#------------------------------------------------------------------------------ #$Date: 2025-06-26 05:23:46 +0300 (Thu, 26 Jun 2025) $ #$Revision: 300207 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312869.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_2312869 _cell_angle_alpha 99.893 _cell_angle_beta 98.217 _cell_angle_gamma 99.634 _cell_length_a 4.9279 _cell_length_b 11.5581 _cell_length_c 12.6761 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7897 _cod_data_source_file jx30943sup5.hkl _cod_data_source_block 3 _shelx_title ' ez_wt92_100cu_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.68 _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 2317.41 2189.78 28.85 o 2 0 0 1178.57 1163.63 6.03 o 3 0 0 1646.70 1613.92 14.09 o 4 0 0 53.04 47.48 0.68 o 5 0 0 1.18 2.36 0.20 o -6 1 0 110.21 103.61 9.94 o -5 1 0 51.01 49.52 0.92 o -4 1 0 208.02 206.36 1.56 o -3 1 0 1226.68 1228.69 8.97 o -2 1 0 96.34 99.50 1.39 o -1 1 0 3.39 3.40 0.48 o 0 1 0 28.97 27.92 0.75 o 1 1 0 61.71 57.86 1.82 o 2 1 0 8.97 4.19 0.27 o 3 1 0 554.50 531.06 6.25 o 4 1 0 9.84 10.01 0.38 o 5 1 0 98.03 95.84 1.77 o -6 2 0 1.08 1.20 0.16 o -5 2 0 7.21 7.35 0.30 o -4 2 0 293.98 301.33 2.55 o -3 2 0 126.82 124.99 1.73 o -2 2 0 0.61 0.75 0.27 o -1 2 0 4288.84 4161.32 26.85 o 0 2 0 2582.07 2820.05 195.17 o 1 2 0 2460.49 2355.49 42.69 o 2 2 0 223.80 227.21 1.89 o 3 2 0 31.68 36.15 0.60 o 4 2 0 15.19 15.26 0.46 o 5 2 0 3.69 3.54 0.26 o -6 3 0 67.68 66.61 4.78 o -5 3 0 55.53 57.13 0.72 o -4 3 0 8.38 8.46 0.36 o -3 3 0 1534.22 1500.60 17.06 o -2 3 0 1276.80 1161.75 9.35 o -1 3 0 110.21 101.63 1.36 o 0 3 0 786.50 765.48 18.31 o 1 3 0 593.54 552.39 6.54 o 2 3 0 287.41 304.09 3.68 o 3 3 0 253.04 243.37 4.53 o 4 3 0 436.56 429.88 10.82 o 5 3 0 3.06 2.35 0.22 o -6 4 0 174.74 174.96 11.43 o -5 4 0 189.42 195.77 1.72 o -4 4 0 105.16 113.63 1.13 o -3 4 0 857.67 827.32 10.97 o -2 4 0 588.40 531.44 3.56 o -1 4 0 61.51 70.01 1.71 o 0 4 0 6560.32 6548.54 46.74 o 1 4 0 1401.74 1158.18 45.97 o 2 4 0 188.90 195.17 2.67 o 3 4 0 594.89 622.01 12.27 o 4 4 0 155.83 129.30 15.54 o 5 4 0 0.58 0.77 0.26 o -6 5 0 89.93 87.19 9.64 o -5 5 0 175.51 180.87 1.44 o -4 5 0 43.03 47.65 0.65 o -3 5 0 