#------------------------------------------------------------------------------ #$Date: 2023-07-01 04:50:08 +0300 (Sat, 01 Jul 2023) $ #$Revision: 284741 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022804.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_2022804 _cell_angle_alpha 90.000 _cell_angle_beta 91.096 _cell_angle_gamma 90.000 _cell_length_a 3.7749 _cell_length_b 7.3711 _cell_length_c 14.4524 _exptl_crystal_F_000 180.00 _reflns_d_resolution_high 0.8126 _cod_data_source_file jy2032Isup2.hkl _cod_data_source_block I _shelx_title ' Cu_CW2905C_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 2 -8 0 47.36 45.90 1.29 o 1 -7 0 153.75 141.73 4.46 o 2 -7 0 16.13 16.39 0.31 o 1 -6 0 32.98 31.56 1.03 o 2 -6 0 116.49 112.21 1.60 o 3 -6 0 5.35 5.72 0.13 o 1 -5 0 19.74 19.82 0.62 o 2 -5 0 95.01 102.25 2.46 o 3 -5 0 93.58 94.90 1.34 o 0 -4 0 0.14 1.34 0.18 o 1 -4 0 26.39 24.77 0.53 o 2 -4 0 14.61 18.14 0.42 o 3 -4 0 108.26 106.76 1.53 o 4 -4 0 36.71 37.36 0.77 o 1 -3 0 11.54 11.29 0.29 o 2 -3 0 283.78 286.96 5.78 o 3 -3 0 17.38 16.81 0.33 o 4 -3 0 10.85 9.77 0.29 o 0 -2 0 45.31 41.19 1.17 o 1 -2 0 295.89 277.68 7.63 o 2 -2 0 217.60 220.24 3.93 o 3 -2 0 22.38 25.37 1.48 o 4 -2 0 3.10 3.14 0.26 o 2 -1 0 12.68 12.91 0.94 o 3 -1 0 15.45 14.91 0.59 o 4 -1 0 13.16 12.22 0.59 o 1 0 0 478.60 465.02 18.35 o 2 0 0 0.57 1.04 0.10 o 3 0 0 8.28 9.13 0.42 o 4 0 0 35.59 35.41 1.48 o 2 1 0 13.00 13.14 0.45 o 3 1 0 15.22 14.82 0.49 o 4 1 0 12.97 12.77 0.59 o 0 2 0 45.27 42.32 1.62 o 1 2 0 297.28 277.83 6.98 o 2 2 0 217.56 223.09 3.08 o 3 2 0 22.45 23.05 0.58 o 4 2 0 3.16 3.15 0.17 o 1 3 0 11.86 11.75 0.24 o 2 3 0 283.02 289.31 3.76 o 3 3 0 17.09 16.87 0.29 o 4 3 0 10.86 9.85 0.49 o 1 4 0 26.91 26.18 0.47 o 2 4 0 14.48 17.74 0.30 o 3 4 0 107.56 105.88 1.72 o 4 4 0 36.92 37.48 1.52 o 1 5 0 19.90 21.51 0.40 o 2 5 0 95.47 102.50 1.45 o 3 5 0 93.12 93.89 1.52 o 1 6 0 33.11 33.34 0.92 o 2 6 0 116.54 113.57 1.83 o 3 6 0 5.32 5.53 0.12 o 2 7 0 16.31 16.49 0.65 o -2 -8 1 39.75 40.06 1.13 o 2 -8 1 21.08 20.21 0.70 o -2 -7 1 7.60 7.28 0.17 o -1 -7 1 16.88 17.26 0.81 o 1 -7 1 35.43 32.22 0.97 o 2 -7 1 20.93 21.66 0.39 o -3 -6 1 8.55 8.55 0.15 o -2 -6 1 35.31 34.68 0.52 o -1 -6 1 236.85 222.74 6.34 o 1 -6 1 12.74 13.44 0.49 o 2 -6 1 