#------------------------------------------------------------------------------ #$Date: 2025-05-29 05:16:57 +0300 (Thu, 29 May 2025) $ #$Revision: 299862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312858.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_2312858 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.7066 _cell_length_b 7.6312 _cell_length_c 16.9019 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file woz5005EACo_LTsup5.hkl _cod_data_source_block EACo_LT _shelx_title ' EACo-LT in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 4 0 0 15604.98 15590.28 229.08 o 6 0 0 1152.38 1143.03 23.14 o 8 0 0 383.27 395.79 12.84 o 10 0 0 55.25 57.95 7.86 o 12 0 0 24.70 4.32 12.18 o 1 1 0 1807.17 1880.13 21.61 o 2 1 0 1901.30 1897.59 22.43 o 3 1 0 10194.15 10367.23 170.88 o 4 1 0 4281.58 4570.55 51.12 o 5 1 0 3297.72 3151.35 42.55 o 6 1 0 563.28 530.33 20.22 o 7 1 0 673.40 651.18 25.80 o 8 1 0 1074.27 1015.02 24.52 o 9 1 0 481.29 478.57 22.29 o 10 1 0 314.47 309.52 16.06 o 12 1 0 35.92 19.81 12.80 o 0 2 0 17632.55 17839.09 185.56 o 1 2 0 670.57 667.48 6.65 o 2 2 0 554.26 636.99 27.38 o 3 2 0 1216.04 1271.46 18.24 o 4 2 0 9714.64 9468.96 144.72 o 5 2 0 277.00 272.30 8.65 o 6 2 0 690.76 719.21 15.44 o 7 2 0 349.76 341.17 13.83 o 8 2 0 2615.62 2586.83 71.82 o 9 2 0 83.96 92.54 9.77 o 11 2 0 71.23 75.94 15.68 o 12 2 0 0.94 -3.71 14.03 o 1 3 0 5211.35 4905.64 38.60 o 2 3 0 2023.28 2095.58 24.01 o 3 3 0 8138.57 8270.46 103.71 o 4 3 0 1315.42 1327.68 26.39 o 5 3 0 1120.10 1065.61 20.80 o 6 3 0 14.70 22.83 4.83 o 7 3 0 2330.28 2273.46 74.19 o 8 3 0 17.39 22.14 7.17 o 9 3 0 343.68 347.49 25.18 o 11 3 0 87.11 85.85 16.92 o 12 3 0 709.84 602.98 61.09 o 0 4 0 2568.07 2488.78 34.92 o 1 4 0 415.16 381.54 10.80 o 2 4 0 87.39 70.24 3.89 o 3 4 0 1526.32 1564.29 25.89 o 4 4 0 93.90 106.45 7.45 o 5 4 0 180.90 157.85 12.49 o 6 4 0 1226.50 1242.53 25.25 o 7 4 0 1704.22 1763.80 32.87 o 8 4 0 85.94 93.79 10.16 o 9 4 0 439.11 467.54 32.61 o 10 4 0 557.59 586.05 35.50 o 11 4 0 538.39 566.24 37.97 o 1 5 0 5372.67 5307.68 51.57 o 2 5 0 38.69 51.77 4.35 o 3 5 0 4053.66 4084.72 51.90 o 4 5 0 153.36 141.58 6.31 o 5 5 0 523.79 554.45 20.19 o 6 5 0 1262.46 1237.70 27.00 o 7 5 0 168.86 189.56 12.95 o 8 5 0 1456.69 1422.07 33.78 o 9 5 0 2.95 32.19 15.27 