#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:33:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/97/2019720.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_2019720 _cell_angle_alpha 93.132 _cell_angle_beta 101.859 _cell_angle_gamma 101.684 _cell_length_a 9.1903 _cell_length_b 9.6190 _cell_length_c 9.7443 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.8304 _cod_data_source_file lg3149IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' III in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.50 _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' 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 8496.01 8137.71 142.45 o 3 0 0 2860.42 2797.68 36.04 o 4 0 0 158.65 202.36 8.29 o 5 0 0 127.02 133.43 8.18 o 6 0 0 99.67 95.61 7.96 o 7 0 0 300.70 299.10 13.41 o 8 0 0 219.36 254.55 13.54 o 9 0 0 349.91 375.41 16.76 o 10 0 0 220.23 209.79 14.48 o -10 1 0 8.57 10.65 7.68 o -9 1 0 11.62 5.92 6.56 o -8 1 0 294.13 299.63 14.05 o -7 1 0 114.90 121.99 9.51 o -6 1 0 1583.74 1511.23 31.75 o -5 1 0 1260.10 1228.00 23.64 o -4 1 0 2069.89 2135.58 31.07 o -3 1 0 2003.91 2035.59 26.90 o -1 1 0 104.18 100.53 8.09 o 1 1 0 1463.10 1444.94 17.73 o 2 1 0 2436.36 2135.10 26.44 o 3 1 0 454.06 422.65 7.78 o 4 1 0 100.72 88.52 12.04 o 5 1 0 1547.23 1648.95 33.77 o 6 1 0 1137.01 1117.54 26.73 o 7 1 0 244.38 257.46 14.28 o 8 1 0 754.59 763.72 23.10 o 9 1 0 3.21 2.07 6.75 o 10 1 0 21.01 26.56 9.04 o -10 2 0 215.56 229.49 14.53 o -9 2 0 549.91 545.70 19.34 o -8 2 0 475.28 501.06 17.45 o -7 2 0 118.00 115.77 8.93 o -6 2 0 582.22 561.28 14.36 o -5 2 0 26.73 28.55 4.04 o -4 2 0 81.12 88.12 4.74 o -3 2 0 230.16 221.64 5.35 o -2 2 0 666.59 685.97 12.33 o -1 2 0 5918.69 6284.56 83.82 o 0 2 0 4077.14 4203.52 76.06 o 1 2 0 11143.71 11407.99 123.36 o 2 2 0 7333.26 7428.09 82.29 o 3 2 0 414.33 410.83 10.86 o 4 2 0 284.19 256.02 9.55 o 5 2 0 2.18 1.32 4.21 o 6 2 0 5.14 3.81 5.22 o 7 2 0 229.06 246.00 12.86 o 8 2 0 26.60 28.24 8.52 o 9 2 0 230.15 234.05 15.05 o 10 2 0 114.95 6.38 30.53 o -10 3 0 169.23 172.35 13.44 o -9 3 0 12.22 12.83 6.86 o -8 3 0 5.55 4.21 5.42 o -7 3 0 14.80 8.72 4.72 o -6 3 0 1564.46 1554.79 28.79 o -5 3 0 445.95 427.69 10.71 o -4 3 0 3529.43 3414.41 46.67 o -3 3 0 3549.75 3689.74 48.52 o -2 3 0 1528.04 