100.50 99.29 1.42 o 3 -6 1 15.86 16.87 0.29 o -3 -5 1 73.97 78.90 1.12 o -2 -5 1 357.23 369.90 8.41 o -1 -5 1 38.71 43.55 1.16 o 0 -5 1 15.97 18.90 0.93 o 1 -5 1 9.76 8.43 0.28 o 2 -5 1 3.02 2.76 0.16 o 3 -5 1 118.11 124.51 1.72 o -4 -4 1 74.51 68.96 1.58 o -3 -4 1 111.28 115.77 1.77 o -2 -4 1 16.75 18.32 0.43 o -1 -4 1 122.16 129.85 2.65 o 0 -4 1 221.92 234.05 4.12 o 1 -4 1 170.62 182.61 3.31 o 2 -4 1 5.44 5.67 0.20 o 3 -4 1 60.17 60.68 0.91 o 4 -4 1 53.78 51.38 1.04 o -4 -3 1 102.94 103.13 4.10 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293.79 277.80 6.37 o -1 1 1 2282.66 2318.12 89.13 o 0 1 1 266.00 256.45 4.91 o 1 1 1 1242.12 1264.77 24.89 o 2 1 1 663.92 609.40 53.55 o 3 1 1 28.89 29.45 1.56 o 4 1 1 5.42 5.27 0.32 o -4 2 1 45.71 46.16 1.92 o -3 2 1 262.24 252.82 5.84 o -2 2 1 206.79 210.47 2.79 o -1 2 1 121.17 116.99 2.66 o 0 2 1 524.29 525.52 20.37 o 1 2 1 150.16 135.90 2.68 o 2 2 1 244.79 245.38 3.83 o 3 2 1 48.75 49.09 1.24 o 4 2 1 18.57 18.53 0.57 o -4 3 1 102.94 104.50 4.12 o -3 3 1 50.49 48.87 0.76 o -2 3 1 57.64 63.15 0.82 o -1 3 1 61.52 63.38 1.03 o 0 3 1 332.28 335.60 7.58 o 1 3 1 54.50 63.16 1.10 o 2 3 1 42.53 39.96 0.59 o 3 3 1 17.74 16.89 0.30 o 4 3 1 14.65 16.39 0.71 o -4 4 1 74.24 62.10 2.67 o -3 4 1 111.81 115.84 1.87 o -2 4 1 16.90 18.10 0.27 o -1 4 1 122.74 132.57 2.30 o 0 4 1 222.23 234.05 6.47 o 1 4 1 170.99 188.99 3.25 o 2 4 1 5.41 5.59 0.11 o 3 4 1 60.38 62.19 1.01 o 4 4 1 53.86 53.29 2.08 o -3 5 1 73.90 77.04 1.26 o -2 5 1 358.51 367.61 5.87 o -1 5 1 37.92 44.90 0.80 o 0 5 1 15.73 19.57 0.77 o 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o -4 -3 2 11.11 10.30 0.49 o -3 -3 2 87.77 81.68 1.36 o -2 -3 2 18.14 20.11 0.46 o -1 -3 2 277.58 291.61 5.46 o 0 -3 2 28.61 28.31 0.68 o 1 -3 2 197.89 209.91 3.73 o 2 -3 2 27.44 26.99 0.74 o 3 -3 2 10.01 9.32 0.21 o 4 -3 2 24.22 24.64 0.53 o -4 -2 2 11.53 12.22 0.59 o -3 -2 2 21.12 19.96 0.75 o -2 -2 2 75.04 74.66 1.43 o -1 -2 2 59.76 63.71 1.79 o 0 -2 2 21.91 21.20 0.50 o 1 -2 2 42.13 40.26 1.64 o 2 -2 2 71.73 75.06 1.78 o 3 -2 2 140.94 151.53 4.33 o 4 -2 2 13.05 13.19 0.47 o -4 -1 2 41.89 43.40 1.74 o -3 -1 2 8.96 9.89 0.47 o -2 -1 2 148.30 144.58 4.47 o -1 -1 2 75.98 64.18 3.08 o 0 -1 2 1721.97 1636.36 70.92 o 1 -1 2 82.79 83.92 2.32 