#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019700.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_2019700 _cell_angle_alpha 90.000 _cell_angle_beta 107.250 _cell_angle_gamma 90.000 _cell_length_a 8.8694 _cell_length_b 17.8270 _cell_length_c 9.4062 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file bg3186Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 25275.95 23130.37 1147.83 o 4 0 0 1621.93 1605.82 33.37 o 6 0 0 5830.92 5854.17 131.71 o 8 0 0 3168.08 3113.18 154.95 o 10 0 0 54.04 55.93 18.04 o 2 1 0 261.82 299.70 10.41 o 3 1 0 2009.51 1995.21 41.21 o 4 1 0 1464.38 1487.98 24.58 o 5 1 0 1374.09 1359.67 24.24 o 6 1 0 88.35 86.23 8.59 o 7 1 0 2307.40 2358.40 48.57 o 8 1 0 76.51 80.06 9.21 o 9 1 0 0.16 8.07 7.03 o 10 1 0 29.56 54.82 27.97 o 1 2 0 5540.88 5332.88 69.61 o 2 2 0 798.33 906.85 23.73 o 3 2 0 16296.32 15247.72 152.80 o 4 2 0 3144.03 3413.11 57.50 o 5 2 0 8762.13 8877.67 125.77 o 6 2 0 1424.49 1455.50 28.38 o 7 2 0 41.14 44.46 6.97 o 8 2 0 1062.01 1119.91 32.61 o 9 2 0 602.17 596.82 24.10 o 10 2 0 101.92 91.53 13.07 o 1 3 0 7690.69 7204.52 38.26 o 2 3 0 847.37 813.90 18.36 o 3 3 0 3929.61 4353.20 97.80 o 4 3 0 7947.80 7765.26 131.88 o 5 3 0 4.85 15.88 9.53 o 6 3 0 1.26 -4.25 4.25 o 7 3 0 1140.88 1119.52 27.76 o 8 3 0 1171.11 1207.78 34.63 o 9 3 0 4.25 11.62 7.66 o 10 3 0 521.04 480.22 30.10 o 0 4 0 9561.65 9318.97 161.02 o 1 4 0 247.13 236.95 2.94 o 2 4 0 5758.83 5782.81 41.71 o 3 4 0 16590.26 16175.30 162.42 o 4 4 0 587.20 536.89 19.83 o 5 4 0 1986.82 2126.87 34.04 o 6 4 0 1651.03 1791.98 35.51 o 7 4 0 479.34 466.55 21.33 o 8 4 0 258.49 258.49 20.98 o 9 4 0 770.45 751.09 35.10 o 10 4 0 258.82 236.41 20.93 o 1 5 0 5491.82 5379.32 44.41 o 2 5 0 10160.04 9536.45 56.49 o 3 5 0 457.16 461.53 11.61 o 4 5 0 12621.85 12605.54 148.38 o 5 5 0 5085.47 5055.02 72.82 o 6 5 0 855.90 849.53 19.31 o 7 5 0 510.58 564.93 18.81 o 8 5 0 208.42 234.20 16.43 o 9 5 0 0.72 -3.95 7.88 o 10 5 0 428.27 408.95 27.43 o 0 6 0 50.79 27.75 5.76 o 1 6 0 16.60 14.16 3.82 o 2 6 0 5219.72 5159.92 71.44 o 3 6 0 2081.06 2040.91 22.78 o 4 6 0 1088.75 1059.21 20.55 o 5 6 0 205.05 207.06 9.64 o 6 6 0 2395.29 2440.76 56.12 o 7 6 0 554.33 597.90 25.68 o 8 6 0 152.07 