o 10 5 0 285.56 248.43 29.30 o 11 5 0 40.24 52.83 19.40 o 0 6 0 255.45 242.39 11.22 o 1 6 0 760.43 705.26 11.95 o 2 6 0 1422.16 1464.98 25.24 o 3 6 0 4602.49 4531.14 56.21 o 4 6 0 930.07 906.79 17.24 o 5 6 0 2702.06 2692.46 40.20 o 6 6 0 1992.33 1928.48 45.97 o 7 6 0 1467.53 1475.26 39.98 o 8 6 0 92.21 67.12 13.34 o 9 6 0 108.73 71.82 20.64 o 10 6 0 57.13 23.53 21.05 o 1 7 0 6.28 7.57 5.43 o 2 7 0 91.46 90.73 9.02 o 3 7 0 143.75 154.65 9.21 o 4 7 0 208.89 228.27 16.50 o 5 7 0 484.02 522.37 14.47 o 6 7 0 545.25 521.01 14.27 o 7 7 0 6.89 -1.23 11.37 o 8 7 0 726.45 841.91 47.88 o 9 7 0 44.28 62.74 22.29 o 0 8 0 1241.35 1256.24 37.95 o 1 8 0 169.60 207.80 15.18 o 2 8 0 1518.66 1503.55 32.02 o 3 8 0 3.49 -4.80 7.80 o 4 8 0 33.26 30.62 12.45 o 5 8 0 0.56 -6.23 6.23 o 6 8 0 127.17 105.28 11.76 o 8 8 0 97.75 101.12 30.96 o 1 9 0 5.55 -2.36 13.62 o 2 9 0 19.77 12.24 10.80 o 3 9 0 207.20 221.07 22.61 o 4 9 0 40.91 47.57 12.69 o 5 9 0 57.74 42.76 20.84 o 6 9 0 183.83 177.07 21.05 o 0 10 0 446.08 473.38 39.21 o 1 10 0 106.05 96.81 19.31 o 2 10 0 16.04 22.33 14.38 o 1 0 1 396.25 274.40 25.18 o 2 0 1 581.85 593.86 7.48 o 3 0 1 20587.98 22117.15 322.32 o 4 0 1 164.61 165.95 4.60 o 5 0 1 754.18 764.74 12.87 o 6 0 1 371.23 362.42 8.69 o 7 0 1 341.17 338.21 7.74 o 8 0 1 457.44 458.91 9.90 o 9 0 1 2741.38 2738.06 45.57 o 10 0 1 286.98 276.44 9.89 o 11 0 1 13.49 5.03 4.65 o -12 1 1 209.54 219.13 22.70 o -11 1 1 88.44 56.29 38.39 o -10 1 1 99.51 123.82 16.10 o -9 1 1 50.69 52.40 7.44 o -8 1 1 701.35 710.42 19.70 o -7 1 1 1525.48 1496.58 40.66 o -6 1 1 1293.60 1327.67 37.97 o -5 1 1 3226.29 3242.20 43.42 o -4 1 1 236.09 291.95 7.48 o -3 1 1 13909.07 14263.36 211.13 o -2 1 1 1969.45 2071.97 27.72 o -1 1 1 8178.54 8496.35 103.18 o 0 1 1 151.66 156.44 4.38 o 1 1 1 8177.92 8531.13 103.18 o 2 1 1 1969.60 2068.40 27.80 o 3 1 1 13908.51 14271.75 199.11 o 4 1 1 235.86 286.87 9.45 o 5 1 1 3225.96 3201.60 43.84 o 6 1 1 1293.54 1291.35 37.56 o 7 1 1 1525.16 1510.71 30.93 o 8 1 1 701.54 680.78 26.42 o 9 1 1 50.69 57.80 9.49 o 10 1 1 99.42 101.11 10.91 o 11 1 1 88.38 80.49 13.62 o 12 1 1 209.68 199.77 22.29 o -12 2 1 150.88 135.79 21.46 o -11 2 1 50.56 41.69 13.62 o -10 2 1 37.71 16.17 19.40 o -9 2 1 860.89 836.26 24.95 o -8 2 1 249.47 265.77 18.99 o -7 2 1 142.05 133.38 