#------------------------------------------------------------------------------ #$Date: 2020-08-26 07:58:58 +0300 (Wed, 26 Aug 2020) $ #$Revision: 255656 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243552.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_2243552 _cell_angle_alpha 90.000 _cell_angle_beta 94.525 _cell_angle_gamma 90.000 _cell_length_a 7.2986 _cell_length_b 5.8504 _cell_length_c 29.7783 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8100 _cod_data_source_file tx2030Isup2.hkl _cod_data_source_block I _shelx_title ' C:\frames\guest\20mec10\work\cu_20mec10_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 1 0 0 4.69 8.57 0.59 o 2 0 0 342.44 298.36 5.68 o 3 0 0 847.78 861.86 15.20 o 4 0 0 28.44 23.60 2.48 o 5 0 0 76.37 81.41 5.03 o 6 0 0 281.72 306.52 6.95 o 7 0 0 3.36 2.85 1.68 o 8 0 0 144.58 149.75 4.28 o 1 1 0 714.21 644.97 15.81 o 2 1 0 6663.04 6392.51 102.06 o 3 1 0 1118.41 1087.64 27.33 o 4 1 0 1899.91 1980.77 32.80 o 5 1 0 47.47 45.73 1.90 o 6 1 0 131.84 147.30 3.05 o 7 1 0 109.85 110.58 2.70 o 8 1 0 41.50 40.31 1.94 o 0 2 0 1074.46 1059.28 14.57 o 1 2 0 730.63 732.94 8.20 o 2 2 0 19.42 27.36 1.61 o 3 2 0 1830.52 2089.11 24.82 o 4 2 0 31.53 33.29 2.34 o 5 2 0 143.72 155.14 2.78 o 6 2 0 0.01 0.20 1.17 o 7 2 0 220.61 225.14 4.24 o 8 2 0 167.47 152.97 2.58 o 1 3 0 244.10 239.55 3.76 o 2 3 0 101.82 110.07 2.17 o 3 3 0 456.00 512.10 9.40 o 4 3 0 38.25 40.78 1.52 o 5 3 0 4.79 4.17 1.08 o 6 3 0 361.82 348.35 4.34 o 7 3 0 22.25 19.66 1.25 o 8 3 0 41.24 31.62 2.07 o 0 4 0 650.99 711.05 11.06 o 1 4 0 64.35 63.54 1.66 o 2 4 0 2.13 1.98 1.15 o 3 4 0 97.95 107.48 3.26 o 4 4 0 128.31 130.88 2.53 o 5 4 0 203.28 212.16 3.48 o 6 4 0 231.98 221.35 4.51 o 7 4 0 196.79 180.84 3.51 o 1 5 0 112.78 114.28 3.46 o 2 5 0 14.15 15.49 1.46 o 3 5 0 494.29 445.88 6.40 o 4 5 0 36.34 34.88 1.94 o 5 5 0 39.90 41.15 1.57 o 6 5 0 0.44 0.30 1.32 o 0 6 0 25.58 24.33 2.36 o 1 6 0 7.68 9.36 1.42 o 2 6 0 49.27 44.60 1.80 o 3 6 0 18.30 15.24 1.16 o 4 6 0 40.51 35.63 1.59 o 1 7 0 8.94 10.36 1.16 o 2 7 0 4.33 5.51 1.06 o -8 1 1 1.99 4.28 1.37 o -7 1 1 12.48 11.65 2.34 o -6 1 1 266.93 282.71 