#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:30:44 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181866 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/96/2019689.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_2019689 _cell_angle_alpha 90.000 _cell_angle_beta 95.434 _cell_angle_gamma 90.000 _cell_length_a 5.3891 _cell_length_b 28.3231 _cell_length_c 9.2503 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8241 _cod_data_source_file fa3348R-IIsup4.hkl _cod_data_source_block R-II #BEGIN Tags that were not found in dictionaries: _shelx_title ' dh33_1_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.71 _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+1/2, -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 1 -33 0 347.87 350.04 23.46 o 1 -32 0 113.16 108.97 17.15 o 1 -31 0 728.99 791.76 84.16 o 0 -30 0 160.83 172.73 18.30 o 1 -30 0 90.22 86.43 10.75 o 2 -30 0 5.20 12.93 14.90 o 3 -30 0 142.90 170.88 16.26 o 1 -29 0 731.57 719.29 24.06 o 2 -29 0 12.68 3.68 11.27 o 3 -29 0 237.60 303.23 21.21 o 0 -28 0 1101.15 1025.64 37.74 o 1 -28 0 622.08 592.70 21.82 o 2 -28 0 12.26 17.76 11.86 o 3 -28 0 818.03 917.17 36.16 o 1 -27 0 21.21 40.18 9.34 o 2 -27 0 4.00 15.41 8.50 o 3 -27 0 143.48 143.95 15.10 o 0 -26 0 1068.16 1083.69 39.34 o 1 -26 0 152.38 173.68 10.70 o 2 -26 0 68.81 71.14 9.07 o 3 -26 0 982.80 1050.23 30.43 o 1 -25 0 65.34 63.15 6.36 o 2 -25 0 639.22 627.53 17.85 o 3 -25 0 85.46 91.91 9.17 o 4 -25 0 58.79 40.14 9.82 o 0 -24 0 167.43 211.67 12.30 o 1 -24 0 112.06 132.07 9.06 o 2 -24 0 1640.08 1609.56 30.72 o 3 -24 0 29.65 43.17 9.65 o 4 -24 0 1.48 4.26 10.14 o 1 -23 0 2661.22 2524.87 46.53 o 2 -23 0 110.90 107.45 6.11 o 3 -23 0 68.68 86.53 9.48 o 4 -23 0 298.56 301.01 10.54 o 0 -22 0 302.67 297.29 13.67 o 1 -22 0 190.48 183.21 8.81 o 2 -22 0 340.26 345.50 9.55 o 3 -22 0 70.97 76.11 8.44 o 4 -22 0 60.04 70.53 7.90 o 1 -21 0 2235.41 2157.69 38.69 o 2 -21 0 371.33 412.78 12.64 o 3 -21 0 335.72 307.97 7.27 o 4 -21 0 4.63 7.23 6.61 o 5 -21 0 51.40 61.75 10.03 o 0 -20 0 220.32 236.83 23.46 o 1 -20 0 2491.27 2616.28 44.86 o 2 -20 0 296.24 292.06 13.87 o 3 -20 0 780.46 727.92 10.66 o 4 -20 0 199.52 178.98 8.49 o 5 -20 0 790.34 775.16 32.89 o 1 -19 0 321.40 305.01 10.33 o 2 -19 0 275.30 