 0 8851.44 9316.41 133.15 o 8 6 0 5035.18 5674.71 90.47 o 10 6 0 1397.23 1690.23 35.01 o 12 6 0 1016.34 1166.67 41.58 o 14 6 0 651.17 793.84 80.32 o 16 6 0 172.36 334.10 22.55 o 18 6 0 1069.38 1556.55 82.94 o 20 6 0 1159.54 1427.16 64.07 o 22 6 0 1923.32 2511.43 68.87 o 24 6 0 176.87 160.19 38.86 o 26 6 0 2742.38 1682.49 80.64 o 28 6 0 907.53 679.52 47.41 o 30 6 0 241.79 205.12 67.01 o 1 7 0 27698.39 33420.94 1685.71 o 3 7 0 2553.39 3158.75 80.39 o 5 7 0 3192.91 2827.82 81.47 o 7 7 0 2572.56 2800.64 60.13 o 9 7 0 419.01 1021.68 35.18 o 11 7 0 2032.75 1919.67 46.83 o 13 7 0 1368.88 1031.80 31.69 o 15 7 0 797.71 565.06 25.03 o 17 7 0 2416.95 2494.21 50.73 o 19 7 0 1177.03 930.71 34.76 o 21 7 0 560.94 438.21 39.93 o 23 7 0 1021.32 1589.12 71.16 o 25 7 0 1530.37 1954.85 91.71 o 27 7 0 474.31 670.93 72.72 o 0 8 0 14616.18 12488.05 338.73 o 2 8 0 779.61 570.23 32.52 o 4 8 0 10768.01 9566.91 212.96 o 6 8 0 399.10 467.64 33.67 o 8 8 0 1725.01 1862.68 54.62 o 10 8 0 4101.08 4551.68 99.96 o 12 8 0 3118.11 4117.40 122.06 o 14 8 0 274.77 367.11 80.35 o 16 8 0 361.40 917.02 126.03 o 18 8 0 1537.28 1469.38 94.35 o 20 8 0 541.18 431.36 72.97 o 22 8 0 148.32 559.72 246.41 o 24 8 0 375.69 299.60 46.83 o 26 8 0 932.46 1490.64 155.87 o 1 9 0 640.55 7845.35 588.04 o 3 9 0 15880.94 20773.63 533.12 o 5 9 0 5569.26 7024.51 190.68 o 7 9 0 1776.99 2140.65 59.84 o 9 9 0 888.47 835.97 39.51 o 11 9 0 1572.70 1226.38 43.10 o 13 9 0 696.08 525.02 27.33 o 15 9 0 2119.51 1685.04 39.27 o 17 9 0 322.85 331.17 34.37 o 19 9 0 913.25 768.33 56.80 o 21 9 0 525.34 914.86 59.97 o 23 9 0 964.47 1379.67 176.78 o 0 10 0 241.13 314.56 36.52 o 2 10 0 2869.12 2301.06 55.47 o 4 10 0 373.37 356.52 29.33 o 6 10 0 1352.36 1425.22 47.31 o 8 10 0 486.07 679.68 43.96 o 10 10 0 721.88 1034.30 53.58 o 12 10 0 1920.25 2204.57 141.82 o 14 10 0 279.08 496.30 46.10 o 16 10 0 908.00 1698.57 194.74 o 18 10 0 599.77 1125.39 119.82 o 1 11 0 1887.24 1976.92 107.89 o 3 11 0 1785.07 1787.44 197.67 o 5 11 0 549.72 631.30 117.89 o 7 11 0 197.52 268.94 65.57 o 9 11 0 752.95 601.20 42.53 o 11 11 0 392.43 425.39 40.57 o 13 11 0 191.21 422.04 43.86 o 0 12 0 93.41 907.11 74.32 o 2 12 0 2417.60 2010.49 70.79 o 4 12 0 952.45 1162.67 245.60 o -32 0 14 1046.48 653.12 140.22 o -28 0 12 467.52 420.31 46.84 o -24 0 10 424.28 953.21 63.54 o -20 0 8 9420.20 10945.86 295.04 o -16 0 6 391.05 879.41 130.37 o -14 0 6 2180.72 2722.88 100.52 o -10 0 4 29154.92 26739.46 485.82 o -6 0 2 30799.81 55886.46 1085.78 o 2 0 0 22007.93 37258.45 1263.27 o -2 0 2 8765.72 10898.12 443.86 o -6 0 4 101569.84 138580.14 2753.21 o -10 0 6 2287.92 2266.74 49.60 o -14 0 8 731.00 732.20 44.91 