#------------------------------------------------------------------------------ #$Date: 2023-06-06 07:46:15 +0300 (Tue, 06 Jun 2023) $ #$Revision: 284363 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312125.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312125 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.3193 _cell_length_b 11.3193 _cell_length_c 15.4254 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file zo3032Coen3Clsup2.hkl _cod_data_source_block Coen3Cl _shelx_title ' nd1921_a.res in P-3c1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.11 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, 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 0 1 0 8379.78 12863.24 75.10 o -1 2 0 17039.12 16330.45 95.49 o 0 2 0 505.68 340.59 3.43 o -1 3 0 152.55 353.03 2.94 o 0 3 0 1927.86 1302.76 9.18 o -2 4 0 6253.18 6352.43 37.06 o -1 4 0 13.17 26.11 1.35 o 0 4 0 5997.04 5223.49 31.33 o -2 5 0 460.76 563.17 4.27 o -1 5 0 7877.20 7965.40 34.09 o 0 5 0 2628.99 2186.24 15.80 o -3 6 0 9065.72 8405.95 51.16 o -2 6 0 3460.37 3451.81 16.61 o -1 6 0 140.65 101.81 2.29 o 0 6 0 4574.08 4670.30 30.65 o -3 7 0 1385.56 1423.60 8.80 o -2 7 0 2102.10 2043.77 11.05 o -1 7 0 1132.68 1194.41 7.76 o 0 7 0 5570.85 5904.01 38.41 o -4 8 0 199.28 156.11 4.79 o -3 8 0 1693.78 1756.74 10.97 o -2 8 0 645.23 673.38 5.80 o -1 8 0 4034.32 3844.58 19.08 o 0 8 0 273.01 251.83 5.85 o -4 9 0 78.97 129.33 3.65 o -3 9 0 2682.76 2498.13 15.08 o -2 9 0 302.64 370.27 5.39 o -1 9 0 823.35 889.69 8.17 o 0 9 0 345.48 341.07 9.40 o -5 10 0 572.45 490.51 10.07 o -4 10 0 149.47 208.53 5.12 o -3 10 0 1561.01 1734.30 13.22 o -2 10 0 1817.17 1740.05 12.77 o -1 10 0 828.56 855.14 9.80 o 0 10 0 1126.93 1149.66 18.06 o -5 11 0 13.98 32.79 3.54 o -4 11 0 585.71 517.49 7.87 o -3 11 0 345.84 467.63 7.29 o -2 11 0 3.37 -0.07 3.42 o -1 11 0 78.30 76.74 4.87 o 0 11 0 112.71 107.73 8.52 o -6 12 0 7.26 5.65 5.00 o -5 12 0 6.11 5.83 3.57 o -4 12 0 137.29 156.97 5.32 o -3 12 0 336.21 318.78 7.56 o -2 12 0 2.33 2.74 4.00 o -1 12 0 178.27 157.79 7.86 o 0 12 0 241.91 228.87 16.35 o -6 13 0 62.22 74.56 4.73 o -5 13 0 301.24 244.01 7.08 o -4 13 0 25.09 27.56 4.78 o -3 13 0 217.89 223.50 8.50 o -2 13 0 182.61 225.41 9.53 o -1 13 0 5.96 16.25 6.37 o 0 13 0 59.17 46.51 10.26 o -7 14 0 1174.67 1209.66 29.74 o -6 14 0 259.42 284.21 8.55 o -5 14 0 30.53 30.48 5.77 o -4 14 0 80.32 75.40 6.93 o -3 14 0 1.24 -5.08 6.12 o -7 15 0 147.19 146.60 8.60 o -1 2 1 291.82 302.42 2.39 o -2 3 1 2459.52 2670.66 13.42 o -1 3 1 3469.11 3813.57 17.10 o -3 4 1 1544.78 1563.02 7.86 o -2 4 1 225.99 215.19 2.59 o -1 4 1 2057.84 2027.33 9.83 o -4 5 1 1418.90 1427.50 7.86 o -3 5 1 1954.06 2010.95 10.53 o -2 5 1 1437.58 1455.00 8.35 o -1 5 1 1922.32 1926.36 10.04 o -5 6 1 2845.09 3014.00 14.68 o -4 6 1 2858.96 2851.07 14.47 o -3 6 1 2073.20 2048.38 10.86 o -2 6 1 2395.71 2428.26 12.42 o -1 6 1 2325.25 2460.44 12.49 o -6 7 1 113.53 125.41 2.88 o -5 7 1 1240.70 1256.85 7.97 o -4 7 1 19.74 35.47 1.85 o -3 7 1 23.38 30.74 1.89 o -2 7 1 1529.23 1531.37 9.00 o -1 7 1 176.91 173.28 3.12 o -7 8 1 111.72 110.14 2.92 o -6 8 1 576.12 573.01 5.47 o -5 8 1 1258.40 1178.23 7.96 o -4 8 1 546.88 540.26 5.28 o -3 8 1 793.85 765.98 6.18 o -2 8 1 620.75 620.47 5.73 o -1 8 1 176.26 185.69 3.62 o -8 9 1 212.07 218.37 4.54 o -7 9 1 317.94 302.42 4.87 o -6 9 1 497.41 509.14 6.22 o -5 9 1 723.62 749.87 7.50 o -4 9 1 962.14 966.57 8.25 o -3 9 1 795.08 784.32 7.38 o -2 9 1 316.29 313.52 5.02 o -1 9 1 207.13 211.06 4.43 o -9 10 1 169.34 172.58 5.16 o -8 10 1 222.31 212.97 4.88 o -7 10 1 1.29 1.82 2.71 o -6 10 1 100.08 108.66 4.01 o -5 10 1 139.58 151.50 4.46 o -4 10 1 159.44 174.62 4.84 o -3 10 1 1.08 0.52 2.78 o -2 10 1 335.09 312.28 6.10 o -1 10 1 246.87 244.22 6.61 o -10 11 1 104.21 105.02 5.58 o -9 11 1 47.94 44.10 4.08 o -8 11 1 90.81 87.41 4.14 o -7 11 1 8.77 6.72 3.21 o -6 11 1 190.72 205.93 5.47 o -5 11 1 260.94 285.02 6.48 o -4 11 1 11.34 15.31 3.26 o -3 11 1 142.94 145.31 4.85 o -2 11 1 37.70 45.99 4.10 o -1 11 1 81.90 79.58 4.78 o -11 12 1 17.88 9.34 5.02 o -10 12 1 15.68 12.92 4.71 o -9 12 1 122.66 127.57 5.90 o -8 12 1 94.35 105.01 4.97 o -7 12 1 167.75 189.31 5.71 o -6 12 1 520.14 501.08 9.63 o -5 12 1 109.48 122.54 4.96 o -4 12 1 71.89 62.11 4.35 o -3 12 1 79.07 73.65 4.75 o -2 12 1 10.03 7.06 4.19 o -1 12 1 22.17 15.41 5.03 o -12 13 1 60.94 67.83 7.17 o -11 13 1 109.77 97.32 6.80 o -10 13 1 43.18 39.55 5.56 o -9 13 1 82.55 62.41 5.51 o -8 13 1 45.29 35.13 4.74 o -7 13 1 2.74 0.93 3.78 o -6 13 1 3.62 0.11 3.76 o -5 13 1 71.27 73.18 5.21 o -4 13 1 53.52 46.97 5.08 o -3 13 1 30.78 19.60 4.91 o -2 13 1 75.91 77.09 7.29 o -1 13 1 94.82 90.87 7.68 o -11 14 1 1.11 3.76 5.59 o -10 14 1 19.01 21.78 5.95 o -9 14 1 91.06 90.49 6.22 o -8 14 1 17.87 8.50 5.11 o -7 14 1 14.01 15.39 5.11 o -6 14 1 24.80 9.51 5.06 o -5 14 1 130.11 115.16 7.16 o -4 14 1 17.53 20.64 5.82 o -3 14 1 1.75 1.06 6.21 o -8 15 1 14.46 15.28 6.30 o -7 15 1 20.59 31.04 6.56 o 0 0 2 247.96 313.84 4.59 o -1 1 2 13711.68 13886.03 80.94 o 0 1 2 14460.16 14101.58 79.44 o -2 2 2 4403.12 2949.99 18.88 o -1 2 