168.98 13.67 o 9 6 0 61.97 72.66 13.45 o 10 6 0 8.05 26.16 13.10 o 1 7 0 16092.21 14472.01 180.69 o 2 7 0 72.37 76.35 1.76 o 3 7 0 1683.16 1587.02 50.06 o 4 7 0 54.74 86.74 11.10 o 5 7 0 6038.99 5967.78 115.33 o 6 7 0 71.44 77.75 9.69 o 7 7 0 2249.94 2260.59 61.31 o 8 7 0 113.52 121.96 21.91 o 9 7 0 405.73 409.82 25.22 o 10 7 0 0.02 -1.74 11.20 o 0 8 0 1181.00 1071.57 34.64 o 1 8 0 1896.66 1716.66 23.46 o 2 8 0 2989.32 2727.19 33.24 o 3 8 0 1130.61 1183.58 24.56 o 4 8 0 1418.93 1422.31 32.05 o 5 8 0 87.23 74.99 7.69 o 6 8 0 3589.95 3483.91 103.89 o 7 8 0 8.32 14.44 7.61 o 8 8 0 4.25 15.44 8.67 o 9 8 0 262.72 289.26 22.08 o 10 8 0 9.19 3.39 11.00 o 1 9 0 2908.10 2818.51 34.52 o 2 9 0 18474.42 17467.46 243.96 o 3 9 0 1277.69 1256.42 30.38 o 4 9 0 6959.49 6838.93 127.34 o 5 9 0 1203.86 1236.60 32.47 o 6 9 0 1679.57 1613.67 55.37 o 7 9 0 249.33 223.05 19.53 o 8 9 0 276.20 314.15 19.29 o 9 9 0 112.42 96.13 14.23 o 10 9 0 409.72 383.18 30.94 o 0 10 0 1170.75 1269.81 46.17 o 1 10 0 5390.25 5294.31 65.95 o 2 10 0 2368.26 2298.14 28.62 o 3 10 0 5202.49 5368.14 97.71 o 4 10 0 65.04 67.24 7.45 o 5 10 0 1321.22 1389.72 57.95 o 6 10 0 404.44 399.27 19.61 o 7 10 0 225.06 233.45 14.79 o 8 10 0 0.23 4.58 8.45 o 9 10 0 1028.82 1075.67 45.82 o 1 11 0 2850.25 2753.13 49.40 o 2 11 0 10913.08 10277.24 121.26 o 3 11 0 94.66 92.63 15.44 o 4 11 0 1995.69 2025.93 48.25 o 5 11 0 12.82 14.14 8.84 o 6 11 0 417.17 509.81 24.37 o 7 11 0 688.02 716.82 28.58 o 8 11 0 758.86 738.45 33.27 o 9 11 0 218.92 231.14 25.70 o 0 12 0 3107.37 2849.83 94.31 o 1 12 0 2539.37 2439.44 37.02 o 2 12 0 384.62 340.78 8.96 o 3 12 0 2291.89 2200.38 49.96 o 4 12 0 188.04 192.94 11.77 o 5 12 0 920.37 964.61 33.47 o 6 12 0 907.37 941.81 34.23 o 7 12 0 14.30 18.29 9.40 o 8 12 0 181.57 216.44 18.28 o 9 12 0 480.89 490.30 31.34 o 1 13 0 6651.96 6504.29 94.83 o 2 13 0 131.95 119.23 7.32 o 3 13 0 3.35 -0.18 5.22 o 4 13 0 143.61 138.76 10.88 o 5 13 0 1131.05 1033.02 33.49 o 6 13 0 8.12 39.06 19.27 o 7 13 0 1490.69 1515.69 55.03 o 8 13 0 242.74 261.19 23.34 o 9 13 0 84.75 75.92 24.85 o 0 14 0 9679.16 8973.50 305.51 o 1 14 0 334.87 374.25 11.25 o 2 14 0 2836.24 2795.71 63.67 o 3 14 0 186.55 213.06 12.32 o 4 14 0 185.18 