o -20 0 10 1855.86 2077.15 77.92 o -24 0 12 12488.35 16269.78 428.89 o -28 0 14 124.74 64.75 50.03 o -32 0 16 16.77 75.41 60.64 o -33 1 1 456.86 228.65 111.18 o -31 1 1 2057.57 1862.31 243.89 o -31 1 1 1946.58 2005.51 242.31 o -29 1 1 893.85 1136.94 134.46 o -27 1 1 3609.97 4261.39 105.48 o -25 1 1 5586.57 6174.29 136.45 o -23 1 1 1937.70 2119.69 65.09 o -21 1 1 3212.16 3301.56 59.59 o -19 1 1 2312.41 2479.91 42.51 o -17 1 1 15465.73 16108.54 240.64 o -15 1 1 3670.72 3267.09 46.18 o -13 1 1 19816.99 20865.17 260.02 o -11 1 1 3599.32 3367.34 54.72 o -9 1 1 2245.74 3164.05 53.30 o -7 1 1 45740.46 51327.69 720.01 o -5 1 1 50688.87 61481.86 2338.09 o -3 1 1 21538.52 20824.42 387.62 o -1 1 1 20870.46 17514.40 447.09 o 1 1 1 8479.98 8316.30 208.28 o 3 1 1 3978.19 3434.42 49.21 o 5 1 1 24305.40 33318.04 772.49 o 7 1 1 41175.89 46203.43 603.05 o 9 1 1 7653.41 9709.61 123.76 o 11 1 1 27623.90 26303.27 325.20 o 13 1 1 2761.98 3489.26 57.91 o 15 1 1 12109.33 12072.26 160.79 o 17 1 1 954.83 847.89 19.76 o 19 1 1 2112.72 1627.14 31.04 o 21 1 1 1560.80 1810.93 36.99 o 23 1 1 4454.24 4657.38 94.75 o 25 1 1 8640.42 11647.05 224.49 o 27 1 1 2289.16 2819.43 90.14 o 29 1 1 859.55 1079.69 134.37 o 31 1 1 165.46 196.28 216.90 o 31 1 1 44.70 295.11 172.85 o 33 1 1 219.03 223.58 101.66 o -34 2 1 240.53 401.13 48.24 o -32 2 1 1140.06 956.67 51.11 o -30 2 1 839.63 955.23 48.44 o -28 2 1 1100.79 1125.96 40.67 o -26 2 1 10072.48 9014.98 182.37 o -24 2 1 2827.66 3470.84 85.51 o -22 2 1 1171.36 1586.13 54.60 o -20 2 1 2948.95 3543.45 76.83 o -18 2 1 5797.60 6443.34 359.70 o -16 2 1 9768.32 13391.10 1008.56 o -14 2 1 12026.68 13287.87 335.96 o -12 2 1 25159.49 35759.62 542.27 o -10 2 1 11789.88 11626.13 167.29 o -8 2 1 29833.60 39752.57 497.86 o -6 2 1 84435.45 104007.27 1340.47 o -4 2 1 6108.88 8423.20 113.43 o -2 2 1 39196.69 41830.30 609.44 o 0 2 1 99392.22 116243.72 1529.61 o 2 2 1 19192.76 18111.84 247.27 o 4 2 1 28084.41 32752.41 436.54 o 6 2 1 42192.46 50783.22 583.89 o 8 2 1 3955.03 3058.37 45.64 o 10 2 1 19394.37 19690.31 253.13 o 12 2 1 10337.53 15264.97 249.57 o 14 2 1 11062.95 11976.44 342.90 o 16 2 1 8946.35 11651.10 880.07 o 18 2 1 1772.29 1714.95 62.31 o 20 2 1 1778.46 2106.70 51.35 o 22 2 1 2677.56 2752.33 61.74 o 24 2 1 8870.03 10552.84 209.99 o 26 2 1 602.09 667.73 40.44 o 28 2 1 374.30 415.37 45.09 o 30 2 1 491.62 457.96 41.13 o 32 2 1 671.73 663.85 44.52 o -33 3 1 338.37 46.57 113.33 o -31 3 1 584.12 691.82 191.18 o -29 3 1 979.14 947.07 140.87 o -27 3 1 565.34 1012.60 63.62 o -25 3 1 2036.86 1987.67 59.74 o -23 3 1 3991.96 4544.69 97.66 o -21 3 1 3601.14 3066.36 85.61 o -19 3 1 596.27 471.16 21.60 