o 2 -1 2 598.22 568.96 30.08 o 3 -1 2 79.57 79.62 2.34 o 4 -1 2 13.59 12.99 0.61 o -4 0 2 18.10 18.78 0.83 o -3 0 2 41.16 43.68 1.90 o -2 0 2 170.72 168.88 16.03 o -1 0 2 718.27 541.56 51.86 o 0 0 2 412.91 394.32 9.48 o 2 0 2 191.27 195.07 5.06 o 3 0 2 70.43 73.05 1.81 o 4 0 2 12.72 14.07 0.67 o -4 1 2 41.63 40.72 1.76 o -3 1 2 8.89 10.66 0.47 o -2 1 2 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2 3.41 3.88 0.11 o 3 5 2 52.51 52.89 0.94 o -3 6 2 2.28 2.10 0.06 o -2 6 2 5.15 6.16 0.14 o -1 6 2 220.92 216.27 4.20 o 1 6 2 55.25 47.11 0.94 o 2 6 2 0.44 0.38 0.04 o 3 6 2 11.08 11.80 0.24 o -2 7 2 12.98 12.71 0.53 o 2 7 2 9.81 9.57 0.39 o -2 -8 3 26.68 37.37 1.56 o -1 -8 3 14.14 12.50 0.65 o 2 -8 3 17.07 6.40 0.32 o -2 -7 3 6.40 6.44 0.18 o -1 -7 3 12.20 10.53 0.33 o 1 -7 3 18.47 19.30 0.50 o 2 -7 3 11.59 11.76 0.25 o -3 -6 3 60.41 60.52 0.95 o -2 -6 3 30.52 31.74 0.52 o -1 -6 3 120.79 118.09 1.61 o 0 -6 3 180.73 168.72 7.05 o 1 -6 3 30.22 26.10 0.46 o 2 -6 3 48.81 51.91 0.96 o 3 -6 3 22.31 23.85 0.41 o -3 -5 3 73.49 77.50 1.18 o -2 -5 3 16.04 16.04 0.28 o -1 -5 3 407.90 394.29 7.10 o 0 -5 3 5.07 5.41 0.25 o 1 -5 3 12.95 12.65 0.35 o 2 -5 3 2.08 2.10 0.08 o 3 -5 3 6.88 7.08 0.14 o -4 -4 3 34.78 34.77 1.32 o -3 -4 3 61.25 64.00 0.98 o -2 -4 3 92.36 96.94 2.29 o -1 -4 3 22.57 22.27 0.49 o 0 -4 3 231.56 259.45 6.50 o 1 -4 3 21.35 25.46 0.70 o 2 -4 3 11.56 13.23 0.37 o 3 -4 3 11.82 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101.29 100.35 2.99 o -2 1 3 22.00 21.25 0.58 o -1 1 3 496.03 429.51 27.64 o 0 1 3 675.74 696.63 25.20 o 1 1 3 201.63 198.85 3.87 o 2 1 3 429.87 440.70 12.80 o 3 1 3 77.04 76.17 3.32 o 4 1 3 1.89 1.58 0.20 o -4 2 3 11.40 10.92 0.57 o -3 2 3 106.27 101.96 5.69 o -2 2 3 612.11 612.36 8.94 o -1 2 3 238.76 242.51 6.67 o 0 2 3 18.09 16.44 0.34 o 1 2 3 219.23 203.01 3.23 o 2 2 3 112.83 119.58 1.80 o 3 2 3 126.42 132.38 5.67 o 4 2 3 6.18 6.08 0.34 o -4 3 3 30.26 30.86 1.30 o -3 3 3 71.45 73.85 1.12 o -2 3 3 40.89 42.30 0.62 o -1 3 3 54.64 60.47 1.06 o 0 3 3 109.26 107.11 2.11 o 1 3 3 374.99 403.01 6.37 o 2 3 3 0.53 0.56 0.06 o 3 3 3 0.10 0.09 0.06 o 4 3 3 2.39 2.62 0.20 o -4 4 3 34.74 29.99 1.32 o -3 4 3 60.77 62.89 1.03 o -2 4 3 93.39 93.84 1.19 o -1 4 3 22.33 22.53 0.38 o 0 4 3 232.07 251.22 