4.22 o -5 1 1 43.52 41.07 2.14 o -4 1 1 127.26 122.86 3.80 o -3 1 1 1216.81 1335.62 31.62 o -2 1 1 15432.72 14770.93 233.49 o -1 1 1 388.21 385.15 6.75 o 0 1 1 2323.17 2122.83 21.49 o 1 1 1 6788.29 6227.91 80.55 o 2 1 1 3656.62 3631.25 73.96 o 3 1 1 765.25 750.29 14.59 o 4 1 1 1536.49 1615.70 27.16 o 5 1 1 6.11 5.95 1.23 o 6 1 1 48.33 47.89 2.18 o 7 1 1 4.09 1.98 1.16 o 8 1 1 4.30 3.28 1.12 o -8 2 1 4.21 1.78 0.77 o -7 2 1 53.18 56.53 2.82 o -6 2 1 918.31 903.89 12.91 o -5 2 1 56.85 64.38 1.97 o -4 2 1 87.98 79.53 2.58 o -3 2 1 54.79 61.09 2.18 o -2 2 1 1091.14 1182.24 18.87 o -1 2 1 299.19 335.41 4.15 o 0 2 1 3524.52 3343.89 34.09 o 1 2 1 33.00 45.47 1.26 o 2 2 1 63.08 62.47 2.18 o 3 2 1 499.74 519.92 6.51 o 4 2 1 813.60 801.88 13.33 o 5 2 1 353.29 378.38 4.71 o 6 2 1 8.25 8.04 1.29 o 7 2 1 0.67 2.82 1.11 o 8 2 1 57.81 58.54 1.70 o -8 3 1 212.66 207.14 5.61 o -7 3 1 227.22 224.46 3.74 o -6 3 1 131.81 130.93 2.45 o -5 3 1 0.27 2.23 1.06 o -4 3 1 8.30 7.36 1.06 o -3 3 1 234.42 267.50 3.60 o -2 3 1 162.73 158.47 3.08 o -1 3 1 207.57 226.17 3.19 o 0 3 1 25.14 26.52 2.40 o 1 3 1 1346.70 1543.42 16.77 o 2 3 1 61.44 53.82 1.64 o 3 3 1 10.78 11.57 1.58 o 4 3 1 25.54 26.42 1.35 o 5 3 1 127.32 135.65 2.83 o 6 3 1 52.46 50.67 2.17 o 7 3 1 19.45 17.11 1.24 o 8 3 1 79.20 78.74 2.96 o -7 4 1 0.79 1.66 1.30 o -6 4 1 33.34 30.21 1.87 o -5 4 1 16.05 11.11 1.21 o -4 4 1 2.96 2.10 1.75 o -3 4 1 11.65 17.95 1.62 o -2 4 1 94.04 88.62 3.21 o -1 4 1 25.29 31.52 1.46 o 0 4 1 6.32 7.36 1.09 o 1 4 1 0.45 0.54 0.80 o 2 4 1 68.18 83.65 2.56 o 3 4 1 0.60 0.24 1.07 o 4 4 1 46.29 40.21 1.58 o 5 4 1 30.34 32.15 1.56 o 6 4 1 6.44 4.97 1.14 o 7 4 1 2.57 0.02 0.96 o -6 5 1 0.68 0.40 0.91 o -5 5 1 0.05 2.25 1.18 o -4 5 1 86.00 87.90 2.63 o -3 5 1 57.63 56.21 3.64 o -2 5 1 13.04 7.07 1.36 o -1 5 1 1.27 1.63 1.32 o 0 5 1 1.03 2.04 0.88 o 1 5 1 20.72 16.12 2.16 o 2 5 1 74.34 79.44 2.63 o 3 5 1 2.67 2.25 1.23 o 4 5 1 91.95 84.95 2.70 o 5 5 1 205.99 199.19 3.22 o 6 5 1 3.10 3.50 1.00 o -5 6 1 50.51 54.82 2.51 o -4 6 1 4.05 3.58 1.16 o -3 6 1 65.46 59.59 2.03 o -2 6 1 108.04 108.50 2.45 o -1 6 1 124.82 116.44 3.20 o 0 6 1 209.90 