1555.26 26.39 o -1 3 0 4904.72 4741.07 58.38 o 0 3 0 11.27 15.20 3.41 o 1 3 0 338.02 317.07 8.49 o 2 3 0 447.48 444.03 11.03 o 3 3 0 31.01 22.77 3.96 o 4 3 0 32.73 38.28 9.05 o 5 3 0 718.97 705.50 20.20 o 6 3 0 706.63 753.24 22.30 o 7 3 0 510.14 550.10 19.78 o 8 3 0 396.92 447.90 19.05 o 9 3 0 110.50 126.17 14.26 o -10 4 0 192.12 212.43 19.99 o -9 4 0 864.49 849.22 23.98 o -8 4 0 63.80 66.35 7.90 o -7 4 0 1111.11 1091.11 25.21 o -6 4 0 314.82 308.82 10.03 o -5 4 0 16.82 13.88 3.29 o -4 4 0 1281.94 1314.65 23.62 o -3 4 0 139.14 141.04 5.42 o -2 4 0 24.25 22.30 2.42 o -1 4 0 107.94 99.41 4.36 o 0 4 0 581.02 574.20 11.05 o 1 4 0 1517.35 1544.34 23.11 o 2 4 0 3025.27 2977.42 49.88 o 3 4 0 624.58 641.76 15.55 o 4 4 0 671.66 680.19 17.36 o 5 4 0 27.05 24.88 6.44 o 6 4 0 6.00 3.38 6.26 o 7 4 0 16.44 10.19 7.16 o 8 4 0 11.29 7.87 8.50 o 9 4 0 26.62 26.65 10.58 o -10 5 0 160.69 177.75 18.46 o -9 5 0 163.85 158.97 16.51 o -8 5 0 178.04 178.71 10.94 o -7 5 0 1.98 4.48 4.81 o -6 5 0 108.76 106.63 7.50 o -5 5 0 144.61 145.51 6.97 o -4 5 0 2951.18 3018.43 49.76 o -3 5 0 1123.89 1072.24 19.99 o -2 5 0 953.92 974.56 19.68 o -1 5 0 2894.68 2863.35 91.93 o 0 5 0 865.79 853.14 25.16 o 1 5 0 23.76 29.23 5.71 o 2 5 0 462.20 456.02 12.39 o 3 5 0 80.73 88.18 6.99 o 4 5 0 1.53 1.57 4.59 o 5 5 0 75.91 83.55 9.90 o 6 5 0 563.74 554.39 22.64 o 7 5 0 214.04 213.15 16.72 o 8 5 0 318.12 339.17 20.46 o -10 6 0 131.28 130.49 17.55 o -9 6 0 248.89 246.68 19.03 o -8 6 0 465.40 465.52 22.88 o -7 6 0 330.50 336.48 16.21 o -6 6 0 367.00 375.92 12.57 o -5 6 0 664.95 685.21 15.90 o -4 6 0 56.99 61.11 11.25 o -3 6 0 560.17 580.63 14.04 o -2 6 0 8.25 10.16 3.21 o -1 6 0 55.55 53.95 6.73 o 0 6 0 381.36 353.03 16.90 o 1 6 0 60.05 60.17 7.79 o 2 6 0 704.96 705.08 17.73 o 3 6 0 798.27 825.03 22.37 o 4 6 0 462.98 480.56 19.80 o 5 6 0 313.46 339.97 18.11 o 6 6 0 7.16 8.55 8.32 o 7 6 0 93.87 90.51 22.60 o -9 7 0 137.68 134.55 16.12 o -8 7 0 114.34 113.85 14.06 o -7 7 0 228.36 214.15 18.00 o -6 7 0 0.13 2.38 4.76 o -5 7 0 40.56 45.50 6.04 o -4 7 0 106.30 113.15 7.09 o -3 7 0 724.61 720.27 18.84 o -2 7 0 438.57 461.48 15.84 o -1 7 0 966.37 920.12 50.09 o 0 7 0 142.13 143.39 9.83 o 1 7 0 630.96 604.46 17.74 o 2 7 0 25.09 18.45 6.20 o 3 7 0 1.68 0.97 6.47 o 4 7 0 1.86 