#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019515.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_2019515 _cell_angle_alpha 90.000 _cell_angle_beta 106.285 _cell_angle_gamma 90.000 _cell_length_a 23.5510 _cell_length_b 11.0936 _cell_length_c 20.7693 _exptl_crystal_F_000 2480.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file fa33354sup4.hkl _cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NM36 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 920.48 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-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 4 0 0 310012.66 265983.81 4221.40 o 6 0 0 36521.27 30348.21 1420.11 o 8 0 0 24328.85 22527.31 991.75 o 10 0 0 2086.94 3046.39 454.93 o 12 0 0 34653.04 35655.26 2453.63 o 14 0 0 207670.38 205251.20 2584.01 o 16 0 0 76654.45 75735.34 1407.40 o 18 0 0 4477.22 3731.60 613.70 o 20 0 0 66476.27 68284.55 2362.88 o 22 0 0 15690.13 16456.01 1265.09 o 24 0 0 664.53 568.26 357.02 o 26 0 0 8319.69 9886.15 1056.62 o 28 0 0 7331.64 9180.41 1467.69 o 3 1 0 12156.73 18107.10 160.72 o 5 1 0 265437.12 312591.19 3570.61 o 7 1 0 20116.59 23212.70 688.71 o 9 1 0 518.73 331.46 347.51 o 11 1 0 688.41 1097.34 498.36 o 13 1 0 70082.36 71085.74 1394.59 o 15 1 0 130809.78 128677.55 1906.60 o 17 1 0 7607.49 7538.17 460.89 o 19 1 0 21085.07 21973.53 767.76 o 21 1 0 38795.32 40735.12 1098.08 o 23 1 0 419.22 276.98 264.94 o 25 1 0 3626.23 3735.23 540.13 o 27 1 0 6016.64 7772.40 914.18 o 29 1 0 2284.05 1695.42 672.34 o 0 2 0 283373.72 357721.69 3649.17 o 2 2 0 7487.50 12881.70 401.12 o 4 2 0 1426.51 4550.54 227.40 o 6 2 0 6414.38 4572.43 144.72 o 8 2 0 1876.48 1864.14 322.46 o 10 2 0 6649.45 6311.68 484.03 o 12 2 0 1531.17 1236.34 209.31 o 14 2 0 23085.59 23063.82 739.77 o 16 2 0 19393.94 17557.88 668.04 o 18 2 0 150.81 345.72 206.22 o 20 2 0 8616.12 8829.57 541.88 o 22 2 0 2052.40 1910.06 307.99 o 24 2 0 595.77 716.61 447.05 o 26 2 0 2071.46 3062.27 628.21 o 28 2 0 827.05 1265.17 550.37 o 1 3 0 53628.57 62667.93 639.01 o 3 3 0 46907.25 45867.86 416.45 o 5 3 0 21206.47 20605.73 338.93 o 7 3 0 2496.17 2438.38 140.26 o 9 3 0 44725.65 41189.52 827.52 o 11 3 0 144.83 96.67 128.58 o 13 3 0 8438.77 7930.14 430.70 o 15 3 0 2301.35 2131.32 261.35 o 17 3 0 3222.10 2709.23 296.27 o 19 3 0 5034.42 5245.24 390.36 o 21 3 0 351.31 59.03 286.16 o 23 3 0 617.22 693.91 374.12 o 25 3 0 947.28 1012.67 420.21 