224.15 4.04 o 1 6 1 223.17 221.19 4.46 o 2 6 1 32.49 29.82 1.81 o 3 6 1 3.11 1.83 0.91 o 4 6 1 45.76 45.62 2.43 o -2 7 1 17.96 23.48 1.67 o -1 7 1 14.14 14.01 1.29 o 0 7 1 5.97 6.50 1.30 o 1 7 1 38.14 33.38 4.51 o 2 7 1 73.60 83.75 2.48 o -9 0 2 5.42 3.10 1.48 o -8 0 2 712.05 722.30 13.16 o -7 0 2 0.06 0.02 1.63 o -6 0 2 303.14 298.60 7.59 o -5 0 2 239.95 275.89 7.03 o -4 0 2 1401.75 1345.97 22.98 o -3 0 2 109.84 112.09 3.40 o -1 0 2 136.85 135.04 3.84 o 0 0 2 1515.94 1356.60 30.29 o 1 0 2 231.29 209.53 3.66 o 2 0 2 3986.35 3863.46 122.88 o 3 0 2 353.26 338.87 10.05 o 4 0 2 1014.19 1059.08 27.40 o 5 0 2 149.14 159.25 4.26 o 6 0 2 58.15 58.27 3.58 o 7 0 2 103.52 105.93 6.21 o 8 0 2 1.21 0.22 1.46 o -8 1 2 51.39 46.68 2.16 o -7 1 2 1.44 0.77 1.64 o -6 1 2 427.09 427.70 5.46 o -5 1 2 279.52 266.67 3.99 o -4 1 2 4294.33 4299.33 69.10 o -3 1 2 164.88 168.26 10.12 o -2 1 2 10102.65 9523.61 123.32 o -1 1 2 5272.38 4966.22 81.77 o 0 1 2 235.09 238.75 4.09 o 1 1 2 629.44 645.07 7.78 o 2 1 2 2811.48 2749.72 36.49 o 3 1 2 613.36 628.99 9.88 o 4 1 2 482.48 512.62 9.86 o 5 1 2 80.44 81.53 2.24 o 6 1 2 556.67 556.90 11.45 o 7 1 2 72.23 69.39 2.23 o 8 1 2 54.65 53.48 2.11 o -8 2 2 3.48 2.64 0.76 o -7 2 2 633.78 642.08 9.95 o -6 2 2 0.61 0.79 1.32 o -5 2 2 1874.90 1973.75 16.83 o -4 2 2 208.46 195.16 3.90 o -3 2 2 3.50 4.04 1.05 o -2 2 2 202.18 185.80 3.82 o -1 2 2 97.24 114.45 1.80 o 0 2 2 563.08 548.22 8.47 o 1 2 2 278.90 319.49 4.09 o 2 2 2 92.66 93.44 3.41 o 3 2 2 253.57 255.74 3.90 o 4 2 2 93.67 93.57 3.41 o 5 2 2 1381.99 1436.71 25.34 o 6 2 2 367.92 361.47 5.33 o 7 2 2 2.91 2.22 1.09 o 8 2 2 0.01 1.74 0.80 o -8 3 2 649.67 560.52 19.65 o -7 3 2 81.76 71.64 2.06 o -6 3 2 44.44 45.80 2.22 o -5 3 2 58.92 57.01 1.74 o -4 3 2 45.11 40.06 1.71 o -3 3 2 360.79 363.02 5.40 o -2 3 2 38.24 44.58 1.53 o -1 3 2 21.21 21.25 1.40 o 0 3 2 48.34 55.40 1.88 o 1 3 2 1441.22 1619.02 17.45 o 2 3 2 114.38 97.39 2.07 o 3 3 2 37.75 39.23 1.75 o 4 3 2 0.44 0.88 1.19 o 5 3 2 83.87 81.19 2.31 o 6 3 2 108.37 109.65 2.57 o 7 3 2 112.82 98.87 3.53 o 8 3 2 145.30 129.41 3.55 o -7 4 2 206.10 206.01 4.54 o -6 4 2 4.70 4.65 1.19 o -5 