8.87 o -6 2 1 3775.71 3725.79 62.67 o -5 2 1 8874.77 8756.69 111.44 o -4 2 1 6250.84 6269.07 71.22 o -3 2 1 1534.01 1605.43 21.45 o -2 2 1 8480.85 8691.47 93.78 o -1 2 1 8549.49 8971.38 66.99 o 0 2 1 5403.43 5531.66 42.17 o 1 2 1 8550.53 8988.04 67.04 o 2 2 1 8478.75 8650.63 93.68 o 3 2 1 1535.01 1618.38 21.72 o 4 2 1 6250.10 6176.18 88.20 o 5 2 1 8873.96 8820.80 111.52 o 6 2 1 3775.63 3750.61 52.89 o 7 2 1 142.10 130.84 23.94 o 8 2 1 249.56 269.89 19.40 o 9 2 1 860.69 853.74 24.81 o 10 2 1 37.76 14.03 16.51 o 11 2 1 50.70 40.86 13.62 o 12 2 1 150.89 157.26 23.94 o -11 3 1 318.66 370.60 29.30 o -9 3 1 1254.11 1218.55 93.69 o -8 3 1 887.16 835.27 19.91 o -7 3 1 891.99 908.67 48.86 o -6 3 1 716.18 712.88 16.75 o -5 3 1 2555.70 2484.09 38.59 o -4 3 1 2723.11 2744.49 52.06 o -3 3 1 3135.49 3167.01 69.17 o -2 3 1 105.97 102.20 3.27 o -1 3 1 493.80 493.97 6.59 o 0 3 1 2259.42 2287.98 19.64 o 1 3 1 493.45 489.09 6.19 o 2 3 1 105.97 99.46 3.51 o 3 3 1 3135.42 3128.87 47.90 o 4 3 1 2723.48 2773.79 35.34 o 5 3 1 2555.78 2540.05 38.84 o 6 3 1 716.06 701.87 16.67 o 7 3 1 892.15 900.44 21.29 o 8 3 1 887.33 856.02 20.21 o 9 3 1 1254.30 1223.66 47.47 o 11 3 1 318.75 328.50 28.07 o 12 3 1 21.30 30.54 21.88 o -11 4 1 1.66 -2.06 14.45 o -10 4 1 86.28 96.58 18.16 o -9 4 1 1066.70 1046.59 41.27 o -8 4 1 41.07 30.68 9.31 o -7 4 1 436.95 403.67 14.61 o -6 4 1 333.88 314.62 17.09 o -5 4 1 1234.43 1231.81 24.23 o -4 4 1 1548.78 1531.95 35.90 o -3 4 1 830.95 834.63 14.76 o -2 4 1 11617.54 11104.29 98.93 o -1 4 1 2193.55 2130.44 22.75 o 0 4 1 21003.08 20454.99 152.11 o 1 4 1 2193.56 2155.21 34.74 o 2 4 1 11617.75 11245.45 99.02 o 3 4 1 830.56 836.96 13.89 o 4 4 1 1549.30 1540.61 33.85 o 5 4 1 1234.49 1194.20 24.07 o 6 4 1 334.18 310.24 11.90 o 7 4 1 437.14 403.59 21.59 o 8 4 1 41.09 55.82 12.18 o 9 4 1 1066.68 1057.96 35.44 o 10 4 1 86.29 77.60 16.51 o 11 4 1 1.67 15.27 16.10 o -11 5 1 340.67 275.26 33.02 o -10 5 1 720.50 717.68 41.27 o -9 5 1 138.80 136.21 21.88 o -8 5 1 1086.38 1080.08 32.08 o -7 5 1 307.21 324.88 14.89 o -6 5 1 559.01 521.31 20.34 o -5 5 1 875.53 871.61 25.83 o -4 5 1 524.68 533.58 11.50 o -3 5 1 1265.38 1220.87 17.62 o -2 5 1 251.48 272.64 7.99 o -1 5 1 885.56 903.77 13.25 o 0 5 1 1741.33 1700.06 20.33 o 1 5 1 885.68 895.25 13.15 o 2 5 1 251.26 