o 27 3 0 528.32 573.80 448.21 o 0 4 0 268364.91 297932.75 6582.93 o 2 4 0 16898.57 18771.09 486.44 o 4 4 0 39192.49 39803.28 530.14 o 6 4 0 84697.81 86698.91 1969.32 o 8 4 0 63980.16 62643.39 1291.75 o 10 4 0 33655.37 31698.55 789.41 o 12 4 0 19686.01 17486.10 909.30 o 14 4 0 71495.39 64408.43 1812.69 o 16 4 0 7274.29 7188.62 389.74 o 18 4 0 16251.60 14492.28 670.68 o 20 4 0 16659.00 15504.23 831.21 o 22 4 0 5255.58 5477.88 648.11 o 24 4 0 1996.04 2457.63 480.30 o 26 4 0 1460.37 1246.83 431.27 o 28 4 0 4775.19 6839.52 955.54 o 1 5 0 125926.89 130563.35 1384.99 o 3 5 0 4230.95 3342.22 196.52 o 5 5 0 66306.86 66621.98 1003.42 o 7 5 0 183105.25 182020.92 2193.37 o 9 5 0 94534.83 91226.73 1384.89 o 11 5 0 6166.90 5815.80 358.19 o 13 5 0 83072.43 78262.21 1655.38 o 15 5 0 44373.23 43260.66 1336.64 o 17 5 0 380.80 381.51 241.62 o 19 5 0 16803.27 16960.47 850.35 o 21 5 0 29692.66 30616.15 1308.91 o 23 5 0 4640.96 4784.94 629.42 o 25 5 0 484.08 422.06 449.08 o 27 5 0 6328.30 7265.67 1016.33 o 0 6 0 68594.21 72007.34 1468.67 o 2 6 0 49845.38 53609.20 1008.86 o 4 6 0 441.47 338.63 111.10 o 6 6 0 175039.36 175215.44 3303.22 o 8 6 0 128894.31 121772.34 1647.82 o 10 6 0 948.55 980.60 234.44 o 12 6 0 37426.52 35639.50 987.97 o 14 6 0 38566.30 36925.87 948.98 o 16 6 0 8496.80 6976.49 567.31 o 18 6 0 3534.30 2623.21 380.31 o 20 6 0 23067.04 25005.85 1522.61 o 22 6 0 11591.09 12612.31 1054.57 o 24 6 0 408.33 541.22 466.16 o 26 6 0 4268.63 5478.75 789.76 o 1 7 0 23302.86 26216.50 655.47 o 3 7 0 2245.23 2355.41 256.68 o 5 7 0 23256.73 22790.43 541.53 o 7 7 0 80427.46 77965.09 2818.80 o 9 7 0 5248.38 4623.18 284.61 o 11 7 0 5787.04 6436.08 420.37 o 13 7 0 9187.74 9777.29 659.52 o 15 7 0 3199.45 2757.70 394.35 o 17 7 0 89.28 247.61 302.60 o 19 7 0 1373.06 1018.75 511.50 o 21 7 0 12035.54 12222.32 1250.10 o 23 7 0 1347.54 1411.50 506.36 o 25 7 0 1673.26 1064.63 501.83 o 0 8 0 598.23 378.05 249.94 o 2 8 0 1029.63 639.63 192.55 o 4 8 0 2800.49 2432.84 243.06 o 6 8 0 342.90 2028.44 875.69 o 8 8 0 150.14 353.72 263.26 o 10 8 0 3346.88 3830.00 387.42 o 12 8 0 857.30 1172.26 183.35 o 14 8 0 5041.08 5807.89 510.46 o 16 8 0 55.45 110.01 276.79 o 18 8 0 983.19 432.40 420.49 o 20 8 0 980.70 594.73 479.27 o 22 8 0 184.26 761.15 544.12 o 24 8 0 799.25 410.66 599.86 o 1 9 0 12694.76 13142.68 511.80 o 3 9 0 15089.08 14118.50 490.17 o 5 9 0 2861.30 3606.67 331.32 o 7 9 0 49555.28 