4 2 48.98 50.49 1.91 o -4 4 2 67.32 57.32 1.93 o -3 4 2 4.97 10.32 1.08 o -2 4 2 382.76 384.94 5.33 o -1 4 2 95.95 94.46 1.81 o 0 4 2 14.44 10.90 1.10 o 1 4 2 0.60 1.06 0.85 o 2 4 2 106.49 119.68 3.14 o 3 4 2 285.62 318.01 4.54 o 4 4 2 316.47 295.40 3.87 o 5 4 2 186.94 171.43 3.27 o 6 4 2 0.05 0.86 1.54 o 7 4 2 312.05 289.68 4.83 o -6 5 2 50.34 53.11 2.04 o -5 5 2 488.86 462.52 5.90 o -4 5 2 19.74 15.16 1.50 o -3 5 2 216.27 218.41 4.06 o -2 5 2 13.48 10.98 1.31 o -1 5 2 7.00 6.72 1.24 o 0 5 2 38.83 33.73 1.91 o 1 5 2 158.66 141.92 3.04 o 2 5 2 16.11 14.83 1.80 o 3 5 2 300.97 302.51 8.34 o 4 5 2 14.84 10.12 1.09 o 5 5 2 41.63 34.77 1.61 o 6 5 2 48.31 55.26 1.95 o -5 6 2 6.90 7.68 1.33 o -4 6 2 11.38 10.99 1.36 o -3 6 2 3.39 5.14 1.58 o -2 6 2 0.65 1.31 1.13 o -1 6 2 81.49 79.42 2.75 o 0 6 2 145.63 139.38 3.12 o 1 6 2 8.18 10.21 1.11 o 2 6 2 65.36 59.43 2.59 o 3 6 2 27.00 30.99 1.71 o 4 6 2 65.61 60.08 1.92 o -2 7 2 26.09 29.58 2.59 o -1 7 2 1.35 0.50 2.07 o 0 7 2 1.08 2.57 2.07 o 1 7 2 34.50 27.17 1.73 o 2 7 2 8.12 10.27 1.17 o -8 1 3 0.01 -1.08 1.08 o -7 1 3 71.67 75.33 2.18 o -6 1 3 31.19 37.72 1.78 o -5 1 3 22.14 19.79 1.44 o -4 1 3 6962.36 7385.34 166.66 o -3 1 3 520.37 512.06 14.84 o -2 1 3 225.57 231.21 4.25 o -1 1 3 5456.00 5195.09 44.01 o 0 1 3 2109.49 1923.47 19.48 o 1 1 3 938.86 917.92 10.82 o 2 1 3 828.85 832.86 12.18 o 3 1 3 114.39 111.48 3.26 o 4 1 3 0.17 2.96 1.28 o 5 1 3 47.96 44.84 2.86 o 6 1 3 0.01 1.64 1.58 o 7 1 3 2.98 1.99 1.11 o 8 1 3 0.18 1.13 1.11 o -8 2 3 227.76 200.46 2.93 o -7 2 3 0.47 2.38 1.30 o -6 2 3 467.12 455.68 6.36 o -5 2 3 2.30 3.44 1.05 o -4 2 3 186.66 170.55 4.25 o -3 2 3 425.99 490.26 7.06 o -2 2 3 207.78 216.61 4.65 o -1 2 3 54.18 71.31 1.49 o 0 2 3 905.72 883.14 13.01 o 1 2 3 794.03 836.11 9.26 o 2 2 3 1.11 -0.21 1.85 o 3 2 3 479.95 539.16 6.80 o 4 2 3 166.73 171.41 3.18 o 5 2 3 13.41 11.13 1.92 o 6 2 3 2.34 2.26 1.23 o 7 2 3 183.43 173.26 3.44 o 8 2 3 72.52 70.06 2.54 o -8 3 3 93.23 83.71 2.20 o -7 3 3 53.52 42.55 1.73 o -6 3 3 38.22 33.41 1.47 o -5 3 3 7.26 10.45 1.23 o -4 3 3 47.98 45.73 1.49 o -3 3 3 283.00 309.72 3.67 o -2 3 3 0.02 -0.11 0.75 o -1 