1941.05 1889.42 13.90 o -2 5 0 702.35 729.59 8.74 o -1 5 0 133.76 118.12 1.69 o 0 5 0 2255.52 2238.63 15.28 o 1 5 0 157.71 113.53 7.11 o 2 5 0 14.60 12.68 2.03 o 3 5 0 362.26 355.75 2.98 o 4 5 0 383.07 395.01 5.43 o 5 5 0 0.78 1.09 0.18 o -5 6 0 113.37 131.90 1.54 o -4 6 0 254.64 257.20 2.09 o -3 6 0 0.06 0.52 0.15 o -2 6 0 140.68 127.45 1.63 o -1 6 0 76.02 55.62 1.02 o 0 6 0 237.23 247.50 2.29 o 1 6 0 460.57 475.75 5.45 o 2 6 0 218.99 199.13 8.33 o 3 6 0 4.54 4.78 0.28 o 4 6 0 56.93 62.16 0.99 o 5 6 0 1.07 0.58 0.19 o -5 7 0 1.28 2.36 0.19 o -4 7 0 273.33 258.50 4.33 o -3 7 0 656.49 615.55 7.47 o -2 7 0 571.85 552.68 4.25 o -1 7 0 123.22 127.56 1.48 o 0 7 0 1572.46 1579.52 22.75 o 1 7 0 235.21 216.98 1.45 o 2 7 0 24.02 25.25 0.46 o 3 7 0 75.59 84.78 1.26 o 4 7 0 444.23 470.74 8.28 o -5 8 0 183.25 182.31 2.84 o -4 8 0 66.52 73.51 1.75 o -3 8 0 1542.35 1509.45 11.10 o -2 8 0 802.30 742.70 3.99 o -1 8 0 244.98 244.55 1.59 o 0 8 0 162.45 142.77 1.42 o 1 8 0 752.45 702.78 8.66 o 2 8 0 116.47 111.65 1.19 o 3 8 0 49.27 51.64 0.89 o 4 8 0 27.16 30.24 0.97 o -5 9 0 290.65 282.18 7.47 o -4 9 0 4.18 3.77 0.26 o -3 9 0 0.98 1.05 0.22 o -2 9 0 213.19 212.41 2.90 o -1 9 0 0.36 0.15 0.19 o 0 9 0 75.89 69.04 0.77 o 1 9 0 60.17 65.11 1.05 o 2 9 0 18.15 17.87 0.55 o 3 9 0 225.82 231.31 6.25 o -5 10 0 2.41 1.77 0.23 o -4 10 0 1.36 1.72 0.18 o -3 10 0 10.28 13.74 0.41 o -2 10 0 11.33 9.97 0.40 o -1 10 0 25.01 23.12 0.56 o 0 10 0 4.05 4.00 0.27 o 1 10 0 1.80 2.37 0.33 o 2 10 0 4.30 5.04 0.35 o 3 10 0 41.09 43.28 1.00 o -4 11 0 54.08 54.89 0.83 o -3 11 0 57.22 59.54 0.98 o -2 11 0 206.35 209.59 1.76 o -1 11 0 267.72 248.17 4.26 o 0 11 0 3.88 4.00 0.32 o 1 11 0 206.26 220.63 2.89 o 2 11 0 56.15 61.25 1.34 o -4 12 0 153.12 139.87 1.67 o -3 12 0 178.90 187.17 5.74 o -2 12 0 333.50 320.74 4.46 o -1 12 0 50.00 51.58 1.00 o 0 12 0 34.77 36.35 0.97 o 1 12 0 271.87 286.48 2.62 o 2 12 0 63.40 58.19 2.37 o -3 13 0 30.97 33.86 0.94 o -2 13 0 32.55 30.63 0.70 o -1 13 0 65.37 71.37 1.14 o 0 13 0 12.22 12.15 0.58 o 1 13 0 21.69 19.50 0.61 o -2 14 0 2.48 1.80 0.41 o -1 14 0 0.06 0.02 0.15 o 0 14 0 0.72 0.28 0.24 o 0 -14 1 13.48 11.18 0.64 o 1 -14 1 7.22 5.37 0.54 o 2 -14 1 51.97 33.98 21.69 