#------------------------------------------------------------------------------ #$Date: 2025-06-26 05:23:46 +0300 (Thu, 26 Jun 2025) $ #$Revision: 300207 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312868.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_2312868 _cell_angle_alpha 80.726 _cell_angle_beta 81.969 _cell_angle_gamma 88.636 _cell_length_a 4.5789 _cell_length_b 10.8841 _cell_length_c 14.2344 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8159 _cod_data_source_file jx30942psup4.hkl _cod_data_source_block 2p _shelx_title ' ez_wt91_100cu_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.69 _shelx_f_squared_multiplier 1.000 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 1 0 0 3144.86 3156.31 56.88 o 2 0 0 79.33 66.76 5.84 o 3 0 0 283.07 296.61 17.53 o 4 0 0 376.64 377.05 7.49 o 5 0 0 130.45 141.37 25.31 o -5 1 0 3.06 -0.67 2.07 o -4 1 0 102.95 117.20 4.50 o -3 1 0 1160.97 1161.60 24.66 o -2 1 0 50.24 47.23 3.45 o -1 1 0 24.47 21.44 2.72 o 0 1 0 46.40 45.16 1.81 o 1 1 0 859.06 865.15 29.85 o 2 1 0 310.10 319.94 11.77 o 3 1 0 663.03 707.91 16.21 o 4 1 0 299.20 309.73 7.18 o 5 1 0 74.38 69.92 3.78 o -5 2 0 7.76 4.62 1.80 o -4 2 0 12.32 19.25 2.55 o -3 2 0 657.44 701.90 16.15 o -2 2 0 810.58 854.15 23.12 o -1 2 0 1028.19 941.75 27.62 o 0 2 0 648.10 582.40 19.07 o 1 2 0 5062.63 5333.87 103.98 o 2 2 0 171.44 177.17 5.91 o 3 2 0 1112.90 1233.05 29.61 o 4 2 0 29.41 31.83 2.24 o 5 2 0 16.64 13.72 3.00 o -5 3 0 3.55 4.21 1.58 o -4 3 0 3.42 7.52 3.28 o -3 3 0 666.99 696.97 17.00 o -2 3 0 51.20 33.56 2.22 o -1 3 0 88.12 94.36 4.92 o 0 3 0 50.07 55.37 4.42 o 1 3 0 479.29 519.75 11.54 o 2 3 0 91.04 120.78 3.79 o 3 3 0 852.28 941.20 23.53 o 4 3 0 251.09 253.29 10.06 o 5 3 0 227.73 230.06 13.07 o -5 4 0 33.88 28.31 2.71 o -4 4 0 144.21 126.38 5.55 o -3 4 0 0.50 0.49 1.07 o -2 4 0 40.45 36.65 2.11 o -1 4 0 12.89 11.19 1.40 o 0 4 0 3280.43 3156.80 95.13 o 1 4 0 214.98 251.26 7.98 o 2 4 0 183.62 198.53 5.73 o 3 4 0 105.29 90.10 3.83 o 4 4 0 419.62 415.61 17.02 o 5 4 0 0.01 0.24 1.84 o -5 5 0 21.22 11.18 1.82 o -4 5 0 198.36 200.35 9.60 o -3 5 0 73.17 61.69 2.86 o -2 5 0 362.74 398.56 16.86 o -1 5 0 105.78 109.30 6.73 o 0 5 0 2502.76 2580.86 72.58 o 1 5 0 33.60 40.70 2.25 o 2 5 0 3.82 6.22 0.93 o 3 5 0 6.62 5.44 0.98 o 4 5 0 13.89 20.07 2.71 o 5 5 0 0.95 1.76 1.79 o -4 6 0 10.56 15.80 1.59 o -3 6 0 155.13 146.60 4.13 o -2 6 0 