6.97 7.48 o 5 7 0 0.94 -0.80 7.87 o 6 7 0 54.80 49.38 13.65 o -9 8 0 67.02 79.25 14.14 o -8 8 0 81.61 82.94 13.38 o -7 8 0 381.58 394.36 21.52 o -6 8 0 66.28 66.16 11.43 o -5 8 0 484.24 510.90 16.20 o -4 8 0 174.25 177.99 11.84 o -3 8 0 130.63 123.60 30.79 o -2 8 0 216.28 177.02 102.63 o -1 8 0 1.62 -2.06 6.87 o 0 8 0 26.89 15.76 6.48 o 1 8 0 8.15 2.92 6.36 o 2 8 0 273.96 305.30 16.18 o 3 8 0 102.63 103.59 12.10 o 4 8 0 303.73 324.83 18.58 o 5 8 0 201.53 241.22 18.36 o -8 9 0 21.25 20.10 11.03 o -7 9 0 371.27 389.23 22.35 o -6 9 0 9.34 16.79 9.83 o -5 9 0 50.44 48.11 10.72 o -4 9 0 2.19 5.07 8.59 o -3 9 0 221.23 245.47 18.11 o -2 9 0 57.15 76.63 12.00 o -1 9 0 182.83 200.57 21.30 o 0 9 0 162.15 163.80 20.73 o 1 9 0 248.66 265.82 15.79 o 2 9 0 43.91 36.35 11.79 o 3 9 0 127.38 131.48 14.08 o 4 9 0 1.12 2.88 8.88 o -7 10 0 165.97 191.08 19.53 o -6 10 0 22.51 25.84 11.15 o -5 10 0 99.28 116.98 14.52 o -4 10 0 247.62 266.81 19.29 o -3 10 0 5.54 0.17 9.58 o -2 10 0 198.55 222.76 18.88 o -1 10 0 41.59 43.45 18.35 o 0 10 0 18.44 12.70 10.66 o 1 10 0 21.78 11.07 11.10 o 2 10 0 167.57 172.41 16.00 o 3 10 0 1.48 -7.07 12.02 o -5 11 0 87.16 92.96 32.35 o -1 11 0 19.17 25.75 25.75 o 0 11 0 37.53 23.51 18.98 o 1 11 0 58.21 -0.46 25.97 o -1 -11 1 16.07 -3.42 24.83 o 0 -11 1 45.52 29.86 24.49 o -3 -10 1 7.54 9.83 13.63 o -2 -10 1 261.17 246.27 23.70 o -1 -10 1 31.17 23.05 20.96 o 0 -10 1 125.37 7.06 21.19 o 1 -10 1 31.65 19.21 15.95 o 4 -10 1 18.58 10.48 21.64 o 5 -10 1 88.12 84.53 29.16 o 6 -10 1 29.87 25.97 27.34 o -4 -9 1 5.93 10.30 9.04 o -3 -9 1 10.37 10.20 8.16 o -2 -9 1 0.12 1.31 7.37 o -1 -9 1 54.60 38.26 14.29 o 0 -9 1 77.39 76.98 10.12 o 1 -9 1 61.16 26.22 28.37 o 2 -9 1 220.69 227.29 13.80 o 3 -9 1 317.92 337.48 14.97 o 4 -9 1 441.62 456.94 20.81 o 5 -9 1 229.59 222.81 15.90 o 6 -9 1 188.96 199.32 16.59 o 7 -9 1 1.35 5.97 9.51 o 8 -9 1 30.49 43.32 12.36 o -6 -8 1 6.33 7.59 9.75 o -5 -8 1 137.81 107.62 13.81 o -4 -8 1 9.51 10.68 8.49 o -3 -8 1 407.44 415.74 18.56 o -2 -8 1 351.36 345.81 16.23 o -1 -8 1 205.99 217.14 13.13 o 0 -8 1 775.34 751.46 20.10 o 1 -8 1 77.52 54.39 12.34 o 2 -8 1 196.25 195.22 11.92 o 3 -8 1 57.66 53.41 7.30 o 4 -8 1 5.22 7.21 4.98 o 5 -8 1 129.12 133.92 12.84 o 6 -8 1 2.28 7.35 8.14 o 7 -8 1 185.21 