2 36.93 63.19 1.36 o 0 2 2 3586.22 2370.69 14.98 o -3 3 2 31582.26 28438.63 165.33 o -2 3 2 12960.78 15416.89 63.12 o -1 3 2 12147.12 14401.64 59.96 o 0 3 2 32042.20 28725.26 167.30 o -4 4 2 391.66 443.58 5.18 o -3 4 2 5968.64 5073.87 21.12 o -2 4 2 65.65 79.24 1.84 o -1 4 2 4760.32 4007.19 18.72 o 0 4 2 490.01 495.11 5.42 o -5 5 2 1154.50 1224.68 11.33 o -4 5 2 1066.19 1214.59 6.77 o -3 5 2 2171.09 2166.93 11.21 o -2 5 2 1811.13 1784.78 9.83 o -1 5 2 960.24 1094.96 6.64 o 0 5 2 777.92 850.50 8.06 o -6 6 2 48.11 49.69 2.76 o -5 6 2 1499.74 1442.01 8.06 o -4 6 2 2995.37 2797.06 14.27 o -3 6 2 51.39 43.55 1.92 o -2 6 2 2486.68 2365.24 12.57 o -1 6 2 1244.67 1206.74 7.36 o 0 6 2 32.45 29.56 2.56 o -7 7 2 16267.28 16725.59 96.81 o -6 7 2 3858.60 3634.05 16.94 o -5 7 2 139.90 150.63 2.97 o -4 7 2 1085.82 1136.15 7.45 o -3 7 2 1179.73 1224.91 8.26 o -2 7 2 122.13 129.74 2.75 o -1 7 2 4019.04 3784.15 18.36 o 0 7 2 16540.23 16882.28 103.94 o -8 8 2 1851.66 1758.47 16.85 o -7 8 2 696.74 715.69 6.37 o -6 8 2 1977.67 2012.47 12.45 o -5 8 2 3632.05 3535.75 18.21 o -4 8 2 143.17 157.77 3.38 o -3 8 2 3671.43 3606.41 19.02 o -2 8 2 2300.47 2284.73 13.19 o -1 8 2 680.39 704.63 7.04 o 0 8 2 1819.88 1778.89 17.63 o -9 9 2 114.54 91.25 5.49 o -8 9 2 742.54 723.34 7.61 o -7 9 2 322.46 339.66 5.80 o -6 9 2 170.58 166.18 4.19 o -5 9 2 1039.63 1068.75 9.17 o -4 9 2 1227.79 1233.92 9.76 o -3 9 2 135.25 130.35 3.78 o -2 9 2 457.22 466.17 5.75 o -1 9 2 707.25 710.76 7.55 o 0 9 2 131.55 106.85 5.53 o -10 10 2 516.78 541.38 14.75 o -9 10 2 719.91 787.54 9.37 o -8 10 2 70.96 81.81 3.81 o -7 10 2 225.67 231.71 5.31 o -6 10 2 834.44 860.66 9.36 o -5 10 2 20.70 25.19 3.09 o -4 10 2 936.27 948.84 8.93 o -3 10 2 141.73 138.21 4.04 o -2 10 2 53.05 57.37 3.57 o -1 10 2 562.94 650.90 9.26 o 0 10 2 336.54 338.55 10.72 o -11 11 2 1126.68 1306.78 23.75 o -10 11 2 79.37 54.38 4.94 o -9 11 2 180.54 180.29 6.73 o -8 11 2 16.53 13.52 3.29 o -7 11 2 29.08 28.42 3.51 o -6 11 2 781.03 777.93 9.49 o -5 11 2 845.21 816.37 9.45 o -4 11 2 35.95 34.57 3.53 o -3 11 2 13.67 10.47 3.39 o -2 11 2 204.67 193.89 5.96 o -1 11 2 71.13 49.79 4.95 o 0 11 2 961.32 1118.71 23.41 o -12 12 2 36.05 24.64 8.16 o -11 12 2 387.65 394.24 10.73 o -10 12 2 329.89 286.52 8.34 o -9 12 2 104.77 102.36 5.72 o -8 12 2 643.33 715.75 11.21 o -7 12 2 503.87 530.97 8.99 o -6 12 2 2.38 -1.66 3.39 o -5 12 2 572.44 582.48 9.43 o -4 12 2 769.66 812.56 10.69 o -3 12 2 151.54 139.11 5.92 o -2 12 2 268.77 245.04 7.77 o -1 12 2 319.01 309.66 9.12 o 0 12 2 26.51 29.81 8.25 o -13 13 