#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019522.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_2019522 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.9816 _cell_length_b 8.1243 _cell_length_c 12.8097 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.7671 _cod_data_source_file gz3264Idsup5.hkl _cod_data_source_block Id #BEGIN Tags that were not found in dictionaries: _shelx_title ' l0671h' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.48 _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, z+1/2' 'x+1/2, -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 2 0 0 14890.97 14866.89 135.03 o 4 0 0 12060.25 11624.97 117.77 o 6 0 0 4714.83 4708.15 53.23 o 8 0 0 3781.62 3686.47 46.68 o 10 0 0 212.80 206.52 6.25 o 12 0 0 2497.61 2494.38 38.02 o 14 0 0 1512.78 1570.18 26.68 o 16 0 0 31.92 31.03 4.19 o 18 0 0 163.96 184.97 8.43 o 0 1 0 268.70 279.33 2.72 o 0 1 0 228.01 237.55 2.54 o 0 1 0 206.16 217.81 2.65 o 1 1 0 15114.95 15214.68 155.85 o 1 1 0 15036.71 14900.75 121.10 o 2 1 0 175.18 170.19 1.62 o 2 1 0 158.40 150.23 1.27 o 2 1 0 206.45 196.50 1.80 o 3 1 0 16146.77 15718.32 170.64 o 3 1 0 16102.15 15687.86 149.59 o 4 1 0 42.26 48.93 1.05 o 4 1 0 38.21 45.17 0.79 o 4 1 0 49.80 56.48 1.03 o 5 1 0 5864.08 5667.23 63.40 o 5 1 0 5540.94 5417.63 56.08 o 6 1 0 58.08 66.72 1.37 o 6 1 0 52.51 58.63 1.29 o 6 1 0 68.44 77.93 1.48 o 7 1 0 10537.96 10153.82 104.23 o 7 1 0 10480.55 10075.97 111.79 o 8 1 0 158.45 154.48 2.54 o 8 1 0 175.24 172.10 2.41 o 8 1 0 206.52 198.87 2.94 o 9 1 0 2822.44 2861.92 37.40 o 9 1 0 2628.45 2732.98 36.41 o 10 1 0 592.16 594.97 7.12 o 10 1 0 771.78 803.51 9.67 o 10 1 0 654.91 678.49 7.44 o 11 1 0 1532.70 1531.91 24.27 o 11 1 0 1418.92 1474.08 23.96 o 12 1 0 721.81 724.94 9.67 o 12 1 0 612.50 605.02 7.68 o 12 1 0 553.82 547.10 8.64 o 13 1 0 1202.24 1178.43 21.06 o 13 1 0 1189.57 1164.28 23.40 o 14 1 0 298.61 299.04 7.05 o 14 1 0 389.19 389.05 7.47 o 14 1 0 330.25 329.84 5.57 o 15 1 0 560.34 562.15 13.72 o 15 1 0 531.77 511.34 13.12 o 16 1 0 155.78 151.48 4.78 o 16 1 0 132.18 132.60 4.83 o 16 1 0 119.52 102.41 5.43 o 17 1 0 832.73 853.20 19.88 o 17 1 0 815.63 850.55 20.10 o 18 1 0 167.83 172.68 6.10 o 18 1 0 142.41 145.37 5.45 o 18 1 0 128.77 