10.11 4.56 1.03 o -1 6 0 70.32 63.00 3.40 o 0 6 0 10.01 7.46 1.24 o 1 6 0 124.35 164.76 5.99 o 2 6 0 175.48 169.77 5.18 o 3 6 0 608.39 624.78 11.75 o 4 6 0 5.66 5.67 1.54 o -4 7 0 58.00 58.66 5.47 o -3 7 0 69.41 71.96 3.57 o -2 7 0 14.17 19.06 1.99 o -1 7 0 256.43 310.85 10.60 o 0 7 0 71.72 69.37 3.10 o 1 7 0 291.13 286.39 7.56 o 2 7 0 811.86 704.96 15.31 o 3 7 0 0.02 1.64 1.10 o 4 7 0 7.34 3.23 1.41 o -4 8 0 369.68 414.85 22.70 o -3 8 0 20.89 23.13 1.89 o -2 8 0 0.20 0.36 0.85 o -1 8 0 417.25 425.19 33.91 o 0 8 0 148.88 138.42 5.14 o 1 8 0 40.91 32.20 1.84 o 2 8 0 205.95 205.00 7.04 o 3 8 0 22.19 24.54 2.42 o 4 8 0 33.60 34.69 5.67 o -4 9 0 0.66 0.31 2.07 o -3 9 0 28.54 33.42 2.19 o -2 9 0 0.19 0.92 1.21 o -1 9 0 318.79 288.15 10.74 o 0 9 0 21.04 19.35 1.45 o 1 9 0 395.75 379.24 7.65 o 2 9 0 135.00 132.88 4.15 o 3 9 0 252.53 264.05 7.43 o -3 10 0 1.71 2.07 1.05 o -2 10 0 61.69 57.76 2.77 o -1 10 0 96.99 93.86 5.87 o 0 10 0 214.55 225.92 8.00 o 1 10 0 21.80 18.38 2.16 o 2 10 0 152.13 158.73 6.33 o 3 10 0 40.74 46.52 5.87 o -3 11 0 4.38 1.56 2.09 o -2 11 0 5.57 5.09 1.21 o -1 11 0 13.17 12.45 1.65 o 0 11 0 321.71 326.90 12.10 o 1 11 0 3.65 3.03 1.30 o 2 11 0 626.59 702.92 20.94 o -2 12 0 378.74 321.51 13.42 o -1 12 0 204.30 200.44 5.69 o 0 12 0 94.85 96.99 4.10 o 1 12 0 6.51 10.28 3.61 o 0 13 0 111.10 85.14 7.13 o -1 -12 1 3.77 2.83 1.28 o 0 -12 1 255.50 277.19 8.09 o 1 -12 1 125.61 107.51 6.48 o 2 -12 1 53.99 33.00 4.28 o -2 -11 1 6.71 5.80 1.42 o -1 -11 1 38.55 42.37 3.98 o 0 -11 1 86.06 81.65 4.45 o 1 -11 1 42.95 47.29 3.11 o 2 -11 1 27.18 27.77 1.82 o -3 -10 1 164.84 174.26 11.60 o -2 -10 1 30.08 25.61 2.44 o -1 -10 1 285.01 293.15 8.24 o 0 -10 1 7.71 12.00 1.85 o 1 -10 1 199.13 195.65 7.46 o 2 -10 1 225.00 211.22 5.80 o 3 -10 1 527.24 569.27 20.90 o -3 -9 1 207.71 237.98 7.18 o -2 -9 1 51.04 39.62 2.16 o -1 -9 1 164.76 182.46 4.33 o 0 -9 1 298.74 286.23 7.40 o 1 -9 1 22.75 19.56 1.74 o 2 -9 1 158.68 143.21 4.58 o 3 -9 1 45.83 52.15 2.73 o 4 -9 1 4.54 5.73 2.40 o -4 -8 1 301.01 285.63 11.71 o -3 -8 1 13.98 10.76 1.58 o -2 -8 1 28.14 25.11 1.83 o -1 -8 1 365.11 320.52 11.71 o 0 -8 1 634.97 563.19 15.06 o 1 -8 1 6.20 7.50 1.50 o 2 -8 1 158.87 150.08 3.79 o 3 -8 1 347.01 351.35 9.93 o 4 -8 1 314.83 308.26 11.14 o -4 -7 1 359.99 363.86 9.97 o -3 -7 1 2.96 2.78 1.44 o -2 -7 1 3.55 2.85 1.41 o -1 -7 1 18.75 12.32 1.31 o 0 -7 1 1141.11 971.10 42.19 