2 16.11 28.25 19.23 o -12 13 2 3.94 5.69 5.74 o -11 13 2 49.01 58.96 5.96 o -10 13 2 504.00 541.23 16.30 o -9 13 2 525.58 541.81 14.96 o -8 13 2 2.75 1.87 4.22 o -7 13 2 269.44 279.65 7.78 o -6 13 2 273.51 263.27 7.36 o -5 13 2 3.39 0.27 4.20 o -4 13 2 570.44 595.40 12.45 o -3 13 2 560.98 613.85 11.54 o -2 13 2 62.91 63.38 6.24 o -1 13 2 2.77 -3.95 6.11 o 0 13 2 15.99 9.95 16.83 o -11 14 2 58.63 45.82 6.18 o -10 14 2 30.22 33.40 5.86 o -9 14 2 155.83 186.70 7.78 o -8 14 2 246.83 224.72 7.93 o -7 14 2 0.46 0.88 4.91 o -6 14 2 265.21 265.52 8.67 o -5 14 2 181.32 209.36 8.32 o -4 14 2 20.24 24.88 5.52 o -3 14 2 48.78 24.43 6.58 o -8 15 2 2.92 10.77 15.65 o -7 15 2 2.07 34.59 15.23 o -1 2 3 2895.09 2786.53 12.19 o -2 3 3 12095.56 12171.74 51.05 o -1 3 3 8154.85 8188.11 35.41 o -3 4 3 3916.75 3802.14 16.93 o -2 4 3 8804.46 8706.84 38.75 o -1 4 3 3572.76 3494.16 16.20 o -4 5 3 1324.26 1272.05 7.49 o -3 5 3 3661.71 3989.98 19.71 o -2 5 3 2481.76 2671.38 13.65 o -1 5 3 1777.36 1685.32 9.33 o -5 6 3 1078.44 1128.81 6.79 o -4 6 3 1740.16 1672.43 9.74 o -3 6 3 7.99 1.61 1.59 o -2 6 3 1431.91 1331.65 8.68 o -1 6 3 1600.49 1682.28 9.59 o -6 7 3 253.48 249.64 3.27 o -5 7 3 367.57 373.41 4.40 o -4 7 3 12.26 14.17 1.89 o -3 7 3 12.17 17.24 1.82 o -2 7 3 230.41 235.86 4.44 o -1 7 3 239.08 222.28 3.40 o -7 8 3 129.47 125.59 3.09 o -6 8 3 667.36 690.14 6.41 o -5 8 3 309.37 358.27 5.12 o -4 8 3 93.23 91.84 2.94 o -3 8 3 268.71 300.30 4.54 o -2 8 3 640.32 633.53 6.06 o -1 8 3 167.13 167.17 3.62 o -8 9 3 111.59 129.08 3.92 o -7 9 3 387.45 371.65 5.54 o -6 9 3 783.63 769.91 7.79 o -5 9 3 201.78 231.28 6.01 o -4 9 3 210.89 220.13 4.56 o -3 9 3 682.01 684.99 7.24 o -2 9 3 242.90 228.47 4.47 o -1 9 3 98.49 110.90 3.79 o -9 10 3 138.76 151.55 5.64 o -8 10 3 78.92 71.75 4.26 o -7 10 3 14.48 9.37 2.83 o -6 10 3 321.50 331.60 5.84 o -5 10 3 47.84 50.32 3.28 o -4 10 3 285.29 289.65 5.45 o -3 10 3 15.30 3.80 2.68 o -2 10 3 55.28 52.03 3.37 o -1 10 3 92.67 100.26 4.47 o -10 11 3 5.87 1.00 4.13 o -9 11 3 147.52 155.83 6.00 o -8 11 3 156.28 153.05 5.43 o -7 11 3 20.01 26.57 3.70 o -6 11 3 402.95 406.59 6.97 o -5 11 3 267.33 291.27 6.15 o -4 11 3 12.77 11.77 3.35 o -3 11 3 106.33 111.57 4.90 o -2 11 3 143.41 144.08 5.59 o -1 11 3 4.82 1.93 4.52 o -11 12 3 7.24 9.22 4.90 o -10 12 3 7.26 7.83 4.66 o -9 12 3 228.34 207.77 7.17 o -8 12 3 178.86 157.32 6.18 o -7 12 3 66.13 83.26 5.08 o -6 12 3 392.39 433.63 8.57 o -5 12 3 64.93 80.98 4.81 o -4 12 3 150.64 148.45 6.14 o -3 12 3 358.01 341.79 7.97 o -2 12 3 8.13 3.53 4.67 o -1 12 3 