o -1 -13 1 237.33 237.54 3.44 o 0 -13 1 0.82 0.66 0.26 o 1 -13 1 127.48 134.97 1.64 o 2 -13 1 97.66 91.13 2.61 o 3 -13 1 5.64 7.01 0.30 o -2 -12 1 88.25 92.05 1.36 o -1 -12 1 67.71 77.08 1.29 o 0 -12 1 4.78 4.33 0.37 o 1 -12 1 1.49 1.94 0.27 o 2 -12 1 219.99 234.80 3.64 o 3 -12 1 45.65 46.49 0.95 o 4 -12 1 242.17 253.49 5.30 o -3 -11 1 13.08 10.43 0.76 o -2 -11 1 125.16 132.08 1.50 o -1 -11 1 128.26 129.99 1.69 o 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355.11 343.63 3.63 o 0 -7 1 162.80 167.33 1.41 o 1 -7 1 746.07 770.46 4.93 o 2 -7 1 446.10 425.98 4.59 o 3 -7 1 185.10 174.46 1.41 o 4 -7 1 177.49 168.14 1.70 o 5 -7 1 53.87 52.77 1.09 o -5 -6 1 5.22 3.43 0.47 o -4 -6 1 64.42 66.47 0.85 o -3 -6 1 251.35 268.59 2.96 o -2 -6 1 158.83 137.69 8.58 o -1 -6 1 43.25 40.69 0.60 o 0 -6 1 158.94 142.51 0.84 o 1 -6 1 2170.21 2294.74 25.12 o 2 -6 1 4.44 4.16 0.29 o 3 -6 1 14.08 16.70 0.43 o 4 -6 1 139.92 137.38 1.60 o 5 -6 1 35.24 30.79 0.60 o -5 -5 1 63.34 63.18 1.66 o -4 -5 1 164.05 171.20 3.14 o -3 -5 1 84.35 67.08 5.88 o -2 -5 1 1.76 1.11 0.21 o -1 -5 1 45.11 56.29 0.96 o 0 -5 1 455.64 452.82 3.18 o 1 -5 1 719.35 670.11 9.70 o 2 -5 1 375.76 360.69 5.23 o 3 -5 1 1.83 1.11 0.19 o 4 -5 1 77.76 77.89 0.83 o 5 -5 1 139.93 139.97 1.99 o 6 -5 1 21.37 19.56 0.63 o -5 -4 1 0.00 0.30 0.17 o -4 -4 1 123.45 140.50 1.61 o -3 -4 1 383.07 392.32 5.77 o -2 -4 1 41.64 52.87 1.14 o -1 -4 1 631.37 629.55 6.78 o 0 -4 1 44.60 63.27 1.56 o 1 -4 1 93.66 103.27 1.49 o 2 -4 1 25.26 22.34 0.52 o 3 -4 1 332.62 330.07 4.11 o 4 -4 1 76.07 74.06 0.96 o 5 -4 1 268.15 289.28 3.92 o 6 -4 1 115.41 109.79 11.42 o -5 -3 1 78.53 66.53 11.75 o -4 -3 1 40.95 42.75 0.81 o -3 -3 1 233.23 254.87 2.50 o -2 -3 1 1208.40 1231.72 20.45 o -1 -3 1 9.34 15.03 0.41 o 0 -3 1 1003.09 949.49 7.00 o 1 -3 1 2052.19 2093.79 12.13 o 2 -3 1 56.09 48.97 1.02 o 3 -3 1 208.10 205.66 2.21 o 4 -3 1 701.80 693.86 5.29 o 5 -3 1 68.80 73.90 1.18 o 6 -3 1 110.01 99.82 9.92 o -5 -2 1 40.20 39.26 0.81 o -4 -2 1 12.10 8.76 0.33 o -3 -2 1 81.01 71.19 1.15 o -2 -2 1 28.70 20.49 0.63 o -1 -2 1 16.28 20.53 0.48 o 0 -2 1 85.79 76.44 1.39 o 1 -2 1 437.74 435.38 6.59 o 2 -2 1 55.86 52.14 1.16 o 3 -2 1 27.44 23.70 0.59 o 4 -2 