202.83 16.70 o 8 -8 1 100.82 125.24 14.86 o -7 -7 1 75.66 75.17 22.88 o -6 -7 1 405.84 418.21 21.75 o -5 -7 1 5.08 5.36 8.01 o -4 -7 1 459.96 510.06 20.85 o -3 -7 1 61.62 46.54 16.90 o -2 -7 1 17.31 12.92 6.00 o -1 -7 1 70.78 83.82 10.25 o 0 -7 1 10.94 8.40 4.31 o 1 -7 1 290.27 278.75 15.05 o 2 -7 1 53.85 52.41 5.00 o 3 -7 1 816.68 825.88 19.52 o 4 -7 1 461.17 481.47 13.65 o 5 -7 1 1319.24 1364.91 27.99 o 6 -7 1 768.06 731.93 26.72 o 7 -7 1 46.52 50.74 10.37 o 8 -7 1 146.40 148.68 15.37 o 9 -7 1 3.82 3.14 10.18 o -7 -6 1 3.71 0.60 8.71 o -6 -6 1 30.41 26.15 10.11 o -5 -6 1 4.70 0.94 6.98 o -4 -6 1 253.54 245.57 13.95 o -3 -6 1 199.70 190.55 11.78 o -2 -6 1 680.21 676.85 20.14 o -1 -6 1 1737.93 1669.18 36.67 o 0 -6 1 698.00 727.27 18.10 o 1 -6 1 812.61 837.54 13.27 o 2 -6 1 572.81 591.44 10.99 o 3 -6 1 98.06 95.09 4.91 o 4 -6 1 3.63 3.54 2.51 o 5 -6 1 46.25 49.91 3.78 o 6 -6 1 56.11 56.68 5.88 o 7 -6 1 19.36 15.55 8.55 o 8 -6 1 218.94 209.37 16.85 o 9 -6 1 74.40 90.97 14.54 o -8 -5 1 67.99 68.18 21.74 o -7 -5 1 193.34 189.67 15.55 o -6 -5 1 619.45 639.10 23.44 o -5 -5 1 982.51 988.16 25.37 o -4 -5 1 377.49 372.27 13.45 o -3 -5 1 1300.13 1294.09 31.30 o -2 -5 1 171.94 158.57 9.15 o -1 -5 1 330.81 330.05 9.32 o 0 -5 1 369.14 381.08 7.38 o 1 -5 1 62.51 56.42 3.53 o 2 -5 1 91.79 90.95 4.39 o 3 -5 1 191.22 194.28 4.78 o 4 -5 1 1835.04 1835.36 33.68 o 5 -5 1 738.50 764.79 15.01 o 6 -5 1 1357.59 1329.05 27.60 o 7 -5 1 1728.74 1736.03 37.06 o 8 -5 1 3.72 0.95 8.65 o 9 -5 1 75.47 66.37 13.00 o 10 -5 1 0.20 -0.14 10.62 o -9 -4 1 212.47 203.78 16.99 o -8 -4 1 12.16 11.42 8.64 o -7 -4 1 184.72 196.97 13.31 o -6 -4 1 2.27 5.49 6.03 o -5 -4 1 370.97 365.97 16.08 o -4 -4 1 40.19 38.75 7.16 o -3 -4 1 46.65 40.97 8.37 o -2 -4 1 704.27 686.41 15.52 o -1 -4 1 1260.76 1267.75 18.11 o 0 -4 1 1839.80 1906.90 22.75 o 1 -4 1 1549.17 1506.06 18.35 o 2 -4 1 1999.60 1989.15 23.74 o 3 -4 1 369.12 366.50 7.22 o 4 -4 1 184.23 162.40 5.51 o 5 -4 1 39.76 37.77 4.78 o 6 -4 1 49.24 50.83 4.72 o 7 -4 1 124.15 122.80 8.78 o 8 -4 1 110.44 115.88 9.67 o 9 -4 1 268.26 265.70 19.84 o 10 -4 1 140.06 140.40 17.42 o -9 -3 1 5.76 5.17 8.53 o -8 -3 1 8.00 9.87 7.04 o -7 -3 1 147.12 142.51 11.40 o -6 -3 1 1145.01 1175.19 28.38 o -5 -3 1 2232.91 2229.62 43.99 o -4 -3 1 2404.12 2299.56 43.62 o -3 -3 1 2271.53 2207.93 40.65 o -2 -3 1 1566.23 1532.78 21.42 o -1 -3 1 1001.26 1024.86 13.88 o 0 -3 1 151.45 140.75 3.30 o 1 -3 1 309.30 297.59 4.80 o 2 -3 1 29.36 37.47 2.43 o 3 -3 1 274.17 277.87 5.32 o 4 -3 1 1471.32 1489.19 23.60 o 5 -3 1 405.29 416.19 12.09 o 6 -3 1 2248.62 2237.40 43.02 o 7 -3 1 940.36 956.98 23.66 o 8 -3 1 852.84 835.54 23.07 o 9 -3 1 210.99 221.42 22.23 o 10 -3 1 1.58 9.25 10.98 o -10 -2 1 127.59 129.83 13.26 o -9 -2 1 243.29 259.76 15.19 o -8 -2 1 376.43 404.43 17.03 o -7 -2 1 544.35 540.36 18.25 o -6 -2 1 226.14 234.08 11.63 o -5 -2 1 153.43 135.76 8.65 o -4 -2 1 3074.40 3170.01 57.01 o -3 -2 1 197.10 196.29 6.45 o -2 -2 1 84.34 81.24 3.13 o -1 -2 1 880.06 864.81 11.42 o 0 -2 1 4350.39 4510.67 47.04 o 1 -2 1 2093.84 2185.14 28.74 o 2 -2 1 3370.14 3409.49 38.10 o 3 -2 1 1155.28 1141.39 17.69 o 4 -2 1 2015.64 2045.32 31.55 o 5 -2 1 232.43 223.43 12.82 o 6 -2 1 87.06 86.65 7.67 o 7 -2 1 2.01 -0.75 4.68 o 8 -2 1 15.36 11.58 6.02 o 9 -2 1 27.32 28.03 7.42 o 10 -2 1 39.42 48.40 9.54 o -10 -1 1 34.19 26.01 9.40 o -9 -1 1 258.05 250.81 14.70 o -8 -1 1 105.72 89.88 9.81 o -7 -1 1 46.50 41.32 8.36 o -6 -1 1 453.57 443.80 15.02 o -5 -1 1 2040.84 2017.22 39.25 o -4 -1 1 4272.68 4255.54 73.20 o -3 -1 1 2251.40 2298.03 27.68 o -2 -1 1 3524.77 3428.11 42.16 o -1 -1 1 286.57 268.33 4.71 o 0 -1 1 74.93 59.78 2.86 o 1 -1 1 89.85 90.94 2.49 o 2 -1 1 180.00 182.09 3.95 o 3 -1 1 15.11 10.30 1.94 o 5 -1 1 708.81 682.96 17.78 o 6 -1 1 1007.68 991.77 23.67 o 7 -1 1 366.71 361.44 17.10 o 8 -1 1 1758.89 1732.94 38.70 o 9 -1 1 158.52 176.52 12.74 o 10 -1 1 212.49 213.18 14.58 o -10 0 1 82.93 65.88 14.26 o -9 0 1 308.68 335.99 15.84 o -8 0 1 743.14 738.26 21.88 o -7 0 1 1125.67 1101.87 26.89 o -6 0 1 740.61 700.06 18.66 o -5 0 1 1234.25 1209.58 25.81 o -4 0 1 878.35 831.97 16.91 o -3 0 1 4045.97 4169.34 49.04 o -2 0 1 1927.26 1958.87 23.50 o -1 0 1 1759.33 1732.14 20.41 o 1 0 1 107.41 126.87 2.84 o 2 0 1 6453.58 6571.69 85.51 o 3 0 1 7489.31 7520.77 87.62 o 4 0 1 353.56 300.69 8.72 o 5 0 1 2145.56 2291.89 43.87 o 6 0 1 702.80 708.34 19.77 o 7 0 1 17.47 16.51 6.01 o 8 0 1 2.03 1.33 6.16 o 9 0 1 1.02 8.17 6.97 o 10 0 1 15.92 12.22 8.11 o -10 1 1 331.94 356.65 17.32 o -9 1 1 190.52 191.36 