135.94 9.05 o 0 2 0 16019.04 15563.94 136.53 o 1 2 0 1096.46 1115.71 8.99 o 1 2 0 991.41 1020.81 8.56 o 1 2 0 1292.14 1325.99 10.38 o 2 2 0 10654.76 10442.42 122.35 o 2 2 0 11145.71 10649.25 103.03 o 3 2 0 198.86 219.37 2.90 o 3 2 0 234.34 259.70 2.88 o 3 2 0 179.80 199.54 2.00 o 4 2 0 6329.60 6078.03 62.54 o 4 2 0 6377.26 6144.62 64.45 o 5 2 0 607.91 596.71 5.50 o 5 2 0 792.31 773.55 7.15 o 5 2 0 672.32 669.38 6.43 o 6 2 0 36557.84 35722.15 387.43 o 6 2 0 36864.23 36268.30 365.31 o 7 2 0 1545.50 1575.13 13.76 o 7 2 0 2014.30 2013.61 17.44 o 7 2 0 1709.26 1771.00 15.17 o 8 2 0 8663.21 8380.81 93.23 o 8 2 0 8811.95 8608.79 105.13 o 9 2 0 64.86 62.84 1.65 o 9 2 0 58.64 54.60 1.64 o 9 2 0 76.43 73.60 1.84 o 10 2 0 1729.87 1736.98 22.15 o 10 2 0 1706.32 1738.95 27.37 o 11 2 0 278.86 277.08 4.23 o 11 2 0 328.62 319.31 4.71 o 11 2 0 252.14 236.15 4.62 o 12 2 0 409.34 421.71 9.88 o 12 2 0 409.55 409.60 8.95 o 13 2 0 359.24 368.58 6.38 o 13 2 0 275.63 274.09 5.70 o 13 2 0 304.84 306.96 5.41 o 14 2 0 570.59 590.06 13.00 o 14 2 0 567.53 577.20 16.41 o 15 2 0 3.01 1.99 2.08 o 15 2 0 3.55 4.80 2.21 o 15 2 0 2.72 5.53 2.85 o 16 2 0 235.23 236.37 8.88 o 16 2 0 242.00 245.09 13.96 o 17 2 0 68.11 65.42 5.05 o 17 2 0 75.33 73.05 4.56 o 17 2 0 88.77 97.66 5.09 o 0 3 0 4093.43 4044.79 42.83 o 0 3 0 3473.53 3388.13 35.63 o 0 3 0 3140.75 3101.96 35.75 o 1 3 0 5452.16 5315.37 55.82 o 1 3 0 5727.65 5491.12 65.80 o 2 3 0 1891.55 1900.98 15.43 o 2 3 0 1451.32 1481.25 12.40 o 2 3 0 1605.09 1617.62 12.71 o 3 3 0 4421.56 4405.81 49.27 o 3 3 0 4524.00 4456.98 47.50 o 4 3 0 807.82 756.72 6.50 o 4 3 0 685.48 647.68 7.39 o 4 3 0 619.81 579.77 5.24 o 5 3 0 9938.01 9504.82 93.22 o 5 3 0 9704.18 9475.76 97.21 o 6 3 0 2510.11 2490.63 20.99 o 6 3 0 3271.51 3192.72 25.59 o 6 3 0 2776.08 2723.29 25.09 o 7 3 0 8862.47 8471.01 96.20 o 7 3 0 8740.85 8551.79 94.90 o 8 3 0 460.57 459.00 6.01 o 8 3 0 542.76 535.80 5.90 o 8 3 0 416.44 398.84 4.63 o 9 3 0 2295.50 2327.84 28.44 o 9 3 0 2400.16 2378.23 32.25 o 10 3 0 310.37 298.13 4.37 o 10 3 0 365.76 361.65 4.75 o 10 3 0 280.63 281.60 4.50 o 11 3 0 912.17 936.39 16.21 o 11 3 0 897.72 902.98 14.67 o 12 3 0 6.55 5.49 1.32 o 12 3 0 5.03 6.68 2.17 o 12 3 0 5.56 5.49 1.41 o 13 3 0 428.08 420.75 10.19 