1 110.28 109.96 1.19 o 5 -2 1 24.99 27.25 0.50 o 6 -2 1 6.57 7.12 0.67 o -5 -1 1 32.84 34.75 0.56 o -4 -1 1 63.24 65.26 0.91 o -3 -1 1 0.26 1.96 0.22 o -2 -1 1 250.10 229.22 3.40 o -1 -1 1 175.10 157.94 1.66 o 0 -1 1 112.32 84.03 18.48 o 1 -1 1 5064.77 5136.23 97.51 o 2 -1 1 155.92 134.49 1.50 o 3 -1 1 216.61 221.17 1.86 o 4 -1 1 0.91 2.03 0.22 o 5 -1 1 87.79 91.36 2.61 o 6 -1 1 5.33 7.00 2.26 o -6 0 1 26.82 27.40 0.94 o -5 0 1 139.91 145.34 2.92 o -4 0 1 107.69 114.07 1.17 o -3 0 1 110.32 105.46 1.13 o -2 0 1 0.93 0.72 0.25 o -1 0 1 485.78 495.73 14.50 o 0 0 1 644.40 595.35 17.38 o 1 0 1 813.83 754.01 5.19 o 2 0 1 627.38 636.58 5.11 o 3 0 1 66.12 74.85 1.47 o 4 0 1 33.70 34.47 0.57 o 5 0 1 6.66 5.08 0.23 o -6 1 1 94.78 94.16 23.60 o -5 1 1 116.64 122.23 2.30 o -4 1 1 15.48 16.28 0.36 o -3 1 1 14.64 10.55 0.36 o -2 1 1 678.02 589.62 4.73 o -1 1 1 111.03 122.00 2.13 o 0 1 1 98.81 80.31 0.82 o 1 1 1 21513.73 24291.69 820.08 o 2 1 1 588.24 562.14 4.54 o 3 1 1 94.18 100.79 1.30 o 4 1 1 729.93 802.95 17.35 o 5 1 1 17.48 20.03 0.55 o -6 2 1 88.63 101.89 6.50 o -5 2 1 312.39 332.32 2.12 o -4 2 1 19.50 15.63 0.39 o -3 2 1 68.36 58.02 1.07 o -2 2 1 4733.73 4686.14 21.12 o -1 2 1 4805.03 4466.29 100.96 o 0 2 1 3277.38 3277.36 46.61 o 1 2 1 3068.55 2896.44 15.10 o 2 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4 5 1 123.19 128.89 2.23 o 5 5 1 152.60 161.90 1.86 o -6 6 1 30.12 30.14 0.82 o -5 6 1 125.58 142.79 1.32 o -4 6 1 1.15 1.05 0.16 o -3 6 1 18.15 13.82 0.37 o -2 6 1 1949.32 1935.31 38.61 o -1 6 1 2265.34 2199.25 9.56 o 0 6 1 162.63 175.17 1.78 o 1 6 1 2380.04 2376.86 32.01 o 2 6 1 177.68 178.52 2.23 o 3 6 1 31.85 35.13 0.68 o 4 6 1 78.71 91.00 1.55 o -5 7 1 16.92 18.30 0.40 o -4 7 1 0.90 0.80 0.16 o -3 7 1 30.18 26.03 0.51 o -2 7 1 309.97 287.72 2.02 o -1 7 1 24.87 21.29 0.81 o 0 7 1 9.08 15.30 0.55 o 1 7 1 15.71 21.75 0.46 o 2 7 1 2.31 4.24 0.31 o 3 7 1 0.09 0.09 0.20 o 4 7 1 4.52 3.37 0.30 o -5 8 1 31.99 31.11 0.72 o -4 8 1 5.75 5.25 0.31 o -3 8 1 204.21 187.54 3.20 o -2 8 1 213.89 203.04 1.77 o -1 8 1 580.66 559.88 3.83 o 0 8 1 970.49 995.52 8.73 o 1 8 1 127.79 123.85 1.57 o 2 8 1 254.49 255.49 1.99 o 3 8 1 20.15 23.16 0.58 o 4 8 1 9.18 11.67 0.61 