o -17 3 1 6747.86 6161.93 93.48 o -15 3 1 15648.81 14365.67 219.34 o -13 3 1 10453.12 10328.69 147.70 o -11 3 1 9232.99 9094.15 119.40 o -9 3 1 8166.15 8533.04 119.36 o -7 3 1 7731.45 5913.61 95.78 o -5 3 1 24760.80 19638.77 292.49 o -3 3 1 68541.60 71265.12 3430.80 o -1 3 1 93048.88 99366.22 1172.62 o 1 3 1 23449.70 40313.30 486.68 o 3 3 1 45276.71 44573.27 1437.29 o 5 3 1 68570.77 72489.58 965.93 o 7 3 1 7715.27 9580.84 131.17 o 9 3 1 5739.08 3406.06 48.79 o 11 3 1 3744.18 4394.01 60.51 o 13 3 1 4253.09 3801.00 56.86 o 15 3 1 1990.27 1816.14 32.96 o 17 3 1 2250.18 1640.10 32.49 o 19 3 1 1602.37 1493.98 35.01 o 21 3 1 1347.68 1526.28 48.15 o 23 3 1 12034.84 13406.32 257.05 o 25 3 1 1973.55 2456.82 68.48 o 27 3 1 1020.92 1296.01 62.17 o 29 3 1 2290.92 2557.20 192.92 o 31 3 1 824.24 606.29 123.98 o 31 3 1 880.14 747.90 193.68 o 33 3 1 430.00 212.90 142.61 o -32 4 1 702.82 690.35 48.69 o -30 4 1 244.77 -4.32 59.07 o -28 4 1 1152.43 994.59 43.67 o -26 4 1 499.45 504.57 32.73 o -24 4 1 1100.04 836.62 45.23 o -22 4 1 1204.49 1347.21 49.24 o -20 4 1 2646.42 3067.87 99.84 o -18 4 1 1351.32 1738.44 84.09 o -16 4 1 181.83 322.51 136.46 o -16 4 1 642.45 889.55 139.03 o -14 4 1 4053.62 3624.36 114.66 o -12 4 1 6236.96 6345.76 103.38 o -10 4 1 5309.51 7373.21 111.85 o -8 4 1 9469.01 7313.01 100.32 o -6 4 1 12651.19 14227.68 187.73 o -4 4 1 6773.70 5625.83 84.51 o -2 4 1 7205.22 8048.21 102.75 o 0 4 1 1341.41 2603.13 43.67 o 2 4 1 866.77 1082.93 21.64 o 4 4 1 8758.23 8051.68 105.77 o 6 4 1 4268.39 3891.74 56.37 o 8 4 1 8779.42 9283.03 122.52 o 10 4 1 22827.99 25967.89 373.56 o 12 4 1 2999.97 3008.87 52.10 o 14 4 1 2686.56 2534.37 85.07 o 16 4 1 559.52 666.80 78.19 o 16 4 1 582.59 441.44 133.99 o 18 4 1 6630.01 8104.08 281.19 o 20 4 1 5918.35 6470.87 151.13 o 22 4 1 969.11 1047.43 53.14 o 24 4 1 2561.85 2761.89 71.70 o 26 4 1 52.57 50.62 33.19 o 28 4 1 1239.14 1376.16 53.72 o 30 4 1 770.29 383.99 37.02 o 32 4 1 222.42 286.76 52.67 o -31 5 1 759.30 504.55 152.89 o -29 5 1 384.20 320.24 101.32 o -27 5 1 1181.97 1542.81 74.53 o -25 5 1 7122.20 8658.96 167.96 o -23 5 1 1013.86 1316.72 46.20 o -21 5 1 3221.62 3537.57 76.04 o -19 5 1 2402.99 2872.77 61.98 o -17 5 1 2770.88 2433.32 52.94 o -15 5 1 1845.97 1462.37 28.77 o -13 5 1 10679.02 12048.91 211.00 o -11 5 1 2066.83 2056.75 37.89 o -9 5 1 1887.60 2245.50 37.82 o -7 5 1 4964.25 5303.10 76.00 o -5 5 1 9709.00 15290.22 229.21 o -3 5 1 3944.88 3702.48 76.23 o -1 5 1 20069.71 16469.26 1226.93 o 1 5 1 19390.33 21277.97 868.37 o 3 5 1 5863.01 4710.59 80.36 o 5 5 1 6294.14 7235.26 114.07 o 7 5 1 21237.91 24159.60 350.09 o 9 5 1 3758.74 4017.07 64.28 o 11 5 1 