48743.96 1368.57 o 9 9 0 21361.28 20055.43 889.74 o 11 9 0 13542.21 14127.01 863.28 o 13 9 0 17618.79 20049.94 1328.36 o 15 9 0 6680.92 6329.32 560.09 o 17 9 0 9.80 83.82 337.08 o 19 9 0 2421.75 1577.64 676.98 o 21 9 0 2709.45 3231.96 1032.33 o 0 10 0 31829.68 32200.57 1270.57 o 2 10 0 26553.82 27083.14 738.61 o 4 10 0 181.50 176.59 202.74 o 6 10 0 57991.30 59859.83 1450.97 o 8 10 0 69946.23 70762.23 1749.45 o 10 10 0 2621.81 2436.00 558.84 o 12 10 0 46224.70 47784.46 1949.01 o 14 10 0 22514.07 23294.40 1111.82 o 16 10 0 1170.18 1375.91 492.40 o 18 10 0 426.52 205.24 437.74 o 20 10 0 8394.53 9103.50 1040.54 o 1 11 0 20467.71 19915.77 680.67 o 3 11 0 5615.29 5374.61 384.38 o 5 11 0 10141.92 10302.74 569.75 o 7 11 0 74541.12 73984.51 1816.56 o 9 11 0 26142.02 24356.56 1394.92 o 11 11 0 10947.75 12010.86 1056.29 o 13 11 0 21792.19 23610.38 1509.09 o 15 11 0 9449.96 9770.02 1072.17 o 17 11 0 25.03 28.58 539.22 o 0 12 0 3055.84 3471.83 425.40 o 2 12 0 3344.34 2804.15 343.95 o 4 12 0 78.84 195.60 298.54 o 6 12 0 13475.63 13695.79 774.85 o 8 12 0 21005.60 22380.56 1091.22 o 10 12 0 1839.80 1400.69 399.37 o 12 12 0 7816.61 8336.06 852.25 o 14 12 0 8081.35 6404.44 899.67 o 16 12 0 75.35 471.91 523.15 o 1 13 0 602.86 858.68 274.06 o 3 13 0 119.70 412.63 296.17 o 5 13 0 14.25 221.77 317.46 o 7 13 0 680.31 1183.77 366.99 o 9 13 0 2209.68 2441.00 419.69 o 11 13 0 177.59 423.60 356.89 o 0 14 0 12466.31 11673.44 1348.48 o 2 14 0 3002.39 2681.63 402.88 o 4 14 0 183.78 258.92 357.42 o 6 14 0 2792.09 2560.81 475.81 o -29 1 1 2948.12 3581.19 1176.17 o -27 1 1 1592.96 2279.24 562.22 o -25 1 1 34.00 9.74 327.10 o -23 1 1 475.71 389.06 253.51 o -21 1 1 6564.68 6880.52 499.89 o -19 1 1 13399.88 13591.06 612.17 o -17 1 1 449.60 511.31 258.43 o -15 1 1 84938.85 82095.93 1876.09 o -13 1 1 36072.05 33280.43 1364.92 o -11 1 1 8890.41 9040.76 599.09 o -9 1 1 9003.42 9037.23 460.38 o -7 1 1 6112.24 5585.86 350.00 o -5 1 1 18162.57 15517.61 307.12 o -3 1 1 14259.15 17356.20 825.75 o 3 1 1 1407.63 4746.61 251.28 o 5 1 1 40525.83 39793.30 506.27 o 7 1 1 47315.86 45992.97 1058.61 o 9 1 1 21455.85 20802.94 548.37 o 11 1 1 7411.51 7500.18 330.24 o 13 1 1 54907.16 49593.41 906.49 o 15 1 1 11494.22 10694.15 523.52 o 17 1 1 302.62 410.44 207.66 o 19 1 1 5189.96 5267.24 415.16 o 21 1 1 10031.92 10113.50 569.98 o 23 1 1 3194.77 3929.36 464.08 o 25 1 1 956.96 1231.90 474.93 o 27 1 