252.71 7.51 o 3 5 1 1265.53 1203.53 17.68 o 4 5 1 524.93 510.53 11.25 o 5 5 1 875.75 940.66 26.55 o 6 5 1 558.75 509.43 16.82 o 7 5 1 307.38 284.73 20.62 o 8 5 1 1086.87 1044.46 26.74 o 9 5 1 138.76 136.62 22.29 o 10 5 1 720.85 770.92 42.51 o 11 5 1 340.51 338.82 35.08 o -10 6 1 32.90 25.18 20.64 o -9 6 1 401.70 423.43 35.50 o -8 6 1 126.32 129.58 17.32 o -7 6 1 246.57 257.47 18.23 o -6 6 1 1691.91 1681.97 42.17 o -5 6 1 678.45 665.50 14.45 o -4 6 1 556.87 545.25 12.90 o -3 6 1 749.17 694.81 15.04 o -2 6 1 269.01 245.83 9.27 o -1 6 1 54.65 55.84 4.48 o 0 6 1 96.94 100.72 5.17 o 1 6 1 54.68 58.74 4.32 o 2 6 1 269.28 249.33 14.42 o 3 6 1 748.96 721.99 15.29 o 4 6 1 556.81 537.16 18.94 o 5 6 1 678.75 689.32 14.83 o 6 6 1 1692.04 1721.26 64.39 o 7 6 1 246.72 256.04 18.53 o 8 6 1 126.31 119.54 15.34 o 9 6 1 401.78 416.83 35.50 o 10 6 1 32.89 34.26 20.22 o -9 7 1 266.81 293.83 36.73 o -8 7 1 257.03 266.18 32.19 o -7 7 1 114.93 100.74 26.00 o -6 7 1 496.64 475.09 13.63 o -5 7 1 9.91 16.43 5.29 o -4 7 1 955.74 953.75 20.02 o -3 7 1 473.96 458.03 13.42 o -2 7 1 690.40 680.46 17.33 o -1 7 1 1070.56 1077.41 25.93 o 0 7 1 713.97 675.38 14.95 o 1 7 1 1070.64 1083.47 18.37 o 2 7 1 690.48 673.40 16.72 o 3 7 1 473.81 465.04 13.52 o 4 7 1 956.11 964.54 20.41 o 5 7 1 9.96 5.13 5.13 o 6 7 1 496.54 490.63 16.20 o 7 7 1 115.01 128.62 15.89 o 8 7 1 256.93 193.58 29.30 o 9 7 1 266.92 250.08 33.02 o -7 8 1 780.94 819.14 53.45 o -6 8 1 93.88 100.03 11.19 o -5 8 1 11.18 -3.97 6.47 o -4 8 1 219.25 236.91 14.62 o -3 8 1 440.66 452.30 18.39 o -2 8 1 597.86 632.95 37.28 o -1 8 1 592.38 588.22 18.10 o 0 8 1 232.92 226.97 10.08 o 1 8 1 592.49 558.70 23.53 o 2 8 1 597.61 642.75 20.39 o 3 8 1 440.86 454.59 17.78 o 4 8 1 219.11 250.70 14.60 o 5 8 1 11.24 6.25 6.51 o 6 8 1 93.98 84.58 10.86 o 7 8 1 780.99 808.76 58.61 o -6 9 1 413.51 444.48 29.72 o -5 9 1 35.73 66.36 14.78 o -4 9 1 101.24 92.88 22.29 o -3 9 1 360.65 404.86 30.54 o -2 9 1 325.02 334.04 33.02 o -1 9 1 830.93 879.61 31.62 o 0 9 1 107.62 109.36 14.58 o 1 9 1 831.07 865.68 31.62 o 2 9 1 325.02 336.99 21.97 o 3 9 1 360.90 360.94 24.43 o 4 9 1 101.22 85.56 14.17 o 5 9 1 35.81 78.83 23.53 o 6 9 1 413.53 395.37 29.72 o -2 10 1 64.76 57.06 15.74 o -1 10 1 106.19 124.98 20.84 o 0 10 1 72.93 77.15 15.90 o 1 10 1 106.16 