o 13 3 0 429.79 441.77 10.80 o 14 3 0 76.24 69.35 3.95 o 14 3 0 99.37 102.37 4.36 o 14 3 0 84.32 89.26 3.20 o 15 3 0 138.93 154.87 7.12 o 16 3 0 5.90 4.08 3.59 o 16 3 0 5.01 5.02 3.64 o 16 3 0 4.53 0.28 2.70 o 17 3 0 129.32 129.47 7.43 o 0 4 0 37434.97 36652.13 374.28 o 1 4 0 4094.48 3978.34 31.18 o 1 4 0 3141.55 3097.07 24.97 o 1 4 0 3474.42 3369.78 25.47 o 2 4 0 9811.12 9458.79 112.65 o 2 4 0 10102.37 9684.97 100.93 o 3 4 0 555.07 574.63 6.36 o 3 4 0 613.89 622.87 6.53 o 3 4 0 723.45 756.83 7.78 o 4 4 0 4031.82 3904.22 45.73 o 4 4 0 4166.14 4120.69 50.89 o 5 4 0 1771.99 1738.24 16.60 o 5 4 0 1359.58 1360.93 13.10 o 5 4 0 1503.64 1500.55 14.79 o 6 4 0 2615.06 2670.31 32.77 o 6 4 0 2801.86 2897.78 34.07 o 7 4 0 1602.05 1597.32 14.51 o 7 4 0 2088.01 2042.22 17.21 o 7 4 0 1771.80 1773.68 19.35 o 8 4 0 1569.47 1558.84 19.07 o 8 4 0 1519.56 1529.67 19.60 o 9 4 0 16.81 16.55 1.11 o 9 4 0 18.59 18.86 1.93 o 9 4 0 21.90 21.65 1.27 o 10 4 0 850.50 882.97 14.35 o 10 4 0 839.61 861.84 13.62 o 11 4 0 3.44 0.70 1.37 o 11 4 0 4.48 3.62 1.64 o 11 4 0 3.80 3.47 1.46 o 12 4 0 1451.68 1420.14 21.82 o 12 4 0 1393.49 1371.37 47.13 o 13 4 0 89.94 89.41 3.93 o 13 4 0 105.99 109.69 4.50 o 13 4 0 81.32 76.52 4.66 o 14 4 0 460.05 467.19 12.73 o 15 4 0 5.02 4.95 2.68 o 15 4 0 6.54 5.06 3.42 o 15 4 0 5.55 5.57 3.71 o 16 4 0 15.80 6.70 5.13 o 0 5 0 4961.93 4848.90 56.53 o 0 5 0 6467.04 6292.33 71.76 o 0 5 0 5487.67 5276.19 59.61 o 1 5 0 8436.65 8130.99 92.06 o 1 5 0 8463.77 8173.94 98.92 o 2 5 0 1568.08 1590.52 13.98 o 2 5 0 1417.85 1427.09 12.80 o 2 5 0 1847.93 1855.87 17.94 o 3 5 0 3163.22 3214.48 45.73 o 3 5 0 3170.41 3214.42 38.55 o 4 5 0 713.08 720.96 8.19 o 4 5 0 644.76 657.42 7.54 o 4 5 0 840.34 846.61 8.96 o 5 5 0 242.25 222.29 5.06 o 5 5 0 231.96 227.80 4.93 o 6 5 0 369.57 371.99 5.52 o 6 5 0 435.53 424.11 5.46 o 6 5 0 334.16 332.87 5.12 o 7 5 0 1368.42 1386.04 19.16 o 7 5 0 1455.10 1438.82 22.28 o 8 5 0 668.63 673.15 8.55 o 8 5 0 513.01 523.52 6.90 o 8 5 0 567.37 594.91 8.55 o 9 5 0 326.37 347.86 9.50 o 9 5 0 355.21 369.35 7.64 o 10 5 0 233.26 219.97 4.54 o 10 5 0 257.98 247.97 5.69 o 10 5 0 304.02 288.53 5.97 o 11 5 0 420.29 424.18 8.99 o 11 5 0 413.48 403.89 18.25 o 12 5 0 686.99 693.10 11.83 o 12 5 0 809.60 