220.95 12.99 o 5 14 0 13.83 -1.84 6.88 o 6 14 0 1314.26 1369.28 51.50 o 7 14 0 42.41 75.30 13.71 o 8 14 0 606.83 567.21 41.13 o 1 15 0 2558.51 2649.85 55.14 o 2 15 0 614.83 624.96 23.21 o 3 15 0 58.65 90.74 15.74 o 4 15 0 1369.85 1339.09 39.04 o 5 15 0 1276.30 1353.61 44.54 o 6 15 0 1.93 -4.61 9.09 o 7 15 0 326.32 313.67 23.27 o 8 15 0 12.55 -1.33 10.08 o 0 16 0 1926.90 1928.61 54.92 o 1 16 0 93.21 100.87 6.73 o 2 16 0 52.61 70.47 9.11 o 3 16 0 2697.97 2750.56 72.04 o 4 16 0 499.47 484.04 23.54 o 5 16 0 812.13 782.05 35.54 o 6 16 0 388.42 377.23 22.98 o 7 16 0 17.39 10.26 9.72 o 1 17 0 4.35 10.38 6.32 o 2 17 0 344.86 341.12 18.78 o 3 17 0 30.59 20.10 9.59 o 4 17 0 1597.84 1585.65 54.32 o 5 17 0 24.93 20.31 8.80 o 6 17 0 37.35 83.45 21.36 o 7 17 0 2.87 26.60 15.53 o 0 18 0 490.69 518.94 24.18 o 1 18 0 133.84 158.93 12.26 o 2 18 0 232.53 217.80 15.81 o 3 18 0 2159.74 2107.08 66.78 o 4 18 0 1.77 5.03 17.02 o 5 18 0 723.54 680.25 33.92 o 6 18 0 269.96 256.78 21.39 o 1 19 0 443.04 423.87 25.40 o 2 19 0 367.74 386.26 21.91 o 3 19 0 0.94 1.40 9.12 o 4 19 0 1521.27 1438.41 50.30 o 5 19 0 445.64 436.54 26.45 o 6 19 0 11.68 8.21 13.82 o 0 20 0 3225.41 3318.18 168.07 o 1 20 0 62.68 85.86 11.69 o 2 20 0 635.72 654.82 30.13 o 3 20 0 92.46 133.33 16.52 o 4 20 0 170.34 169.80 17.60 o 5 20 0 4.24 21.74 11.05 o 1 21 0 1552.96 1436.02 96.39 o 2 21 0 22.65 31.43 10.54 o 3 21 0 27.19 1.55 11.07 o 4 21 0 18.90 7.46 9.63 o 0 22 0 536.64 537.64 61.03 o 1 22 0 327.59 346.68 64.48 o 2 22 0 43.27 58.64 28.09 o 3 22 0 349.80 332.35 45.71 o 1 23 0 225.50 240.79 29.07 o -11 0 1 6.76 0.83 13.49 o -9 0 1 941.93 1034.60 47.03 o -7 0 1 8055.17 7819.36 190.41 o -5 0 1 104.13 121.46 8.44 o -3 0 1 9291.03 8769.32 123.26 o 1 0 1 953.74 1035.37 32.83 o 3 0 1 6027.29 6271.78 98.26 o 5 0 1 96.07 113.26 19.26 o 7 0 1 310.90 278.16 24.30 o 9 0 1 485.19 455.23 31.59 o -11 1 1 0.45 6.36 12.84 o -10 1 1 80.58 94.35 12.36 o -9 1 1 93.12 102.90 11.71 o -8 1 1 3242.82 3112.14 67.23 o -7 1 1 2011.66 2040.54 54.91 o -6 1 1 116.92 115.46 6.93 o -5 1 1 5026.67 5358.23 76.51 o -4 1 1 15776.49 15690.11 185.35 o -3 1 1 6498.79 6889.42 70.63 o -2 1 1 22249.46 18768.67 445.07 o -1 1 1 2261.49 2280.42 19.02 o 1 1 