1 3196.80 4269.09 697.67 o -28 2 1 8566.49 10722.06 1077.40 o -26 2 1 1704.45 2420.12 558.93 o -24 2 1 245.54 427.82 359.21 o -22 2 1 6399.79 6365.53 514.32 o -20 2 1 35208.04 34127.46 1060.59 o -18 2 1 11089.32 10169.46 589.65 o -16 2 1 72794.83 70352.34 1557.21 o -14 2 1 191016.84 178247.25 2728.44 o -12 2 1 18511.01 16574.71 933.20 o -10 2 1 44119.27 42814.89 1163.73 o -8 2 1 50058.71 52993.72 1121.35 o -6 2 1 55310.02 62492.54 749.91 o -4 2 1 11782.95 15214.61 331.53 o -2 2 1 156180.58 176029.72 1542.27 o 0 2 1 427475.56 513035.69 2758.87 o 2 2 1 185793.94 231694.22 3545.88 o 4 2 1 68799.93 65558.74 1026.36 o 6 2 1 212767.61 217354.36 1246.09 o 8 2 1 80270.42 80587.74 926.39 o 10 2 1 186.33 250.00 132.87 o 12 2 1 75108.58 69819.09 1263.54 o 14 2 1 85970.55 78732.58 1675.71 o 16 2 1 4957.44 4985.85 394.83 o 18 2 1 6342.97 6003.66 425.83 o 20 2 1 25382.58 26404.32 916.69 o 22 2 1 16832.36 17237.36 909.18 o 24 2 1 465.99 533.02 395.77 o 26 2 1 8290.00 10651.37 1004.00 o 28 2 1 5907.32 6730.33 862.12 o -29 3 1 7577.21 9432.15 964.73 o -27 3 1 5918.30 6680.18 746.88 o -25 3 1 487.58 458.09 353.80 o -23 3 1 2543.14 2952.44 560.56 o -21 3 1 23703.35 23339.18 885.66 o -19 3 1 24870.23 24366.49 839.00 o -17 3 1 2145.21 2257.35 306.16 o -15 3 1 165659.20 159265.86 2567.05 o -13 3 1 135330.06 127984.05 2867.53 o -11 3 1 2861.33 3458.25 299.92 o -9 3 1 69197.28 65218.96 1409.11 o -7 3 1 109291.84 105473.43 1273.11 o -5 3 1 37822.20 35982.46 454.23 o -3 3 1 55455.64 63979.38 600.38 o -1 3 1 469291.12 533146.06 4467.96 o 1 3 1 195165.19 209071.66 2948.06 o 3 3 1 1288.26 1373.89 154.10 o 5 3 1 124176.49 126080.18 1509.71 o 7 3 1 214289.02 205313.14 2904.14 o 9 3 1 14527.08 13510.72 329.31 o 11 3 1 49286.00 46947.11 1048.60 o 13 3 1 100864.79 94734.57 1397.40 o 15 3 1 26999.62 25600.92 1037.93 o 17 3 1 10.17 110.36 162.91 o 19 3 1 17111.12 16351.28 695.75 o 21 3 1 24150.30 25604.44 1232.30 o 23 3 1 6930.22 6541.95 701.31 o 25 3 1 1988.38 2770.41 571.97 o 27 3 1 12220.64 15652.03 1144.02 o -28 4 1 2840.27 3767.22 772.76 o -26 4 1 2621.15 2477.11 518.95 o -24 4 1 107.90 485.93 396.02 o -22 4 1 8455.58 9071.06 779.40 o -20 4 1 11512.40 12035.23 728.55 o -18 4 1 687.39 663.87 195.03 o -16 4 1 17430.28 15821.70 887.60 o -14 4 1 78962.27 72013.91 1200.58 o -12 4 1 48000.18 45881.07 1369.65 o -10 4 1 18733.17 17582.23 757.35 o -8 4 1 95584.54 93499.35 2125.74 o -6 4 1 13480.22 14010.32 358.53 o -4 4 1 1188.24 922.72 82.82 o -2 4 1 131949.05 141757.59 1042.68 o 0 4 1 113922.01 118689.48 1233.14 o 2 4 1 24750.50 22332.97 530.72 o 4 4 1 1278.60 1676.61 128.06 o 6 4 1 146420.28 150559.80 2539.55 o 8 4 1 81541.52 78720.41 1769.80 o 10 4 1 30766.81 29465.99 719.38 o 12 4 1 54578.33 49032.43 1096.51 o 14 4 1 12715.70 10137.51 581.94 o 16 4 1 4009.75 4227.49 332.61 o 18 4 1 599.55 715.38 262.17 o 20 4 1 12066.41 13340.82 873.92 o 22 4 1 8164.51 8594.24 899.71 o 24 4 1 22.80 158.87 388.71 o 26 4 1 3847.77 5962.13 837.41 o -27 5 1 51.40 495.48 583.28 o -25 5 1 839.02 955.45 526.54 o -23 5 1 279.04 431.35 391.10 o -21 5 1 971.99 740.37 366.17 o -19 5 1 45.93 95.26 270.92 o -17 5 1 419.93 320.02 281.70 o -15 5 1 1232.27 701.31 160.28 o -13 5 1 16990.11 17810.65 882.18 o -11 5 1 3441.01 3207.35 252.68 o -9 5 1 6988.34 6252.41 294.65 o -7 5 1 3519.90 5056.92 1586.93 o -5 5 1 20978.22 20388.51 458.34 o -3 5 1 11200.50 11256.35 417.20 o -1 5 1 15372.80 16998.82 444.43 o 1 5 1 15413.75 15764.81 612.17 o 3 5 1 81076.95 89948.62 1645.22 o 5 5 1 7691.90 7814.52 368.42 o 7 5 1 44154.70 41994.15 1140.41 o 9 5 1 5450.55 5580.75 292.88 o 11 5 1 27979.35 25022.65 1160.33 o 13 5 1 624.01 427.45 145.32 o 15 5 1 1452.98 1014.73 262.58 o 17 5 1 1843.80 2007.73 326.27 o 19 5 1 298.73 14.23 310.74 o 21 5 1 992.30 852.83 356.98 o 23 5 1 312.38 508.88 516.70 o 25 5 1 22.17 195.33 422.55 o 27 5 1 1199.31 1603.46 581.09 o -26 6 1 615.74 408.07 481.43 o -24 6 1 1093.41 1181.51 490.68 o -22 6 1 10033.11 12214.20 977.58 o -20 6 1 4837.59 4581.20 551.67 o -18 6 1 165.67 187.77 282.46 o -16 6 1 750.85 889.25 237.76 o -14 6 1 5684.24 5448.82 367.69 o -12 6 1 327.27 617.32 241.03 o -10 6 1 2333.91 3199.26 352.91 o -8 6 1 17564.63 18103.13 575.17 o -6 6 1 87821.77 89083.55 2324.23 o -4 6 1 11956.23 11612.61 406.05 o -2 6 1 89912.97 95960.80 1230.84 o 0 6 1 48207.46 51799.38 868.07 o 2 6 1 33722.53 35475.10 866.01 o 4 6 1 28965.01 28862.86 653.55 o 6 6 1 1634.87 1951.00 224.66 o 8 6 1 9160.97 9271.78 425.15 o 10 6 1 16136.03 15964.27 784.45 o 12 6 1 831.51 729.88 179.25 o 14 6 1 25495.31 22701.13 751.82 o 16 6 1 2420.71 2160.05 429.53 o 18 6 1 6739.26 5222.26 833.03 o 20 6 1 11526.71 12021.23 1101.53 o 22 6 1 69.64 600.64 401.83 o 24 6 1 99.10 125.76 488.46 o 26 6 1 48.70 301.92 545.87 o -25 7 1 363.10 593.14 536.72 o -23 7 1 12056.62 12944.85 