799.84 13.75 o 12 5 0 621.17 614.29 14.42 o 13 5 0 380.16 410.98 19.28 o 13 5 0 408.98 413.35 11.71 o 14 5 0 796.83 854.76 24.15 o 14 5 0 611.38 608.35 27.02 o 14 5 0 676.16 697.29 13.14 o 15 5 0 351.21 352.71 14.18 o 16 5 0 18.32 13.44 7.25 o 16 5 0 21.59 28.85 7.43 o 0 6 0 2100.53 2129.07 26.74 o 1 6 0 1375.83 1399.82 12.79 o 1 6 0 1244.02 1297.98 14.08 o 1 6 0 1621.37 1655.67 16.67 o 2 6 0 1636.90 1600.07 21.12 o 2 6 0 1563.44 1520.87 24.78 o 3 6 0 72.80 66.83 2.24 o 3 6 0 61.77 58.94 1.86 o 3 6 0 55.85 55.21 2.00 o 4 6 0 1694.15 1619.16 21.76 o 4 6 0 1667.05 1629.91 25.07 o 5 6 0 648.47 666.95 8.29 o 5 6 0 717.18 730.65 9.89 o 5 6 0 845.17 872.37 10.38 o 6 6 0 2279.25 2265.70 31.32 o 6 6 0 2162.03 2176.52 41.00 o 7 6 0 2452.05 2481.62 29.36 o 7 6 0 2889.66 2895.38 31.44 o 7 6 0 2217.13 2232.92 25.30 o 8 6 0 1216.44 1169.48 19.39 o 8 6 0 1211.40 1177.21 24.60 o 9 6 0 292.89 298.45 5.20 o 9 6 0 381.73 402.24 6.94 o 9 6 0 323.92 340.38 6.40 o 10 6 0 529.05 528.66 11.20 o 10 6 0 503.70 501.64 21.84 o 11 6 0 899.49 916.16 13.24 o 11 6 0 813.32 810.58 13.80 o 11 6 0 1060.02 1083.47 17.70 o 12 6 0 152.10 153.39 11.64 o 12 6 0 138.25 139.23 8.23 o 13 6 0 658.38 648.68 28.33 o 13 6 0 728.13 747.99 12.47 o 13 6 0 858.08 888.84 20.12 o 14 6 0 18.33 18.00 5.67 o 0 7 0 921.88 926.91 21.07 o 0 7 0 782.27 755.68 11.66 o 0 7 0 707.33 716.57 12.16 o 1 7 0 866.53 867.00 20.13 o 1 7 0 891.88 901.37 17.34 o 2 7 0 841.41 859.84 10.56 o 2 7 0 1096.64 1146.83 16.26 o 2 7 0 930.57 947.65 11.75 o 3 7 0 355.83 343.43 7.29 o 3 7 0 326.77 331.98 8.45 o 4 7 0 1102.87 1084.42 13.29 o 4 7 0 846.19 853.92 10.60 o 4 7 0 935.85 908.09 12.41 o 5 7 0 1180.19 1143.47 18.82 o 5 7 0 1187.82 1130.44 24.10 o 6 7 0 1617.70 1679.41 19.09 o 6 7 0 1789.10 1837.34 22.91 o 6 7 0 2108.39 2150.82 25.62 o 7 7 0 1321.25 1324.72 23.06 o 7 7 0 1218.43 1242.70 29.44 o 8 7 0 581.25 594.88 9.16 o 8 7 0 757.56 785.09 12.01 o 8 7 0 642.83 685.14 11.25 o 9 7 0 628.60 646.54 15.24 o 9 7 0 636.68 642.46 26.90 o 10 7 0 332.96 339.27 8.62 o 10 7 0 255.46 259.80 7.25 o 10 7 0 282.53 287.98 6.93 o 11 7 0 251.21 263.19 8.93 o 11 7 0 266.55 261.74 15.73 o 12 7 0 13.09 10.92 2.73 o 12 7 0 11.83 14.52 6.44 o 12 7 0 15.42 16.66 3.77 o 13 7 0 133.96 127.46 