4.98 o 1 4 3 21.26 25.85 0.51 o 2 4 3 11.54 12.93 0.22 o 3 4 3 11.60 11.91 0.22 o -3 5 3 73.91 77.37 1.25 o -2 5 3 16.01 16.81 0.29 o -1 5 3 409.30 411.38 5.96 o 0 5 3 4.81 4.95 0.14 o 1 5 3 13.07 12.82 0.27 o 2 5 3 2.03 1.76 0.06 o 3 5 3 6.84 7.10 0.14 o -3 6 3 60.31 60.49 1.06 o -2 6 3 30.43 31.55 0.75 o -1 6 3 120.61 123.50 2.72 o 0 6 3 181.18 180.69 5.65 o 1 6 3 30.28 26.87 0.74 o 2 6 3 48.60 52.44 1.05 o 3 6 3 22.09 22.85 0.46 o -2 7 3 6.40 6.04 0.28 o 2 7 3 11.54 11.65 0.34 o -1 -8 4 24.30 23.09 1.07 o 1 -8 4 4.93 4.84 0.28 o -2 -7 4 11.42 12.01 0.24 o -1 -7 4 2.98 2.71 0.14 o 0 -7 4 24.47 20.70 0.69 o 1 -7 4 161.10 161.91 3.69 o 2 -7 4 51.60 57.25 1.04 o -3 -6 4 21.47 22.13 0.40 o -2 -6 4 6.08 6.27 0.15 o -1 -6 4 4.42 3.88 0.12 o 0 -6 4 101.72 98.58 3.05 o 1 -6 4 123.04 114.19 1.64 o 2 -6 4 4.17 3.92 0.12 o 3 -6 4 4.13 4.24 0.11 o -3 -5 4 12.52 13.66 0.25 o -2 -5 4 70.65 73.60 1.03 o -1 -5 4 59.85 56.54 1.10 o 0 -5 4 26.33 24.98 0.61 o 1 -5 4 110.65 110.94 2.30 o 2 -5 4 71.60 69.03 0.91 o 3 -5 4 4.08 4.70 0.12 o -4 -4 4 6.90 7.50 0.36 o -3 -4 4 26.69 27.79 0.46 o -2 -4 4 7.41 7.00 0.29 o -1 -4 4 34.30 31.64 0.66 o 0 -4 4 186.89 200.41 3.61 o 1 -4 4 19.58 21.72 0.54 o 2 -4 4 24.81 24.37 0.58 o 3 -4 4 49.87 52.05 0.98 o 4 -4 4 1.51 1.35 0.43 o -4 -3 4 8.13 8.69 0.43 o -3 -3 4 18.83 19.80 0.51 o -2 -3 4 23.23 24.16 0.78 o -1 -3 4 147.84 166.06 2.95 o 0 -3 4 141.74 144.53 2.38 o 1 -3 4 63.59 68.94 1.46 o 2 -3 4 82.87 81.67 2.77 o 3 -3 4 9.17 9.18 0.23 o 4 -3 4 41.80 39.44 0.96 o -4 -2 4 1.48 1.36 0.16 o -3 -2 4 2.24 2.43 0.11 o -2 -2 4 14.63 15.02 0.47 o -1 -2 4 238.27 248.13 3.96 o 0 -2 4 183.06 190.89 5.25 o 1 -2 4 12.87 12.88 0.32 o 2 -2 4 34.63 38.68 0.98 o 3 -2 4 46.80 43.35 0.82 o 4 -2 4 76.40 71.86 1.70 o -4 -1 4 16.19 15.92 0.52 o -3 -1 4 18.33 20.54 0.77 o -2 -1 4 118.30 118.41 3.45 o -1 -1 4 141.09 145.74 4.90 o 0 -1 4 195.59 170.37 4.82 o 1 -1 4 26.81 25.49 0.73 o 2 -1 4 154.50 139.14 3.32 o 3 -1 4 141.49 136.98 6.44 o 4 -1 4 64.55 64.78 1.85 o -4 0 4 3.29 3.12 0.28 o -3 0 4 29.08 31.60 1.06 o -2 0 4 54.48 55.83 1.66 o -1 0 4 360.99 328.01 10.40 o 0 0 4 316.72 325.18 32.16 o 1 0 4 62.74 69.29 1.93 o 2 0 4 270.38 276.92 6.30 o 3 0 4 47.88 51.91 1.65 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