254.30 19.47 o 3 -19 0 56.43 61.48 3.66 o 4 -19 0 44.43 56.69 6.66 o 5 -19 0 86.41 84.80 9.62 o 1 -18 0 150.51 151.77 12.93 o 2 -18 0 108.36 96.17 6.19 o 3 -18 0 715.71 673.72 11.86 o 4 -18 0 37.05 39.32 5.89 o 5 -18 0 57.21 52.13 8.49 o 1 -17 0 1547.29 1692.77 59.11 o 2 -17 0 788.43 716.80 35.85 o 3 -17 0 247.71 235.47 7.41 o 4 -17 0 48.51 53.81 5.55 o 5 -17 0 463.14 456.28 15.03 o 1 -16 0 167.31 175.68 14.17 o 2 -16 0 1718.72 1712.47 56.17 o 3 -16 0 55.97 56.44 6.71 o 4 -16 0 320.12 343.93 10.83 o 5 -16 0 211.61 187.02 17.67 o 1 -15 0 276.34 257.40 17.15 o 2 -15 0 132.11 130.46 6.56 o 3 -15 0 1194.54 1124.77 24.41 o 4 -15 0 15.57 25.49 4.65 o 5 -15 0 122.78 125.89 15.50 o 0 -14 0 462.40 411.23 15.49 o 1 -14 0 2237.16 2250.07 72.20 o 2 -14 0 106.76 111.96 12.93 o 3 -14 0 201.58 185.61 10.06 o 4 -14 0 212.03 218.10 7.96 o 5 -14 0 12.89 6.41 8.83 o 1 -13 0 3497.33 3366.99 105.65 o 3 -13 0 230.62 218.81 9.84 o 4 -13 0 2581.11 2553.99 36.93 o 5 -13 0 9.76 9.75 8.77 o 0 -12 0 34.89 36.47 7.39 o 1 -12 0 2883.84 2673.62 86.37 o 3 -12 0 1238.71 1279.98 25.75 o 4 -12 0 1343.62 1283.97 19.95 o 5 -12 0 1.73 -3.48 7.66 o 1 -11 0 732.78 751.42 21.50 o 3 -11 0 1908.69 1965.60 43.47 o 4 -11 0 89.97 92.63 7.13 o 5 -11 0 186.27 184.21 10.30 o 0 -10 0 5304.91 5624.33 163.29 o 1 -10 0 2223.08 2284.25 41.15 o 3 -10 0 1247.75 1339.25 48.43 o 4 -10 0 24.41 26.40 4.54 o 5 -10 0 768.06 695.41 24.36 o 1 -9 0 115.12 115.09 9.18 o 3 -9 0 53.92 42.27 8.48 o 4 -9 0 295.33 289.50 11.41 o 5 -9 0 468.59 480.82 13.99 o 0 -8 0 12957.34 13974.39 383.68 o 1 -8 0 419.58 430.96 13.54 o 3 -8 0 904.97 898.55 36.70 o 4 -8 0 64.81 58.88 6.46 o 5 -8 0 88.97 98.72 11.70 o 1 -7 0 87.39 72.78 9.14 o 2 -7 0 518.72 646.92 28.69 o 3 -7 0 541.53 526.79 25.78 o 4 -7 0 2081.50 2144.47 42.16 o 5 -7 0 441.39 457.85 19.12 o 0 -6 0 2141.08 2203.03 65.00 o 1 -6 0 170.11 196.83 7.51 o 2 -6 0 2690.40 2908.91 89.46 o 3 -6 0 121.37 149.93 15.14 o 4 -6 0 172.85 170.18 9.88 o 5 -6 0 24.94 25.94 9.99 o 1 -5 0 312.75 366.01 10.99 o 2 -5 0 19.74 20.83 5.50 o 4 -5 0 1123.09 1120.23 24.14 o 0 -4 0 1380.20 1507.41 44.83 o 1 -4 0 23.54 30.46 2.09 o 2 -4 0 370.68 378.37 18.89 o 4 -4 0 125.39 139.94 8.63 o 1 -3 0 4759.72 5235.25 88.58 o 2 -3 0 3534.73 3647.37 83.21 o 4 -3 0 2175.12 2329.50 51.05 