8.87 o 13 7 0 136.01 120.76 11.93 o 0 8 0 1285.09 1227.69 31.22 o 1 8 0 798.43 806.92 9.81 o 1 8 0 1040.62 1041.38 19.24 o 1 8 0 883.03 886.56 20.29 o 2 8 0 415.39 410.81 10.75 o 2 8 0 410.29 407.74 13.57 o 3 8 0 1054.65 1075.02 13.41 o 3 8 0 1374.56 1379.44 19.56 o 3 8 0 1166.40 1150.91 19.95 o 4 8 0 498.00 498.31 12.28 o 4 8 0 520.30 494.15 12.40 o 5 8 0 815.59 849.27 11.60 o 5 8 0 1062.98 1083.55 17.42 o 5 8 0 902.00 901.34 19.27 o 6 8 0 583.46 568.21 16.34 o 6 8 0 546.82 545.01 16.93 o 7 8 0 719.78 733.64 14.83 o 7 8 0 650.82 670.62 11.11 o 7 8 0 848.23 874.51 14.55 o 8 8 0 33.11 31.71 3.99 o 8 8 0 33.75 18.65 6.98 o 9 8 0 68.52 70.19 3.88 o 9 8 0 80.75 80.04 4.43 o 9 8 0 61.96 60.11 3.71 o 10 8 0 868.50 895.48 20.19 o 10 8 0 913.98 924.85 36.91 o 11 8 0 1.41 4.31 2.87 o 11 8 0 1.83 4.27 3.51 o 11 8 0 1.56 -0.82 2.55 o 0 9 0 1887.97 1959.77 38.69 o 0 9 0 2460.65 2496.60 59.62 o 0 9 0 2088.01 2126.31 70.57 o 1 9 0 377.56 370.64 13.32 o 1 9 0 404.98 398.71 13.84 o 2 9 0 882.35 884.37 14.91 o 2 9 0 1149.99 1153.88 21.01 o 2 9 0 975.84 951.24 35.37 o 3 9 0 178.94 192.43 9.41 o 3 9 0 178.57 176.94 7.17 o 4 9 0 830.28 846.19 13.54 o 4 9 0 918.26 938.83 24.46 o 4 9 0 1082.13 1114.53 18.34 o 5 9 0 270.58 279.75 11.50 o 5 9 0 279.15 288.07 11.15 o 6 9 0 19.53 21.96 3.25 o 6 9 0 16.58 14.03 3.05 o 6 9 0 14.99 16.62 2.59 o 7 9 0 945.84 947.51 24.96 o 7 9 0 917.45 936.47 26.27 o 8 9 0 69.38 72.18 5.58 o 8 9 0 58.88 73.05 4.74 o 8 9 0 53.24 55.64 3.82 o 9 9 0 145.96 136.39 13.20 o 9 9 0 152.25 154.28 9.37 o 0 10 0 328.87 332.18 19.58 o 1 10 0 315.31 333.57 9.40 o 1 10 0 410.95 433.28 12.46 o 2 10 0 14.47 11.21 7.74 o 2 10 0 15.83 11.82 4.34 o 3 10 0 306.04 310.74 8.05 o 3 10 0 398.87 383.86 9.91 o 3 10 0 338.46 318.94 17.27 o 4 10 0 135.19 116.86 8.06 o 4 10 0 132.70 122.67 12.69 o 5 10 0 91.82 101.00 4.87 o 5 10 0 119.68 115.05 6.45 o 5 10 0 101.55 100.87 10.56 o -2 0 -1 4114.69 4042.84 39.49 o 2 0 1 4191.76 4093.72 37.72 o -4 0 -1 19891.77 19814.12 178.88 o 4 0 1 19854.48 19700.90 230.15 o -6 0 -1 2629.98 2738.26 31.94 o 6 0 1 2608.48 2719.14 34.66 o -8 0 -1 3783.53 3739.07 47.62 o 8 0 1 3803.32 3814.35 58.88 o -10 0 -1 2030.98 2010.64 31.59 o 10 0 1 2095.33 2104.70 31.28 o -12 0 -1 1555.07 1550.35 29.69 