o -5 9 1 246.26 275.82 8.17 o -4 9 1 351.86 372.02 3.72 o -3 9 1 78.58 77.67 1.16 o -2 9 1 1993.55 1939.79 26.25 o -1 9 1 1187.20 1148.12 5.92 o 0 9 1 62.86 55.69 0.82 o 1 9 1 325.54 328.83 6.22 o 2 9 1 383.24 392.61 4.06 o 3 9 1 96.57 95.18 3.85 o -5 10 1 184.78 194.64 31.72 o -4 10 1 380.51 382.70 5.50 o -3 10 1 3.39 1.64 0.19 o -2 10 1 19.79 21.56 0.51 o -1 10 1 207.76 203.02 2.33 o 0 10 1 113.33 104.04 1.35 o 1 10 1 39.98 42.11 0.99 o 2 10 1 75.10 73.00 2.58 o 3 10 1 1.07 1.03 0.38 o -4 11 1 1.66 1.60 0.17 o -3 11 1 27.62 26.82 0.50 o -2 11 1 76.33 76.06 0.86 o -1 11 1 9.04 7.73 0.34 o 0 11 1 141.37 142.79 1.64 o 1 11 1 42.57 40.07 0.89 o 2 11 1 31.78 30.81 0.67 o -4 12 1 126.54 134.74 1.67 o -3 12 1 15.60 20.80 0.77 o -2 12 1 73.13 77.05 0.97 o -1 12 1 93.15 98.91 6.41 o 0 12 1 128.48 131.53 2.26 o 1 12 1 1.38 1.50 0.27 o 2 12 1 95.45 97.00 1.78 o -3 13 1 339.73 288.13 19.17 o -2 13 1 145.83 152.15 10.88 o -1 13 1 473.31 515.65 4.11 o 0 13 1 54.77 53.90 0.94 o 1 13 1 31.94 26.71 0.69 o -2 14 1 3.34 3.16 0.41 o -1 14 1 91.76 77.87 1.52 o 0 -14 2 129.24 135.80 2.31 o 1 -14 2 43.23 35.77 1.00 o 2 -14 2 309.97 300.61 11.01 o -1 -13 2 84.97 90.38 2.46 o 0 -13 2 220.04 206.71 3.31 o 1 -13 2 10.55 11.32 0.44 o 2 -13 2 25.49 28.22 0.66 o 3 -13 2 63.98 62.25 2.52 o -2 -12 2 11.02 12.55 0.51 o -1 -12 2 41.89 43.78 1.42 o 0 -12 2 570.58 561.23 12.63 o 1 -12 2 55.97 58.30 0.95 o 2 -12 2 149.81 147.03 1.66 o 3 -12 2 136.55 123.51 3.55 o 4 -12 2 10.64 12.79 0.54 o -3 -11 2 204.23 80.19 8.42 o -2 -11 2 19.66 20.54 0.62 o -1 -11 2 125.60 129.95 1.47 o 0 -11 2 594.50 575.22 8.06 o 1 -11 2 133.46 137.19 2.85 o 2 -11 2 25.78 28.82 0.69 o 3 -11 2 378.16 393.22 8.55 o 4 -11 2 145.41 161.59 12.58 o -3 -10 2 494.82 491.91 11.07 o -2 -10 2 1.77 1.58 0.32 o -1 -10 2 622.60 646.73 7.48 o 0 -10 2 356.56 363.31 4.01 o 1 -10 2 70.33 66.83 0.89 o 2 -10 2 688.92 684.82 6.35 o 3 -10 2 326.20 350.23 2.51 o 4 -10 2 45.75 48.93 1.17 o 5 -10 2 39.31 41.63 1.13 o -4 -9 2 55.08 45.78 5.13 o -3 -9 2 2.41 2.83 0.26 o -2 -9 2 22.05 21.89 0.48 o -1 -9 2 16.84 14.92 0.41 o 0 -9 2 43.31 42.03 0.65 o 1 -9 2 2.08 2.03 0.21 o 2 -9 2 180.17 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