79.44 22.08 o 2 10 1 64.74 63.55 28.07 o 1 0 2 4041.60 4206.50 36.56 o 2 0 2 11980.50 12248.21 103.70 o 3 0 2 15.62 17.61 1.70 o 4 0 2 3617.75 3772.27 41.84 o 5 0 2 17.87 7.90 2.22 o 6 0 2 33.33 41.74 3.99 o 7 0 2 1082.76 1050.27 15.89 o 8 0 2 1076.11 1044.19 16.66 o 9 0 2 278.54 296.36 8.87 o 10 0 2 75.55 76.26 6.29 o 11 0 2 3.70 -4.75 4.75 o 12 0 2 31.60 11.07 12.63 o -12 1 2 442.47 461.82 29.30 o -10 1 2 1266.37 1278.56 44.16 o -9 1 2 3928.22 3844.77 68.44 o -8 1 2 1272.90 1195.31 36.12 o -7 1 2 1010.97 1041.74 23.93 o -6 1 2 603.49 601.74 22.70 o -5 1 2 6464.87 6411.54 75.42 o -4 1 2 694.84 682.56 12.67 o -3 1 2 1564.99 1532.69 22.40 o -2 1 2 1440.32 1441.34 18.18 o -1 1 2 1316.45 1323.01 12.64 o 0 1 2 33.18 35.07 1.35 o 1 1 2 1317.14 1321.81 11.87 o 2 1 2 1439.99 1438.48 18.23 o 3 1 2 1565.76 1578.44 28.67 o 4 1 2 694.62 699.01 12.92 o 5 1 2 6465.07 6482.70 71.14 o 6 1 2 603.57 597.70 17.55 o 7 1 2 1010.95 1007.94 42.90 o 8 1 2 1273.49 1195.51 27.57 o 9 1 2 3928.18 3788.65 114.12 o 10 1 2 1267.14 1207.93 54.48 o 12 1 2 442.71 440.36 28.48 o -12 2 2 310.61 406.92 36.32 o -11 2 2 36.81 21.88 12.38 o -9 2 2 52.11 55.86 10.60 o -8 2 2 1336.20 1270.71 43.34 o -7 2 2 848.86 876.49 18.77 o -6 2 2 2454.83 2463.29 37.14 o -5 2 2 2756.57 2878.77 41.69 o -4 2 2 7760.49 7536.56 98.08 o -3 2 2 814.12 838.56 13.20 o -2 2 2 7611.56 7973.95 86.62 o -1 2 2 4484.34 4680.67 36.31 o 0 2 2 4569.54 4426.46 34.38 o 1 2 2 4483.78 4717.50 36.34 o 2 2 2 7614.22 8026.72 70.07 o 3 2 2 813.54 830.67 13.20 o 4 2 2 7761.43 7615.60 83.68 o 5 2 2 2757.05 2910.62 41.85 o 6 2 2 2455.37 2439.15 38.58 o 7 2 2 849.30 881.89 22.09 o 8 2 2 1335.76 1291.35 44.16 o 9 2 2 52.19 55.98 8.74 o 11 2 2 36.82 14.86 11.97 o 12 2 2 310.49 340.89 35.91 o -12 3 2 351.41 414.35 37.15 o -11 3 2 25.64 23.94 14.45 o -9 3 2 179.03 157.91 25.18 o -8 3 2 152.86 175.36 10.60 o -7 3 2 940.62 955.92 27.86 o -6 3 2 320.92 317.31 16.72 o -5 3 2 2165.14 2168.86 34.71 o -4 3 2 1607.23 1554.46 26.29 o -3 3 2 2333.75 2301.42 30.54 o -2 3 2 1040.58 1066.74 12.76 o -1 3 2 8746.99 8761.09 66.70 o 0 3 2 1186.56 1219.85 11.92 o 1 3 2 8746.34 8751.44 71.33 o 2 3 2 1040.99 1070.48 12.78 o 3 3 2 2334.55 2259.89 34.93 o 4 3 2 1608.14 1565.26 22.90 o 5 3 2 2165.15 2182.76 34.87 o 6 3 2 321.31 312.84 11.28 o 7 3 2 