o 0 -2 0 1149.45 1229.19 36.58 o 1 -2 0 4054.11 4493.56 65.51 o 2 -2 0 6364.64 7027.10 119.48 o 4 -2 0 124.98 131.54 14.28 o 1 -1 0 35.89 30.82 2.98 o 2 -1 0 120.33 127.32 16.49 o 4 -1 0 768.52 785.51 32.56 o 5 -1 0 17.18 12.78 8.09 o 2 0 0 111.70 123.38 17.38 o 4 0 0 45.63 44.77 6.60 o 5 0 0 92.34 95.50 13.08 o 1 1 0 36.26 34.61 4.99 o 2 1 0 150.49 162.24 19.47 o 4 1 0 796.09 807.83 23.65 o 5 1 0 27.27 30.08 9.45 o 0 2 0 1263.07 1300.87 29.10 o 1 2 0 4060.36 4617.20 125.78 o 2 2 0 6338.03 6562.60 260.26 o 3 2 0 1638.69 1869.02 90.63 o 4 2 0 108.00 116.65 12.83 o 5 2 0 6.58 -0.23 7.67 o 1 3 0 4777.47 5167.18 136.85 o 2 3 0 3574.07 3517.77 145.40 o 3 3 0 1596.07 1727.45 86.60 o 4 3 0 2210.50 2305.87 51.35 o 5 3 0 18.81 16.98 7.21 o 0 4 0 1381.10 1476.74 35.38 o 1 4 0 22.32 27.91 2.69 o 2 4 0 391.16 394.67 31.05 o 3 4 0 65.85 103.44 22.34 o 4 4 0 136.83 151.08 10.77 o 5 4 0 461.86 457.37 18.59 o 1 5 0 292.46 354.10 11.16 o 2 5 0 11.76 8.09 9.87 o 3 5 0 1655.32 1694.66 87.80 o 4 5 0 1142.61 1127.12 52.22 o 5 5 0 12.97 18.50 7.44 o 0 6 0 2165.20 2196.70 51.40 o 1 6 0 187.84 209.67 8.08 o 2 6 0 2690.09 2858.27 123.14 o 3 6 0 113.21 123.26 12.35 o 4 6 0 208.70 199.14 12.17 o 5 6 0 18.94 17.51 8.33 o 1 7 0 44.41 38.95 4.01 o 2 7 0 485.86 618.77 41.81 o 3 7 0 521.32 517.60 20.49 o 4 7 0 2068.15 2152.02 90.90 o 5 7 0 460.09 483.91 20.33 o 0 8 0 13073.72 14299.96 500.08 o 1 8 0 421.22 445.29 14.20 o 2 8 0 838.60 709.55 45.10 o 3 8 0 894.33 939.43 34.72 o 4 8 0 75.74 75.19 8.80 o 5 8 0 69.49 83.14 16.30 o 1 9 0 74.21 82.88 14.56 o 2 9 0 322.37 292.32 27.02 o 3 9 0 55.56 48.12 9.14 o 4 9 0 266.16 270.74 9.65 o 5 9 0 484.49 507.52 31.92 o 0 10 0 5390.34 5909.72 210.44 o 1 10 0 2219.50 2298.92 96.32 o 2 10 0 743.99 624.47 41.50 o 3 10 0 1213.91 1315.98 46.30 o 4 10 0 21.30 23.92 5.98 o 5 10 0 749.03 720.78 27.06 o 1 11 0 697.83 716.56 40.76 o 2 11 0 2353.47 2204.46 100.77 o 3 11 0 1939.94 1980.85 44.78 o 4 11 0 131.47 131.68 9.80 o 5 11 0 201.39 238.74 21.04 o 1 12 0 2870.89 2877.90 115.05 o 2 12 0 1979.48 1984.35 93.22 o 3 12 0 1204.19 1217.08 31.97 o 4 12 0 1273.82 1232.15 18.26 o 5 12 0 7.06 4.38 7.95 o 1 13 0 3559.62 3485.45 138.40 o 2 13 0 172.28 168.83 11.78 o 3 13 0 271.54 288.05 13.80 o 4 13 0 2509.91 2534.61 32.11 o 5 13 0 12.10 