1 14404.47 12567.49 219.05 o 2 1 1 6265.94 6535.34 99.00 o 3 1 1 7275.53 7515.59 82.85 o 4 1 1 7743.08 7950.32 100.95 o 5 1 1 204.60 192.79 7.39 o 6 1 1 1939.35 1943.39 36.98 o 7 1 1 988.03 945.23 25.15 o 8 1 1 193.90 254.53 20.62 o 9 1 1 175.35 213.59 15.71 o 10 1 1 657.54 654.55 37.68 o -11 2 1 1.10 23.33 24.52 o -10 2 1 503.73 504.96 29.16 o -9 2 1 219.66 215.53 14.18 o -8 2 1 2.61 41.27 7.50 o -7 2 1 1885.57 1879.19 40.65 o -6 2 1 1366.40 1493.11 29.78 o -5 2 1 1237.37 1318.84 34.41 o -4 2 1 7636.94 7777.01 93.42 o -3 2 1 1134.88 1125.53 14.31 o -2 2 1 4919.54 5177.94 80.67 o -1 2 1 6331.86 6159.12 83.94 o 0 2 1 4718.86 4666.18 67.52 o 1 2 1 197.94 240.94 4.79 o 2 2 1 17082.56 15236.09 741.32 o 3 2 1 7429.12 7326.43 88.61 o 4 2 1 524.26 529.92 20.65 o 5 2 1 1125.61 1156.35 20.73 o 6 2 1 634.48 622.17 16.06 o 7 2 1 1032.13 1013.54 27.06 o 8 2 1 632.19 656.82 21.92 o 9 2 1 27.76 26.95 13.27 o 10 2 1 0.40 -5.69 9.94 o -11 3 1 339.63 262.89 31.63 o -10 3 1 135.14 107.23 16.19 o -9 3 1 2.42 0.46 11.86 o -8 3 1 675.75 702.58 23.14 o -7 3 1 1610.23 1739.09 37.56 o -6 3 1 718.38 724.82 17.55 o -5 3 1 7158.51 7381.74 127.70 o -4 3 1 77.52 83.05 4.72 o -3 3 1 766.10 773.30 25.23 o -2 3 1 61.58 78.45 6.32 o -1 3 1 14441.62 13081.42 115.78 o 0 3 1 3238.48 3269.56 45.76 o 1 3 1 58282.84 34013.71 278.36 o 2 3 1 20137.38 18345.15 717.10 o 3 3 1 20358.71 20062.33 209.47 o 4 3 1 188.02 186.49 6.20 o 5 3 1 754.06 703.48 15.21 o 6 3 1 289.15 279.57 14.10 o 7 3 1 3819.89 3921.14 78.84 o 8 3 1 20.56 26.97 6.72 o 9 3 1 682.39 682.19 35.69 o 10 3 1 159.55 147.67 18.40 o -11 4 1 0.42 -13.73 13.73 o -10 4 1 234.71 219.98 18.10 o -9 4 1 163.43 160.43 15.46 o -8 4 1 174.79 170.48 10.98 o -7 4 1 4.95 0.60 6.64 o -6 4 1 2201.83 2306.44 41.92 o -5 4 1 3473.42 3665.49 55.03 o -4 4 1 7182.66 7256.71 224.68 o -3 4 1 144.66 128.71 3.66 o -2 4 1 813.03 897.61 10.16 o -1 4 1 582.57 673.17 11.49 o 0 4 1 14386.08 12648.99 388.12 o 1 4 1 2094.04 2219.24 20.37 o 2 4 1 11922.63 11200.67 123.23 o 3 4 1 1713.80 1724.69 19.86 o 4 4 1 1571.27 1620.12 32.16 o 5 4 1 496.91 530.79 17.85 o 6 4 1 3337.23 3441.12 69.27 o 7 4 1 104.43 110.21 9.59 o 8 4 1 1261.92 1256.66 42.67 o 9 4 1 13.33 18.44 19.61 o 10 