941.12 950.23 30.10 o 8 3 2 152.75 149.32 9.63 o 9 3 2 179.16 184.91 23.11 o 11 3 2 25.60 13.62 13.62 o 12 3 2 351.21 362.35 38.80 o -11 4 2 201.55 238.52 28.48 o -10 4 2 952.13 953.77 44.58 o -9 4 2 681.56 671.51 28.06 o -8 4 2 1262.57 1223.45 29.27 o -7 4 2 1097.82 1132.35 28.77 o -6 4 2 1083.90 1059.67 37.28 o -5 4 2 445.43 458.93 13.82 o -4 4 2 820.84 812.13 20.22 o -3 4 2 1983.70 1893.57 33.99 o -2 4 2 759.80 767.36 11.11 o -1 4 2 3029.04 2937.26 29.93 o 0 4 2 2104.07 2155.42 19.88 o 1 4 2 3029.46 2947.35 32.85 o 2 4 2 759.68 785.17 11.17 o 3 4 2 1984.43 1935.36 23.30 o 4 4 2 820.37 781.29 17.95 o 5 4 2 445.58 448.31 14.01 o 6 4 2 1084.34 1082.48 23.18 o 7 4 2 1097.72 1091.86 24.54 o 8 4 2 1262.31 1219.53 26.91 o 9 4 2 681.35 652.91 26.21 o 10 4 2 952.24 955.42 45.81 o 11 4 2 201.56 201.83 27.65 o -11 5 2 444.40 556.75 39.62 o -10 5 2 106.13 92.04 21.05 o -9 5 2 55.64 45.81 16.51 o -8 5 2 241.93 218.31 15.17 o -7 5 2 64.15 41.37 8.24 o -6 5 2 132.82 143.53 11.74 o -5 5 2 1238.39 1272.57 34.26 o -4 5 2 95.67 89.99 5.42 o -3 5 2 2873.22 2765.51 32.79 o -2 5 2 1897.70 1865.68 24.80 o -1 5 2 3284.92 3284.25 34.01 o 0 5 2 640.84 632.52 10.55 o 1 5 2 3284.33 3336.45 34.01 o 2 5 2 1897.62 1900.73 24.41 o 3 5 2 2874.41 2832.55 33.13 o 4 5 2 95.65 90.79 6.97 o 5 5 2 1237.92 1234.96 32.10 o 6 5 2 132.90 126.02 10.07 o 7 5 2 64.09 58.98 8.80 o 8 5 2 241.97 263.40 15.33 o 9 5 2 55.63 78.42 18.99 o 10 5 2 106.13 101.12 21.05 o 11 5 2 444.29 475.03 38.80 o -10 6 2 14.22 23.94 18.99 o -9 6 2 188.94 206.33 28.07 o -8 6 2 77.20 84.20 18.99 o -7 6 2 734.45 746.17 27.86 o -6 6 2 1172.17 1147.25 33.42 o -5 6 2 714.48 762.30 16.09 o -4 6 2 1468.38 1456.62 23.55 o -3 6 2 1804.07 1788.72 27.42 o -2 6 2 2933.20 2890.67 36.83 o -1 6 2 125.87 136.31 5.96 o 0 6 2 17.94 11.04 3.21 o 1 6 2 125.96 143.96 6.55 o 2 6 2 2933.17 2834.81 69.93 o 3 6 2 1804.61 1780.84 27.43 o 4 6 2 1468.15 1436.60 23.59 o 5 6 2 714.49 721.83 15.56 o 6 6 2 1172.44 1135.24 33.42 o 7 6 2 734.73 766.03 28.16 o 8 6 2 77.08 87.50 20.22 o 9 6 2 189.05 174.59 27.65 o 10 6 2 14.25 32.61 21.46 o -9 7 2 253.28 242.65 33.02 o -8 7 2 185.88 243.06 35.08 o -7 7 2 1048.23 1060.63 35.89 o -6 7 2 1236.21 1215.54 22.51 o -5 7 2 535.81 545.27 14.82 o -4 7 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