3 3 611.58 727.98 7.19 o 0 3 3 79.84 76.69 2.60 o 1 3 3 429.63 447.91 5.27 o 2 3 3 10.76 21.10 1.47 o 3 3 3 148.37 148.07 2.55 o 4 3 3 1.29 1.69 1.05 o 5 3 3 0.00 1.02 1.06 o 6 3 3 65.23 71.92 2.44 o 7 3 3 2.63 1.46 1.05 o 8 3 3 143.12 130.86 3.01 o -7 4 3 135.23 129.79 3.34 o -6 4 3 17.46 16.24 1.40 o -5 4 3 0.39 -1.17 1.17 o -4 4 3 26.76 26.74 1.71 o -3 4 3 7.01 7.93 1.04 o -2 4 3 76.99 80.83 2.88 o -1 4 3 153.61 165.99 2.65 o 0 4 3 134.64 161.79 2.73 o 1 4 3 7.72 2.75 0.98 o 2 4 3 11.19 14.11 1.60 o 3 4 3 211.72 229.59 4.29 o 4 4 3 299.77 280.67 4.36 o 5 4 3 141.36 150.50 3.84 o 6 4 3 116.57 112.84 2.80 o 7 4 3 44.93 40.01 2.10 o -6 5 3 2.89 2.14 1.04 o -5 5 3 85.50 83.75 1.98 o -4 5 3 0.85 1.66 1.07 o -3 5 3 1.89 4.23 6.14 o -2 5 3 28.10 32.12 1.75 o -1 5 3 97.86 93.59 2.47 o 0 5 3 17.79 13.92 1.17 o 1 5 3 66.97 59.67 2.26 o 2 5 3 118.27 98.67 3.75 o 3 5 3 435.11 432.97 7.67 o 4 5 3 0.00 -0.80 0.97 o 5 5 3 343.25 332.47 6.73 o 6 5 3 51.95 51.17 2.73 o -4 6 3 5.02 7.20 2.05 o -3 6 3 75.35 68.79 2.10 o -2 6 3 35.31 32.33 1.96 o -1 6 3 198.99 208.39 4.29 o 0 6 3 19.84 21.80 1.52 o 1 6 3 28.02 27.70 1.62 o 2 6 3 213.09 210.91 3.71 o 3 6 3 1.63 10.05 2.81 o 4 6 3 12.53 9.86 0.98 o -2 7 3 182.68 204.43 4.25 o -1 7 3 50.25 55.71 2.96 o 0 7 3 2.67 3.56 1.24 o 1 7 3 9.92 10.43 1.43 o 2 7 3 1.23 -0.58 1.03 o -9 0 4 4.04 3.99 1.63 o -8 0 4 11.64 11.07 1.81 o -7 0 4 1.53 2.71 1.65 o -6 0 4 2749.18 2795.19 37.31 o -5 0 4 44.58 51.57 5.91 o -4 0 4 1569.49 1676.87 23.14 o -3 0 4 10.23 13.40 1.51 o -2 0 4 11464.16 10045.05 225.90 o -1 0 4 61.53 78.00 2.36 o 0 0 4 5723.11 4887.35 77.10 o 1 0 4 0.91 3.33 1.18 o 2 0 4 5716.80 5633.27 94.52 o 3 0 4 1887.34 1784.10 45.73 o 4 0 4 38.85 42.17 8.02 o 5 0 4 8.95 13.72 1.74 o 6 0 4 0.17 -0.48 1.61 o 7 0 4 1.40 2.58 1.43 o 8 0 4 4.97 3.77 2.07 o -8 1 4 83.41 75.50 2.34 o -7 1 4 15.67 15.84 1.48 o -6 1 4 727.19 766.97 8.49 o -5 1 4 0.87 0.16 1.52 o -4 1 4 1972.47 2002.12 33.17 o -3 1 4 1394.62 1485.27 21.38 o -2 1 4 22.56 20.23 1.14 o -1 1 4 47.63 56.22 0.95 o 0 1 4 123.83 116.23 1.58 o 1 1 4 6345.79 6177.63 80.48 o 2 1 4 129.36 137.32 2.53 o 3 1 4 157.09 146.58 