o 1 -7 1 608.22 608.04 15.15 o 2 -7 1 235.37 246.17 9.39 o 3 -7 1 13.07 10.36 1.39 o 4 -7 1 14.22 18.33 2.00 o -4 -6 1 159.42 159.27 9.47 o -3 -6 1 583.91 592.32 12.89 o -2 -6 1 19.58 14.19 1.47 o -1 -6 1 112.92 80.86 3.27 o 0 -6 1 80.05 65.24 5.85 o 1 -6 1 87.41 90.14 7.39 o 2 -6 1 223.28 178.81 6.43 o 3 -6 1 1462.82 1508.53 25.32 o 4 -6 1 14.06 14.06 1.75 o -5 -5 1 33.95 18.89 2.20 o -4 -5 1 12.41 10.40 2.45 o -3 -5 1 1131.73 1112.65 46.90 o -2 -5 1 236.57 229.99 8.20 o -1 -5 1 3872.06 4156.98 150.97 o 0 -5 1 11.32 5.36 0.97 o 1 -5 1 1858.69 1958.33 61.16 o 2 -5 1 118.66 122.01 4.72 o 3 -5 1 695.04 739.76 13.19 o 4 -5 1 1.37 2.69 1.92 o 5 -5 1 67.40 61.23 3.20 o -5 -4 1 12.79 14.72 4.50 o -4 -4 1 1383.20 1435.19 58.41 o -3 -4 1 385.21 364.46 17.48 o -2 -4 1 1036.84 1101.17 29.49 o -1 -4 1 1957.06 2112.11 66.03 o 0 -4 1 347.07 298.60 7.30 o 1 -4 1 24.45 19.69 1.76 o 2 -4 1 789.40 846.50 18.83 o 3 -4 1 425.72 426.95 10.59 o 4 -4 1 205.01 217.82 6.68 o 5 -4 1 28.96 30.80 2.98 o -5 -3 1 48.75 47.67 4.59 o -4 -3 1 474.39 473.91 11.68 o -3 -3 1 50.96 51.15 2.42 o -2 -3 1 129.19 132.12 5.11 o -1 -3 1 0.41 1.39 0.57 o 0 -3 1 5718.13 5291.05 116.65 o 1 -3 1 6.96 7.66 1.58 o 2 -3 1 7.67 9.33 1.10 o 3 -3 1 6.03 6.21 1.27 o 4 -3 1 7.32 4.87 1.68 o 5 -3 1 3.36 2.45 1.69 o -5 -2 1 0.00 2.96 2.06 o -4 -2 1 19.60 19.87 1.70 o -3 -2 1 824.40 896.35 22.09 o -2 -2 1 92.78 92.39 3.19 o -1 -2 1 736.67 733.72 23.33 o 0 -2 1 466.65 464.21 14.46 o 1 -2 1 794.45 825.96 16.51 o 2 -2 1 184.11 168.60 7.73 o 3 -2 1 487.13 481.89 14.86 o 4 -2 1 341.66 371.46 13.71 o 5 -2 1 11.77 8.90 1.40 o -5 -1 1 44.20 44.99 2.76 o -4 -1 1 20.50 15.19 1.47 o -3 -1 1 248.61 258.67 8.41 o -2 -1 1 0.88 0.39 1.63 o -1 -1 1 91.91 81.29 3.79 o 0 -1 1 3.47 2.24 1.01 o 1 -1 1 6792.97 7319.37 261.27 o 2 -1 1 3.16 3.07 0.85 o 3 -1 1 610.25 646.23 16.57 o 4 -1 1 101.48 102.56 4.57 o 5 -1 1 73.96 68.34 4.70 o -5 0 1 31.80 35.06 7.10 o -4 0 1 271.65 282.75 6.23 o -3 0 1 187.28 186.44 8.62 o -2 0 1 19.96 17.56 4.46 o -1 0 1 2810.90 2926.62 57.14 o 0 0 1 1494.75 1647.52 70.70 o 1 0 1 1701.50 1909.04 60.06 o 2 0 1 4.80 6.01 1.08 o 3 0 1 42.00 41.92 3.88 o 4 0 1 60.46 68.02 3.10 o 5 0 1 16.77 10.42 4.04 o -5 1 1 54.38 62.58 4.08 o -4 1 1 414.76 420.03 11.52 o -3 1 1 98.53 103.13 15.54 o -2 1 1 31.47 34.49 2.16 o -1 1 1 2873.75 3032.75 67.44 o 0 1 1 3.31 3.25 1.06 o 1 1 1 394.14 409.26 13.32 o 2 1 1 868.44 