4 1 149.42 156.14 19.07 o -10 5 1 462.14 503.57 36.48 o -9 5 1 44.52 52.29 10.29 o -8 5 1 204.00 186.81 18.95 o -7 5 1 131.16 132.04 10.90 o -6 5 1 655.84 670.92 16.40 o -5 5 1 2707.37 2586.50 39.79 o -4 5 1 3219.77 3463.48 94.05 o -3 5 1 4627.16 4440.71 114.46 o -2 5 1 13191.80 12137.90 113.49 o -1 5 1 37.87 35.03 5.67 o 0 5 1 15.49 42.08 3.73 o 1 5 1 358.84 322.99 6.92 o 2 5 1 112.58 105.14 8.57 o 3 5 1 274.11 244.50 23.54 o 4 5 1 8257.02 8437.48 119.77 o 5 5 1 497.46 508.06 17.74 o 6 5 1 2476.07 2478.66 45.20 o 7 5 1 1601.25 1630.85 37.09 o 8 5 1 123.26 139.59 14.71 o 9 5 1 55.40 54.03 11.58 o 10 5 1 35.65 11.36 12.07 o -10 6 1 5.96 11.78 10.28 o -9 6 1 903.69 926.15 37.25 o -8 6 1 307.68 316.24 31.51 o -7 6 1 189.90 208.63 16.84 o -6 6 1 669.37 691.18 16.34 o -5 6 1 28.13 66.49 21.63 o -4 6 1 1753.90 1667.37 44.46 o -3 6 1 16312.96 15917.88 220.93 o -2 6 1 1220.12 1335.93 20.07 o -1 6 1 10904.55 10616.98 241.82 o 0 6 1 367.38 342.56 10.65 o 1 6 1 23.56 33.74 2.14 o 2 6 1 3590.85 3683.77 77.20 o 3 6 1 1585.98 1545.89 29.12 o 4 6 1 1614.45 1469.73 44.60 o 5 6 1 10976.82 10854.38 184.19 o 6 6 1 1017.01 1042.85 32.63 o 7 6 1 221.88 211.20 21.64 o 8 6 1 284.84 266.25 18.92 o 9 6 1 115.46 144.60 31.37 o 10 6 1 29.44 30.65 30.31 o -10 7 1 398.00 352.49 26.86 o -9 7 1 8.19 16.34 10.31 o -8 7 1 1171.34 1130.52 40.09 o -7 7 1 171.05 217.64 12.66 o -6 7 1 1795.08 1813.74 70.13 o -5 7 1 269.34 319.81 8.03 o -4 7 1 320.19 374.82 10.88 o -3 7 1 541.32 529.73 13.78 o -2 7 1 22923.07 21404.32 221.86 o -1 7 1 919.05 987.35 14.15 o 0 7 1 2577.78 2534.79 50.68 o 1 7 1 1466.56 1460.64 26.27 o 2 7 1 491.77 480.42 11.78 o 3 7 1 114.84 88.79 9.85 o 4 7 1 5634.09 5510.98 104.03 o 5 7 1 157.57 120.45 16.16 o 6 7 1 1808.99 1925.85 66.89 o 7 7 1 12.10 3.92 7.96 o 8 7 1 353.65 360.30 22.31 o 9 7 1 161.41 151.35 17.73 o 10 7 1 151.83 153.40 29.49 o -10 8 1 4.95 -5.19 11.09 o -9 8 1 750.00 729.14 33.33 o -8 8 1 25.99 4.65 7.65 o -7 8 1 817.49 866.09 30.14 o -6 8 1 2514.41 2568.57 64.73 o -5 8 1 31.63 30.86 6.86 o -4 8 1 362.93 342.85 7.29 o -3 8 1 19505.76 19162.01 270.23 o -2 8 1 12.75 36.40 3.78 o -1 8 1 15310.58 14486.31 324.09 o 0 8 1 7035.65 7157.41 96.31 o 1 8 1 696.65 796.51 