7.75 3.81 5.08 o -12 13 3 84.41 72.15 6.81 o -11 13 3 62.83 61.69 6.06 o -10 13 3 38.29 38.20 5.99 o -9 13 3 176.18 177.72 7.61 o -8 13 3 108.03 103.63 6.02 o -7 13 3 3.42 0.90 4.34 o -6 13 3 3.15 -4.37 4.37 o -5 13 3 128.65 136.79 6.59 o -4 13 3 257.61 239.67 7.67 o -3 13 3 38.15 33.96 5.49 o -2 13 3 78.55 66.66 6.35 o -1 13 3 53.86 53.43 6.31 o -11 14 3 7.91 0.57 5.50 o -10 14 3 8.56 3.99 5.50 o -9 14 3 94.26 80.03 6.69 o -8 14 3 16.74 9.14 5.27 o -7 14 3 11.91 25.94 5.50 o -6 14 3 17.19 7.06 5.44 o -5 14 3 74.89 72.66 6.68 o -4 14 3 6.19 6.38 5.58 o -3 14 3 6.89 7.35 5.78 o 0 0 4 88272.02 75973.26 716.82 o -1 1 4 4416.19 6421.60 38.14 o 0 1 4 4065.42 6051.33 33.95 o -2 2 4 23.04 24.28 1.76 o -1 2 4 837.10 783.46 4.35 o 0 2 4 16.28 18.11 1.71 o -3 3 4 503.58 564.66 5.99 o -2 3 4 6947.67 6408.65 27.79 o -1 3 4 5531.10 5078.69 21.35 o 0 3 4 489.76 479.60 5.15 o -4 4 4 12143.39 11707.43 67.29 o -3 4 4 970.07 988.33 6.07 o -2 4 4 5120.82 4976.15 23.06 o -1 4 4 918.28 938.87 5.78 o 0 4 4 10471.92 9996.53 63.83 o -5 5 4 3997.66 3462.04 25.92 o -4 5 4 10099.57 10047.98 43.50 o -3 5 4 2512.55 2739.71 13.90 o -2 5 4 1947.82 2207.65 11.46 o -1 5 4 8681.44 8604.71 38.16 o 0 5 4 4117.54 3491.89 24.23 o -6 6 4 627.37 673.45 7.44 o -5 6 4 446.21 380.71 3.98 o -4 6 4 4040.70 3956.58 19.83 o -3 6 4 9654.20 9238.53 42.02 o -2 6 4 3995.03 3854.58 19.25 o -1 6 4 330.11 273.42 3.64 o 0 6 4 599.41 638.94 7.64 o -7 7 4 2124.39 2111.91 16.48 o -6 7 4 82.82 71.81 2.32 o -5 7 4 989.66 1045.48 7.73 o -4 7 4 260.84 311.17 4.38 o -3 7 4 416.38 476.91 5.17 o -2 7 4 1027.96 1064.70 7.84 o -1 7 4 120.34 105.31 2.69 o 0 7 4 2006.62 2018.41 17.68 o -8 8 4 502.07 588.94 9.11 o -7 8 4 551.66 643.65 7.44 o -6 8 4 225.39 186.29 3.99 o -5 8 4 1439.49 1428.11 10.37 o -4 8 4 566.44 538.91 5.78 o -3 8 4 1829.55 1786.25 11.67 o -2 8 4 284.62 231.38 4.19 o -1 8 4 648.86 735.27 6.89 o 0 8 4 541.88 595.94 9.34 o -9 9 4 688.63 711.21 11.76 o -8 9 4 468.16 391.30 6.41 o -7 9 4 483.17 492.73 6.57 o -6 9 4 2150.54 2283.94 14.90 o -5 9 4 212.86 207.41 4.45 o -4 9 4 133.11 134.75 3.79 o -3 9 4 2600.54 2618.53 15.88 o -2 9 4 582.83 553.96 6.55 o -1 9 4 442.10 374.83 6.32 o 0 9 4 461.26 510.35 12.58 o -10 10 4 342.03 370.87 14.73 o -9 10 4 777.35 721.25 9.38 o -8 10 4 2247.95 2391.05 19.39 o -7 10 4 982.70 958.40 11.42 o -6 10 4 496.18 495.31 7.38 o -5 10 4 801.20 896.05 9.59 o -4 10 4 658.43 627.77 9.41 o -3 10 4 1096.84 1035.26 10.08 o -2 10 4 2451.52 2575.12 18.02 o -1 10 4 738.47 688.84 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