o 12 0 1 1656.64 1682.39 26.59 o -14 0 -1 1131.89 1182.85 21.03 o 14 0 1 1115.73 1123.29 22.30 o -16 0 -1 636.43 674.72 16.69 o 16 0 1 683.96 715.16 16.98 o -18 0 -1 235.45 240.34 9.56 o 18 0 1 270.42 276.66 10.13 o -1 -1 -1 4065.00 3995.20 36.86 o -1 -1 -1 4082.36 3973.09 35.89 o 1 1 1 4157.78 4065.79 38.91 o 1 1 1 4169.65 4069.64 35.82 o -2 -1 -1 58.25 58.12 0.81 o -2 -1 -1 49.42 48.18 0.80 o -2 -1 -1 44.69 43.27 0.64 o 2 1 1 46.45 45.75 0.63 o 2 1 1 60.54 58.44 0.72 o 2 1 1 51.37 50.82 0.80 o -3 -1 -1 620.09 625.12 6.98 o -3 -1 -1 648.61 646.55 7.86 o 3 1 1 650.94 646.24 9.40 o 3 1 1 622.31 632.82 6.95 o -4 -1 -1 55.16 57.27 0.94 o -4 -1 -1 61.00 61.54 1.02 o -4 -1 -1 71.89 74.22 1.12 o 4 1 1 59.57 61.79 1.41 o 4 1 1 70.20 71.37 1.35 o 4 1 1 53.86 53.69 0.84 o -5 -1 -1 3519.61 3609.86 36.02 o -5 -1 -1 3642.64 3665.73 42.70 o 5 1 1 3732.09 3837.23 46.43 o 5 1 1 3610.45 3728.62 41.18 o -6 -1 -1 330.70 330.99 3.51 o -6 -1 -1 365.74 368.38 3.50 o -6 -1 -1 431.01 423.75 4.19 o 6 1 1 314.47 314.59 3.69 o 6 1 1 347.79 357.49 3.91 o 6 1 1 409.86 406.41 4.87 o -7 -1 -1 2253.39 2262.71 25.62 o -7 -1 -1 2286.86 2286.20 28.44 o 7 1 1 2393.90 2399.29 31.21 o 7 1 1 2358.60 2366.81 30.45 o -8 -1 -1 1317.55 1312.59 12.19 o -8 -1 -1 1457.15 1456.49 12.83 o -8 -1 -1 1717.21 1710.08 14.92 o 8 1 1 1486.19 1507.47 13.59 o 8 1 1 1343.80 1315.14 13.63 o 8 1 1 1751.42 1753.10 17.71 o -9 -1 -1 2105.17 2143.39 26.20 o -9 -1 -1 2058.78 2096.56 28.71 o 9 1 1 2056.47 2070.41 31.20 o 9 1 1 2102.42 2133.94 28.95 o -10 -1 -1 286.22 276.18 4.53 o -10 -1 -1 219.61 213.75 3.46 o -10 -1 -1 242.87 238.68 3.25 o 10 1 1 210.50 205.42 3.35 o 10 1 1 232.80 239.67 3.60 o 10 1 1 274.35 273.66 4.61 o -11 -1 -1 980.53 1005.61 17.74 o -11 -1 -1 1013.81 1018.23 16.57 o 11 1 1 1051.42 1086.08 17.81 o 11 1 1 1019.86 1028.55 17.86 o -12 -1 -1 174.48 176.59 3.91 o -12 -1 -1 148.06 139.91 3.03 o -12 -1 -1 133.88 139.20 3.95 o 12 1 1 177.86 184.44 4.35 o 12 1 1 150.93 147.54 3.17 o 12 1 1 136.47 135.83 3.18 o -13 -1 -1 1412.33 1439.77 24.68 o -13 -1 -1 1463.81 1436.03 27.99 o 13 1 1 1434.12 1466.18 24.83 o 13 1 1 1485.47 1514.55 31.32 o -14 -1 -1 192.55 190.74 4.75 o -14 -1 -1 174.10 180.32 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