12.16 8.91 o 1 14 0 2226.49 2149.49 95.46 o 2 14 0 121.64 107.08 13.59 o 3 14 0 203.87 177.89 12.77 o 4 14 0 262.06 260.56 7.59 o 5 14 0 12.41 14.61 7.90 o 1 15 0 395.55 341.71 26.09 o 2 15 0 129.15 122.68 14.98 o 3 15 0 1214.64 1146.46 32.52 o 4 15 0 18.59 21.81 4.36 o 5 15 0 120.28 123.22 12.71 o 2 16 0 1690.78 1725.44 42.45 o 3 16 0 62.42 62.61 7.41 o 4 16 0 312.25 333.23 9.78 o 5 16 0 208.53 200.55 8.35 o 2 17 0 797.66 747.80 33.33 o 3 17 0 239.67 234.76 8.44 o 4 17 0 56.90 59.78 5.66 o 5 17 0 485.27 470.00 13.96 o 2 18 0 93.32 99.61 14.52 o 3 18 0 737.41 715.79 12.17 o 4 18 0 32.40 31.15 5.97 o 5 18 0 42.21 37.17 7.75 o 2 19 0 305.09 300.99 20.94 o 3 19 0 43.30 42.29 5.08 o 4 19 0 49.98 60.02 6.71 o 5 19 0 95.47 97.42 8.15 o 2 20 0 283.03 245.78 19.86 o 3 20 0 777.61 728.06 17.52 o 4 20 0 169.58 165.18 8.56 o 5 20 0 787.98 791.31 15.95 o 2 21 0 370.63 401.05 11.59 o 3 21 0 341.83 312.95 10.02 o 4 21 0 9.51 4.64 7.17 o 5 21 0 46.66 46.57 8.67 o 1 22 0 212.14 102.97 37.82 o 2 22 0 347.26 337.92 10.56 o 3 22 0 96.87 89.11 7.61 o 4 22 0 51.57 53.91 7.29 o 2 23 0 99.96 94.11 6.57 o 3 23 0 71.71 67.36 10.49 o 4 23 0 301.32 309.16 11.31 o 2 24 0 1641.71 1591.94 27.62 o 3 24 0 35.52 33.39 9.78 o 4 24 0 1.94 2.79 8.54 o 1 25 0 114.33 28.55 31.11 o 2 25 0 602.60 596.52 32.32 o 3 25 0 86.09 90.29 10.90 o 4 25 0 66.88 63.96 8.21 o 1 26 0 199.59 25.98 48.12 o 2 26 0 90.57 78.16 18.35 o 3 26 0 967.08 1048.08 22.56 o 4 26 0 142.62 98.33 8.94 o 1 27 0 21.85 13.67 55.82 o 2 27 0 4.71 -4.76 18.81 o 3 27 0 147.45 145.84 16.71 o 1 28 0 599.78 574.60 43.01 o 2 28 0 10.21 -14.94 20.48 o 3 28 0 811.69 899.59 36.51 o 1 29 0 756.19 815.39 48.47 o 2 29 0 13.38 7.51 19.70 o 3 29 0 227.07 325.76 22.41 o 0 30 0 159.27 40.22 41.65 o 1 30 0 93.92 73.89 45.47 o 2 30 0 3.01 9.72 15.87 o 3 30 0 141.80 174.48 17.07 o 1 31 0 733.17 882.71 45.49 o 1 32 0 128.91 149.85 25.55 o 1 33 0 325.82 363.51 28.14 o 1 -33 1 11.09 13.12 13.01 o -1 -32 1 563.18 594.89 31.05 o 1 -32 1 11.81 17.03 14.52 o -2 -31 1 28.91 22.69 13.94 o -1 -31 1 241.80 252.78 30.14 o 0 -31 1 21.25 24.94 14.19 o 1 -31 1 62.00 71.22 17.45 o -3 -30 1 50.58 35.31 13.78 o -2 -30 1 1015.26 1187.57 40.26 o -1 -30 1 224.22 217.76 14.54 o 0 -30 1 327.73 342.15 25.27 o 1 -30 1 155.69 154.36 15.16 