4640.81 4484.88 70.92 o 13 5 1 3171.04 2235.33 40.48 o 15 5 1 3017.36 3167.49 60.35 o 17 5 1 4315.43 3250.16 84.70 o 19 5 1 1144.45 1212.45 40.10 o 21 5 1 1383.62 1259.96 44.48 o 23 5 1 1837.74 2071.84 52.85 o 25 5 1 3723.70 3791.58 88.07 o 27 5 1 1318.07 1808.43 78.00 o 29 5 1 218.39 169.38 123.15 o 31 5 1 564.82 728.14 159.02 o -30 6 1 146.52 70.65 47.21 o -28 6 1 997.69 937.74 50.00 o -26 6 1 3234.88 2164.54 71.71 o -24 6 1 952.35 621.59 42.87 o -22 6 1 3327.61 3517.40 90.96 o -20 6 1 1572.85 1705.41 61.36 o -18 6 1 3688.67 5236.15 187.32 o -16 6 1 688.28 888.38 31.22 o -14 6 1 3566.91 4362.34 192.49 o -12 6 1 2538.33 2843.61 65.91 o -10 6 1 3101.15 3556.20 63.54 o -8 6 1 8031.22 7951.11 117.66 o -6 6 1 8934.51 9584.07 134.37 o -4 6 1 1010.22 974.54 27.76 o -2 6 1 45468.48 45994.39 732.40 o 0 6 1 99521.91 99934.95 1514.01 o 2 6 1 33405.72 31538.46 463.76 o 4 6 1 2751.25 3120.17 51.30 o 6 6 1 4630.21 4416.49 75.15 o 8 6 1 5002.72 5630.16 89.71 o 10 6 1 2947.83 2986.46 56.47 o 12 6 1 2086.67 2278.66 55.24 o 14 6 1 2001.34 2182.99 107.32 o 16 6 1 436.35 436.39 24.54 o 18 6 1 953.76 1367.36 91.71 o 20 6 1 275.89 384.77 63.63 o 22 6 1 849.88 1071.59 48.04 o 24 6 1 2209.30 2479.29 68.90 o 26 6 1 832.03 692.58 171.72 o 28 6 1 527.78 481.75 49.05 o -27 7 1 645.95 701.49 84.70 o -25 7 1 1061.91 950.77 202.40 o -23 7 1 1258.32 1848.50 63.80 o -21 7 1 282.46 248.61 38.01 o -19 7 1 666.03 559.44 31.55 o -17 7 1 1265.94 1032.71 33.72 o -15 7 1 2263.47 1464.68 35.63 o -13 7 1 1127.74 880.04 27.21 o -11 7 1 4981.52 4078.38 84.44 o -9 7 1 2633.01 2582.86 61.24 o -7 7 1 1396.40 1262.96 36.56 o -5 7 1 200.92 361.46 35.44 o -3 7 1 2583.34 3399.47 90.58 o -1 7 1 4296.97 6635.97 334.31 o 1 7 1 4038.08 5947.56 446.89 o 3 7 1 2605.74 2626.29 72.79 o 5 7 1 801.23 848.63 38.18 o 7 7 1 3129.14 3114.33 68.00 o 9 7 1 2669.63 2185.35 56.03 o 11 7 1 904.62 1037.61 30.85 o 13 7 1 2216.58 1650.53 42.49 o 15 7 1 688.83 610.16 29.42 o 17 7 1 554.14 367.10 28.77 o 19 7 1 1056.84 914.33 37.05 o 21 7 1 2207.53 1934.71 58.62 o 23 7 1 699.55 707.25 56.62 o 25 7 1 2086.88 2525.95 93.37 o 27 7 1 1129.47 1116.45 91.88 o -26 8 1 798.60 740.32 59.64 o -24 8 1 937.02 715.94 49.79 o -22 8 1 655.38 472.37 227.32 o -20 8 1 438.21 248.54 80.48 o -18 8 1 757.74 848.45 84.63 o -16 8 1 1060.50 1320.97 240.65 o -14 8 1 1140.63 1717.25 95.86 o -12 8 1 877.39 1659.87 67.04 o -10 8 1 996.90 1194.97 53.62 o -8 8 1 1181.44 1922.57 51.95 o -6 8 1 556.98 464.91 36.28 o -4 8 1 2721.97 3030.26 78.45 o -2 8 1 862.90 602.36 27.60 o 0 8 1 3355.17 2694.70 66.36 o 2 8 1 664.85 442.20 26.41 o 4 8 1 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