961.82 23.40 o 3 1 1 260.44 279.62 12.69 o 4 1 1 119.56 125.54 3.60 o 5 1 1 150.76 160.84 14.04 o -5 2 1 130.50 127.35 10.89 o -4 2 1 63.76 64.84 4.49 o -3 2 1 15.56 16.80 1.61 o -2 2 1 869.65 905.67 26.96 o -1 2 1 11218.56 10954.12 193.63 o 0 2 1 5995.23 5712.59 202.13 o 1 2 1 3066.47 3081.19 119.65 o 2 2 1 527.37 570.56 10.64 o 3 2 1 76.37 75.30 4.18 o 4 2 1 13.76 15.14 1.69 o 5 2 1 180.44 181.59 15.52 o -5 3 1 36.31 27.96 2.26 o -4 3 1 134.10 143.69 6.26 o -3 3 1 104.61 98.45 3.75 o -2 3 1 1134.52 1207.32 27.34 o -1 3 1 936.23 882.58 25.08 o 0 3 1 362.62 354.45 11.88 o 1 3 1 158.74 177.57 4.84 o 2 3 1 97.37 89.24 3.23 o 3 3 1 424.18 457.69 11.32 o 4 3 1 235.11 248.94 8.11 o 5 3 1 6.36 4.75 2.63 o -5 4 1 21.36 15.29 1.72 o -4 4 1 334.96 339.05 11.36 o -3 4 1 109.96 111.98 5.90 o -2 4 1 775.08 891.94 101.86 o -1 4 1 694.05 708.88 18.62 o 0 4 1 371.28 354.63 11.73 o 1 4 1 73.69 77.86 2.23 o 2 4 1 2166.38 2142.51 139.08 o 3 4 1 44.30 40.46 1.96 o 4 4 1 153.88 153.12 7.57 o 5 4 1 50.59 46.04 4.10 o -5 5 1 2.13 3.61 1.47 o -4 5 1 53.01 56.68 3.78 o -3 5 1 1.84 3.20 1.02 o -2 5 1 62.66 57.81 3.07 o -1 5 1 1498.21 1372.05 40.92 o 0 5 1 128.89 146.53 4.11 o 1 5 1 1.05 4.75 1.07 o 2 5 1 573.28 612.32 13.26 o 3 5 1 1059.72 1040.85 18.86 o 4 5 1 10.99 6.22 3.48 o 5 5 1 16.64 22.90 2.93 o -4 6 1 14.46 15.99 3.25 o -3 6 1 229.17 220.15 6.04 o -2 6 1 0.02 0.72 0.84 o -1 6 1 394.27 362.07 10.78 o 0 6 1 1507.07 1533.48 41.94 o 1 6 1 2022.99 1963.07 43.56 o 2 6 1 201.84 191.48 4.93 o 3 6 1 1772.57 1909.32 29.14 o 4 6 1 0.59 -1.11 1.42 o 5 6 1 373.62 344.79 16.70 o -4 7 1 249.26 317.17 12.59 o -3 7 1 19.90 16.91 1.60 o -2 7 1 590.45 596.29 17.11 o -1 7 1 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1.77 o -1 12 1 48.87 44.32 2.38 o 0 12 1 233.52 226.98 7.12 o 1 12 1 49.05 44.23 3.75 o 2 12 1 129.61 131.35 6.25 o -1 13 1 157.09 111.42 20.95 o 0 13 1 17.15 4.29 3.61 o -1 -12 2 509.30 506.89 22.41 o 0 -12 2 294.66 290.67 11.11 o 1 -12 2 20.57 20.58 1.60 o -2 -11 2 49.48 45.50 3.12 o -1 -11 2 447.87 454.13 17.96 o 0 -11 2 218.48 254.39 9.05 o 1 -11 2 0.20 0.19 1.23 o 2 -11 2 163.31 154.10 7.99 o -3 -10 2 312.74 331.28 10.26 o -2 -10 2 40.59 42.34 2.92 o -1 -10 2 281.60 281.94 8.07 o 0 -10 2 615.11 667.69 18.84 o 1 -10 2 518.47 516.76 16.48 o 2 -10 2 812.39 825.26 23.97 o 3 -10 2 15.83 17.25 1.53 o -3 -9 2 345.06 395.54 12.33 o -2 -9 2 3.96 3.45 1.04 o -1 -9 2 227.79 200.98 5.25 o 0 -9 2 242.36 240.97 6.96 o 1 -9 2 18.40 19.27 2.11 o 2 -9 2 147.68 134.96 4.53 o 3 -9 2 242.59 246.13 7.32 o -4 -8 2 21.23 20.48 2.39 o -3 -8 2 115.56 123.11 3.92 o -2 -8 2 0.68 1.19 1.09 o -1 -8 2 514.42 514.02 9.04 o 0 -8 2 147.93 128.60 5.85 o 1 -8 2 12.10 11.81 1.20 o 2 -8 2 98.55 93.90 4.23 o 3 -8 2 142.24 146.41 4.72 o 4 -8 2 6.20 5.56 1.13 o -4 -7 2 185.88 197.98 25.19 o -3 -7 2 389.00 368.64 8.58 o -2 -7 2 369.65 314.19 10.87 o -1 -7 2 79.46 71.85 4.62 o 0 -7 2 241.99 187.50 16.98 o 1 -7 2 239.08 243.55 16.69 o 2 -7 2 0.79 0.43 0.86 o 3 -7 2 248.99 239.36 9.45 o 4 -7 2 156.28 179.97 5.29 o -4 -6 2 48.24 48.51 2.85 o -3 -6 2 67.14 66.62 3.88 o -2 -6 2 1.54 0.59 0.88 o -1 -6 2 144.56 120.88 3.83 o 0 -6 2 1313.87 1378.61 36.61 o 1 -6 2 51.40 47.89 3.63 o 2 -6 2 238.97 238.08 9.20 o 3 -6 2 618.89 650.34 13.05 o 4 -6 2 5.02 7.53 1.21 o -4 -5 2 33.60 26.43 3.31 o -3 -5 2 294.11 285.83 9.16 o -2 -5 2 293.13 270.11 7.96 o -1 -5 2 50.98 40.67 2.38 o 0 -5 2 389.28 442.28 12.30 o 1 -5 2 86.97 89.49 5.04 o 2 -5 2 0.42 0.08 1.22 o 3 -5 2 66.66 60.79 2.25 o 4 -5 2 19.15 18.06 1.88 o 5 -5 2 165.44 164.37 11.09 o -5 -4 2 32.98 33.26 3.29 o -4 -4 2 103.52 97.66 6.75 o -3 -4 2 181.83 198.06 10.73 o -2 -4 2 93.50 112.70 6.54 o -1 -4 2 12.52 4.75 0.86 o 0 -4 2 21.30 23.01 3.19 o 1 -4 2 92.44 95.60 3.95 o 2 -4 2 377.72 368.55 8.52 o 3 -4 2 1.16 1.73 1.00 o 4 -4 2 26.61 25.60 2.09 o 5 -4 2 8.92 7.26 1.26 o -5 -3 2 61.70 59.92 4.85 o -4 -3 2 195.46 179.70 10.23 o -3 -3 2 0.56 0.54 0.86 o -2 -3 2 1007.34 1076.03 29.38 o -1 -3 2 2270.88 2294.12 57.85 o 0 -3 2 305.96 307.37 10.51 o 1 -3 2 293.78 268.49 26.61 o 2 -3 2 857.55 931.21 26.82 o 3 -3 2 209.95 228.06 6.54 o 4 -3 2 82.48 79.34 4.09 o 5 -3 2 5.56 7.01 1.31 o -5 -2 2 469.22 492.86 23.65 o -4 -2 2 3.53 1.20 2.24 o -3 -2 2 9.20 11.09 1.47 o -2 -2 2 351.11 414.68 9.44 o -1 -2 2 962.20 863.76 21.02 o 0 -2 2 33.79 25.14 1.95 o 1 -2 2 1321.30 1392.10 36.30 o 2 -2 2 56.59 48.33 2.37 o 3 -2 2 50.10 48.92 2.90 o 4 -2 2 3.21 2.08 1.25 o 5 -2 2 238.70 234.06 14.40 o -5 -1 2 384.88 416.43 20.38 o -4 -1 2 197.42 211.61 8.56 o -3 -1 2 1.37 0.81 1.44 o -2 -1 2 83.49 82.67 4.61 o -1 -1 2 1895.67 1919.00 43.06 o 0 -1 2 144.23 142.54 5.58 o 1 -1 2 2286.69 2223.03 112.54 o 2 -1 2 982.90 1047.41 34.07 o 3 -1 2 9.21 14.21 2.07 o 4 -1 2 4.97 2.12 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