o 3 -30 1 4.79 10.96 13.16 o -3 -29 1 51.23 53.54 16.38 o -2 -29 1 169.47 184.77 11.67 o -1 -29 1 242.66 246.15 15.52 o 0 -29 1 147.86 167.87 12.74 o 1 -29 1 83.14 79.52 14.60 o 2 -29 1 252.61 240.60 13.67 o 3 -29 1 9.97 15.33 14.83 o -3 -28 1 3.50 16.22 18.47 o -2 -28 1 89.16 101.82 10.85 o -1 -28 1 186.18 191.67 14.42 o 0 -28 1 262.06 281.81 15.22 o 1 -28 1 7.22 16.41 12.87 o 2 -28 1 11.69 21.43 11.94 o 3 -28 1 99.10 98.21 17.65 o -3 -27 1 238.59 231.37 16.45 o -2 -27 1 28.06 30.19 9.35 o -1 -27 1 78.43 87.86 9.64 o 0 -27 1 1313.47 1253.37 29.87 o 1 -27 1 322.90 342.80 18.81 o 2 -27 1 1288.96 1277.58 32.47 o 3 -27 1 93.96 103.67 19.43 o -4 -26 1 153.46 167.35 12.70 o -3 -26 1 39.23 45.77 9.98 o -2 -26 1 106.31 106.30 10.13 o -1 -26 1 102.60 98.17 9.29 o 0 -26 1 501.44 467.67 14.25 o 1 -26 1 210.85 244.51 22.88 o 2 -26 1 94.00 120.01 10.57 o 3 -26 1 0.41 5.95 10.04 o -4 -25 1 170.57 213.80 13.10 o -3 -25 1 95.11 105.44 13.44 o -2 -25 1 39.40 37.72 7.73 o -1 -25 1 161.45 177.59 9.31 o 0 -25 1 477.97 453.23 14.72 o 1 -25 1 251.63 253.68 12.90 o 2 -25 1 569.48 577.58 17.69 o 3 -25 1 18.89 20.21 8.49 o 4 -25 1 340.96 329.95 14.74 o -4 -24 1 433.59 444.62 28.63 o -3 -24 1 381.49 375.45 10.83 o -2 -24 1 1872.42 1779.84 33.30 o -1 -24 1 41.23 37.18 5.42 o 0 -24 1 937.12 862.83 19.61 o 1 -24 1 253.67 242.16 9.63 o 2 -24 1 522.08 544.40 13.11 o 3 -24 1 176.98 179.87 10.32 o 4 -24 1 511.01 592.85 19.21 o -4 -23 1 73.89 73.39 9.02 o -3 -23 1 32.06 31.00 5.76 o -2 -23 1 3.61 4.67 4.70 o -1 -23 1 83.34 79.66 6.76 o 0 -23 1 46.11 43.20 5.15 o 1 -23 1 286.95 306.12 9.21 o 2 -23 1 126.15 126.12 6.63 o 3 -23 1 3.42 -2.30 7.63 o 4 -23 1 61.07 74.80 15.33 o -4 -22 1 121.23 133.09 7.93 o -3 -22 1 19.01 22.08 5.02 o -2 -22 1 1245.15 1228.00 20.37 o -1 -22 1 59.69 49.86 5.86 o 0 -22 1 1862.77 1762.14 32.51 o 1 -22 1 367.69 412.65 11.21 o 2 -22 1 620.00 578.84 14.07 o 3 -22 1 19.32 15.46 6.07 o 4 -22 1 335.39 360.79 12.67 o -5 -21 1 276.86 287.38 12.68 o -4 -21 1 753.21 717.18 16.10 o -3 -21 1 81.60 80.34 5.80 o -2 -21 1 5.99 7.19 2.91 o -1 -21 1 271.01 271.97 10.60 o 0 -21 1 885.13 834.58 18.80 o 1 -21 1 203.96 206.38 7.62 o 2 -21 1 122.80 120.22 6.94 o 3 -21 1 157.87 166.24 6.81 o 4 -21 1 37.16 50.50 6.70 o 5 -21 1 30.57 45.22 9.29 o -5 -20 