3.73 o 4 1 4 1117.10 1056.59 13.02 o 5 1 4 302.79 295.83 4.16 o 6 1 4 52.80 54.31 2.86 o 7 1 4 19.89 21.02 1.51 o 8 1 4 13.74 13.40 1.27 o -8 2 4 7.79 9.06 0.84 o -7 2 4 523.39 531.42 7.33 o -6 2 4 31.26 29.40 1.91 o -5 2 4 606.31 626.20 6.31 o -4 2 4 80.90 88.46 3.07 o -3 2 4 2618.41 2777.98 32.53 o -2 2 4 87.62 88.96 2.90 o -1 2 4 0.00 0.97 0.50 o 0 2 4 1242.50 1275.98 17.91 o 1 2 4 13.20 11.95 1.11 o 2 2 4 427.75 421.78 6.73 o 3 2 4 1872.52 1954.76 23.63 o 4 2 4 107.78 109.92 2.67 o 5 2 4 2.75 2.14 1.02 o 6 2 4 1.68 2.36 1.18 o 7 2 4 7.39 10.31 1.20 o 8 2 4 6.89 10.43 0.91 o -8 3 4 113.91 103.48 2.39 o -7 3 4 3.72 2.26 1.09 o -6 3 4 160.39 155.67 2.88 o -5 3 4 54.43 61.92 1.76 o -4 3 4 0.01 -0.19 0.92 o -3 3 4 1.49 2.09 1.27 o -2 3 4 33.70 23.26 1.13 o -1 3 4 2445.13 2692.69 26.00 o 0 3 4 52.25 41.82 2.04 o 1 3 4 277.01 281.73 3.75 o 2 3 4 166.74 168.88 4.02 o 3 3 4 8.97 10.77 1.26 o 4 3 4 32.43 26.45 1.58 o 5 3 4 76.05 79.95 2.23 o 6 3 4 64.33 60.94 2.16 o 7 3 4 45.85 45.83 1.79 o 8 3 4 123.95 109.14 2.77 o -7 4 4 25.56 23.47 1.60 o -6 4 4 202.21 193.50 3.63 o -5 4 4 0.96 0.49 0.93 o -4 4 4 155.32 146.62 2.82 o -3 4 4 0.16 1.68 1.64 o -2 4 4 69.64 68.33 2.00 o -1 4 4 0.02 0.32 0.89 o 0 4 4 6.43 2.20 0.96 o 1 4 4 440.80 480.75 5.73 o 2 4 4 114.73 104.77 2.35 o 3 4 4 239.36 225.43 4.14 o 4 4 4 0.04 0.17 1.09 o 5 4 4 587.77 584.16 7.49 o 6 4 4 70.30 67.48 2.43 o 7 4 4 2.30 3.31 1.11 o -6 5 4 2.73 2.36 1.48 o -5 5 4 277.47 273.71 3.92 o -4 5 4 14.63 12.41 1.30 o -3 5 4 19.75 18.02 2.12 o -2 5 4 0.49 0.15 1.64 o -1 5 4 145.69 141.84 3.14 o 0 5 4 115.18 107.88 2.32 o 1 5 4 177.73 168.04 3.45 o 2 5 4 87.30 65.70 2.63 o 3 5 4 118.75 127.84 2.60 o 4 5 4 13.72 15.98 1.39 o 5 5 4 6.15 6.62 1.23 o 6 5 4 18.96 15.41 1.45 o -4 6 4 6.54 5.40 1.48 o -3 6 4 40.76 36.02 1.89 o -2 6 4 267.61 248.98 4.69 o -1 6 4 60.19 59.10 2.43 o 0 6 4 3.36 2.03 1.89 o 1 6 4 27.87 28.65 1.49 o 2 6 4 253.68 242.94 3.94 o 3 6 4 172.82 158.63 2.92 o 4 6 4 81.00 97.14 2.39 o -2 7 4 9.10 8.87 1.33 o -1 7 4 1.49 5.26 1.28 o 0 7 4 1.95 1.22 1.20 o 1 7 4 1.27 2.79 1.43 o -8 1 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