1197.13 o -21 7 1 27557.80 28786.50 1615.04 o -19 7 1 3707.33 3854.41 925.62 o -17 7 1 3975.80 3139.76 498.14 o -15 7 1 11816.39 11821.53 686.00 o -13 7 1 13535.97 13295.02 721.39 o -11 7 1 2748.01 2635.14 390.27 o -9 7 1 27191.09 25631.03 669.36 o -7 7 1 164594.02 160251.48 2225.95 o -5 7 1 94825.47 95153.45 1342.30 o -3 7 1 33141.86 32066.29 798.09 o -1 7 1 187635.06 199889.38 1804.58 o 1 7 1 5941.01 6134.08 324.73 o 3 7 1 19023.65 20962.85 707.15 o 5 7 1 23519.97 21032.51 960.84 o 7 7 1 63130.91 63893.00 1351.61 o 9 7 1 34484.19 31104.12 853.65 o 11 7 1 611.60 611.26 153.14 o 13 7 1 41671.78 40344.32 1238.26 o 15 7 1 37050.96 36049.91 1226.14 o 17 7 1 1143.49 1066.75 506.76 o 19 7 1 28084.24 28330.19 1528.85 o 21 7 1 7157.54 8051.51 922.15 o 23 7 1 372.50 585.26 515.58 o 25 7 1 465.36 242.08 527.24 o -24 8 1 315.12 1152.91 664.02 o -22 8 1 33007.34 35632.90 1873.17 o -20 8 1 21249.41 19974.39 1364.46 o -18 8 1 1086.06 962.50 402.57 o -16 8 1 6061.30 6095.33 519.24 o -14 8 1 9331.26 9515.32 589.26 o -12 8 1 15442.95 14117.13 667.05 o -10 8 1 116.16 183.77 208.39 o -8 8 1 148675.78 143609.36 2095.25 o -6 8 1 153366.67 155782.94 2249.13 o -4 8 1 741.70 713.76 211.39 o -2 8 1 74258.48 75300.66 1179.69 o 0 8 1 59204.89 61373.45 1100.09 o 2 8 1 1566.06 1354.99 224.62 o 4 8 1 6350.29 6543.77 455.31 o 6 8 1 95546.97 91362.41 2436.17 o 8 8 1 67244.96 65721.45 1537.59 o 10 8 1 2118.67 1714.60 248.58 o 12 8 1 18052.57 20984.90 1037.57 o 14 8 1 56874.18 57845.70 1525.51 o 16 8 1 6322.08 5566.23 631.26 o 18 8 1 10654.88 9603.44 881.13 o 20 8 1 22081.23 23210.18 1484.85 o 22 8 1 3175.41 4528.39 820.99 o 24 8 1 125.42 392.96 490.38 o -23 9 1 5925.03 6018.82 1155.75 o -21 9 1 21193.19 23630.19 1859.11 o -19 9 1 2656.50 1914.69 612.50 o -17 9 1 1319.48 1044.92 333.70 o -15 9 1 1853.51 1642.30 349.07 o -13 9 1 7189.27 7231.47 698.79 o -11 9 1 3385.80 3729.90 371.04 o -9 9 1 20526.51 18682.81 882.64 o -7 9 1 112112.26 114590.31 3027.49 o -5 9 1 26522.80 26831.47 758.20 o -3 9 1 6253.60 5678.56 353.79 o -1 9 1 25422.19 25360.52 761.49 o 1 9 1 12967.03 13019.31 558.65 o 3 9 1 70.95 50.32 171.96 o 5 9 1 24455.90 25369.79 810.87 o 7 9 1 57482.25 58449.54 1450.92 o 9 9 1 16316.86 16468.33 746.35 o 11 9 1 2687.74 3599.29 515.51 o 13 9 1 23564.42 23332.69 1189.39 o 15 9 1 10113.52 10108.48 839.81 o 17 9 1 21.02 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