11.84 o 2 8 1 4983.11 4968.73 81.53 o 3 8 1 6962.19 6635.90 114.08 o 4 8 1 145.20 140.99 11.87 o 5 8 1 8942.53 8726.88 179.03 o 6 8 1 76.45 73.10 9.23 o 7 8 1 133.02 154.29 15.01 o 8 8 1 439.84 467.92 29.07 o 9 8 1 200.60 204.48 18.47 o 10 8 1 69.55 51.41 15.62 o -10 9 1 160.83 167.74 26.77 o -9 9 1 432.56 414.76 24.10 o -8 9 1 257.88 298.88 28.62 o -7 9 1 419.07 492.75 23.40 o -6 9 1 347.97 398.79 25.92 o -5 9 1 2085.68 2023.30 47.88 o -4 9 1 11.28 14.46 4.89 o -3 9 1 1793.79 1684.67 54.07 o -2 9 1 5204.70 5329.03 63.61 o -1 9 1 73.77 80.45 5.70 o 0 9 1 620.93 634.84 25.94 o 1 9 1 4334.04 4278.07 50.80 o 2 9 1 33.78 34.92 4.85 o 3 9 1 182.43 142.59 8.01 o 4 9 1 1032.86 962.44 25.86 o 5 9 1 4.47 10.29 12.48 o 6 9 1 634.95 667.91 26.26 o 7 9 1 194.99 193.69 14.57 o 8 9 1 38.01 17.09 14.80 o 9 9 1 251.60 233.30 19.34 o -10 10 1 75.41 68.05 17.81 o -9 10 1 13.39 20.36 11.46 o -8 10 1 144.44 161.94 15.00 o -7 10 1 25.04 35.27 18.33 o -6 10 1 6567.20 6722.06 151.79 o -5 10 1 888.64 843.72 26.82 o -4 10 1 3166.30 3102.28 62.71 o -3 10 1 25.36 37.76 5.34 o -2 10 1 242.85 237.95 8.00 o -1 10 1 25.16 29.95 3.28 o 0 10 1 9301.81 9166.01 168.77 o 1 10 1 54.95 51.66 3.66 o 2 10 1 14421.83 13644.81 232.52 o 3 10 1 388.22 387.25 13.80 o 4 10 1 40.39 39.72 9.08 o 5 10 1 51.05 61.05 10.27 o 6 10 1 890.46 949.45 33.62 o 7 10 1 73.03 67.58 10.62 o 8 10 1 1834.13 1865.21 65.25 o 9 10 1 9.71 3.24 10.60 o -9 11 1 208.60 224.72 21.20 o -8 11 1 269.94 297.79 19.89 o -7 11 1 798.94 794.39 32.05 o -6 11 1 35.76 55.76 11.05 o -5 11 1 3985.51 3926.79 88.58 o -4 11 1 114.09 134.66 11.58 o -3 11 1 1418.74 1339.75 49.56 o -2 11 1 68.72 81.87 5.66 o -1 11 1 649.17 676.05 13.92 o 0 11 1 1433.04 1560.49 33.68 o 1 11 1 12633.12 12079.16 153.64 o 2 11 1 0.42 -0.82 7.20 o 3 11 1 1855.59 1795.19 49.15 o 4 11 1 13.59 33.89 12.29 o 5 11 1 92.01 107.77 12.57 o 6 11 1 28.56 27.60 8.47 o 7 11 1 506.80 482.28 25.25 o 8 11 1 41.76 27.37 11.40 o 9 11 1 479.28 412.32 28.35 o -9 12 1 342.70 335.03 25.71 o -8 12 1 49.62 45.72 14.96 o -7 12 1 719.27 717.37 31.68 o -6 12 1 1222.19 1182.33 37.37 o -5 12 1 645.43 604.40 21.72 o -4 12 1 622.35 646.47 21.15 o 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