1 339.49 339.80 20.42 o -4 -20 1 38.95 43.12 6.60 o -3 -20 1 182.19 159.36 5.86 o -2 -20 1 169.54 161.82 8.23 o -1 -20 1 158.19 155.28 8.76 o 0 -20 1 326.65 324.39 10.54 o 1 -20 1 1375.03 1445.49 24.25 o 2 -20 1 228.81 198.04 11.58 o 3 -20 1 557.68 551.67 10.40 o 4 -20 1 7.61 8.58 6.21 o 5 -20 1 25.69 35.81 10.41 o -5 -19 1 53.84 59.34 9.89 o -4 -19 1 256.43 253.36 9.00 o -3 -19 1 111.94 103.88 5.22 o -2 -19 1 123.91 131.43 9.06 o -1 -19 1 807.34 931.84 20.54 o 0 -19 1 874.09 778.50 15.47 o 1 -19 1 135.53 152.40 7.99 o 2 -19 1 1447.71 1326.90 47.42 o 3 -19 1 901.85 881.54 14.18 o 4 -19 1 396.15 400.36 10.75 o 5 -19 1 109.32 101.66 12.58 o -5 -18 1 39.21 41.80 8.70 o -4 -18 1 52.78 62.66 5.84 o -3 -18 1 543.90 487.08 10.02 o -2 -18 1 1252.54 1204.52 31.05 o -1 -18 1 1510.00 1562.11 29.71 o 0 -18 1 158.40 155.39 9.53 o 1 -18 1 471.29 421.06 14.65 o 2 -18 1 28.14 41.21 6.93 o 3 -18 1 533.25 549.39 10.70 o 4 -18 1 226.41 230.10 13.54 o 5 -18 1 101.89 70.42 12.70 o -5 -17 1 1.40 6.28 8.49 o -4 -17 1 101.40 111.67 7.32 o -3 -17 1 455.75 415.90 9.66 o -2 -17 1 656.92 583.89 18.79 o -1 -17 1 1469.00 1547.83 56.06 o 0 -17 1 1870.70 1835.76 42.54 o 1 -17 1 680.58 749.35 31.16 o 2 -17 1 1111.34 1025.42 26.62 o 3 -17 1 432.29 443.72 10.82 o 4 -17 1 157.76 136.49 7.02 o 5 -17 1 314.03 309.39 14.94 o -5 -16 1 404.34 377.03 20.29 o -4 -16 1 788.43 756.69 12.65 o -3 -16 1 103.32 87.39 7.39 o -2 -16 1 1474.28 1353.71 27.25 o -1 -16 1 426.33 459.59 23.92 o 0 -16 1 1741.36 1742.47 61.75 o 1 -16 1 666.71 717.76 30.04 o 2 -16 1 27.66 33.41 8.87 o 3 -16 1 239.88 218.72 10.46 o 4 -16 1 927.07 929.43 28.34 o 5 -16 1 215.41 203.83 9.99 o -5 -15 1 13.76 6.70 7.73 o -4 -15 1 54.18 53.83 4.19 o -3 -15 1 11.28 6.41 3.59 o -2 -15 1 216.98 194.74 9.63 o -1 -15 1 849.48 801.61 33.72 o 0 -15 1 87.67 92.79 11.61 o 1 -15 1 19.36 12.70 6.04 o 2 -15 1 143.99 154.46 15.10 o 3 -15 1 242.18 237.70 12.93 o 4 -15 1 570.43 572.03 12.68 o 5 -15 1 338.64 379.53 29.03 o -5 -14 1 121.41 114.27 12.52 o -4 -14 1 777.06 707.86 17.76 o -3 -14 1 21.96 27.92 4.76 o -2 -14 1 809.99 783.05 21.24 o -1 -14 1 186.02 161.24 13.82 o 0 -14 1 1421.62 1217.85 44.79 o 1 -14 1 1843.72 2027.16 66.00 o 2 -14 1 48.16 50.64 9.37 o 3 -14 1 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