12.84 o -8 1 1 74.07 84.02 9.08 o -7 1 1 282.82 284.07 12.24 o -6 1 1 54.62 43.30 8.65 o -5 1 1 21.20 18.98 3.78 o -4 1 1 2778.16 2729.65 47.63 o -3 1 1 3123.94 3028.34 36.24 o -2 1 1 3308.51 3371.41 44.61 o -1 1 1 140.20 196.79 7.08 o 0 1 1 1053.17 1058.73 32.77 o 1 1 1 13.34 17.46 4.21 o 2 1 1 25.42 23.39 3.57 o 3 1 1 146.05 129.94 6.48 o 4 1 1 11.17 17.48 4.44 o 5 1 1 182.66 210.56 10.40 o 6 1 1 416.68 450.50 15.84 o 7 1 1 287.15 292.88 14.09 o 8 1 1 438.40 471.56 18.50 o 9 1 1 381.63 348.57 16.97 o 10 1 1 267.97 336.05 21.41 o -10 2 1 37.77 48.77 9.34 o -9 2 1 516.92 497.55 18.62 o -8 2 1 59.34 55.35 12.96 o -7 2 1 1500.92 1394.91 30.84 o -6 2 1 1780.29 1791.28 32.68 o -3 2 1 1525.40 1516.50 19.60 o -2 2 1 733.15 674.21 16.68 o -1 2 1 549.63 628.15 11.08 o 0 2 1 3.34 2.92 1.52 o 1 2 1 1320.56 1437.03 18.80 o 2 2 1 4010.91 4084.77 51.46 o 3 2 1 1977.58 1976.23 52.08 o 4 2 1 3644.40 3695.43 66.59 o 5 2 1 532.32 556.56 17.46 o 6 2 1 1231.01 1239.96 30.27 o 7 2 1 83.10 93.15 10.01 o 8 2 1 262.58 273.37 15.38 o 9 2 1 4.92 3.43 7.68 o -10 3 1 168.04 169.01 13.06 o -9 3 1 187.59 199.88 14.41 o -8 3 1 1376.93 1376.32 31.79 o -7 3 1 5.65 6.62 4.07 o -6 3 1 182.82 189.42 8.07 o -4 3 1 750.69 786.68 16.37 o -3 3 1 722.41 749.74 13.51 o -2 3 1 2953.33 3079.89 61.69 o -1 3 1 4347.19 4517.77 148.22 o 0 3 1 1198.93 1225.65 17.14 o 1 3 1 1191.22 1276.26 25.84 o 2 3 1 1335.47 1355.83 29.89 o 3 3 1 69.83 66.45 9.85 o 4 3 1 694.57 678.11 18.97 o 5 3 1 0.63 3.41 5.35 o 6 3 1 35.75 24.01 7.04 o 7 3 1 77.06 61.51 13.32 o 8 3 1 228.41 243.77 15.69 o 9 3 1 133.20 139.87 13.90 o -10 4 1 9.83 12.26 7.67 o -9 4 1 20.11 22.06 7.30 o -8 4 1 361.21 341.10 13.94 o -7 4 1 98.40 105.06 8.65 o -6 4 1 1082.22 1065.29 59.80 o -5 4 1 1069.13 1018.01 20.91 o -4 4 1 1019.13 988.96 23.60 o -3 4 1 414.27 388.12 11.46 o -2 4 1 287.61 291.29 10.86 o -1 4 1 601.57 562.98 13.91 o 0 4 1 684.57 731.50 12.35 o 1 4 1 273.88 285.88 9.56 o 2 4 1 196.27 215.95 10.39 o 3 4 1 509.14 520.68 15.68 o 4 4 1 1492.97 1510.02 33.94 o 5 4 1 434.45 439.01 17.11 o 6 4 1 252.23 264.02 14.70 o 7 4 1 448.72 452.50 19.40 o 8 4 1 58.83 66.94 22.57 o -10 5 1 153.96 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8.38 11.21 o -3 3 11 0.13 -2.46 13.47 o -2 3 11 5.50 9.54 11.80 o