#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:28:52 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207557 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242465.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_2242465 _cell_angle_alpha 83.001 _cell_angle_beta 83.364 _cell_angle_gamma 73.973 _cell_length_a 8.3604 _cell_length_b 11.4100 _cell_length_c 12.4661 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8306 _cod_data_source_file hb7747Isup2.hkl _cod_data_source_block I _shelx_title ' cu_BA8_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.23 _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 0 565.60 510.10 13.04 o 2 0 0 503.03 454.25 8.12 o 3 0 0 146.13 136.78 2.17 o 4 0 0 59.80 54.74 1.13 o 5 0 0 302.35 289.92 5.45 o 6 0 0 12.62 9.88 0.28 o 7 0 0 104.20 101.21 1.99 o 8 0 0 0.90 0.87 0.18 o 9 0 0 26.67 29.15 1.95 o -9 1 0 108.75 107.03 4.58 o -8 1 0 27.22 28.30 0.83 o -7 1 0 123.78 125.33 2.57 o -6 1 0 27.66 36.49 0.74 o -5 1 0 0.28 1.38 0.14 o -4 1 0 0.10 0.29 0.09 o -3 1 0 483.31 439.88 7.91 o -2 1 0 2008.32 1820.44 48.33 o -1 1 0 2457.99 1983.79 73.79 o 0 1 0 1.75 1.61 0.05 o 2 1 0 5897.69 4022.68 137.96 o 3 1 0 399.70 378.96 6.03 o 4 1 0 563.28 557.01 9.48 o 5 1 0 454.40 474.15 8.17 o 6 1 0 62.78 62.00 1.18 o 7 1 0 0.03 0.19 0.15 o 8 1 0 25.32 23.72 0.89 o 9 1 0 7.44 7.99 0.65 o -8 2 0 110.94 115.51 4.21 o -7 2 0 35.84 33.92 0.79 o -6 2 0 66.02 53.07 1.08 o -5 2 0 458.86 443.23 7.32 o -4 2 0 344.47 349.00 5.20 o -3 2 0 3365.48 3625.21 76.09 o -2 2 0 697.63 601.41 8.65 o -1 2 0 1365.00 1274.13 29.06 o 0 2 0 728.13 667.96 16.17 o 1 2 0 0.41 0.64 0.11 o 2 2 0 989.91 886.99 37.32 o 3 2 0 1103.08 1034.17 18.52 o 4 2 0 595.98 612.28 13.09 o 5 2 0 0.11 0.81 0.10 o 6 2 0 72.45 58.12 1.17 o 7 2 0 48.92 45.53 0.91 o 8 2 0 42.79 37.42 0.97 o 9 2 0 13.92 14.41 0.64 o -8 3 0 343.25 333.55 14.17 o -7 3 0 25.82 26.29 0.85 o -6 3 0 99.49 101.87 2.31 o -5 3 0 1.98 1.88 0.13 o -4 3 0 594.82 568.62 8.75 o -3 3 0 956.09 983.98 16.88 o -2 3 0 90.96 106.39 1.83 o -1 3 0 976.79 860.83 15.36 o 0 3 0 5.02 6.85 0.17 o 1 3 0 220.46 168.43 10.13 o 2 3 0 140.88 167.87 9.01 o 3 3 0 614.60 593.01 11.14 o 4 3 0 108.77 106.59 1.94 o 5 3 0 60.14 54.49 0.95 o 6 3 0 8.99 10.75 0.29 o 7 3 0 48.30 47.11 1.05 o 8 3 0 9.65 7.66 0.44 o 9 3 0 36.46 35.96 1.13 o -8 4 0 133.01 154.72 4.67 o -7 4 0 295.51 245.48 7.40 o -6 4 0 188.97 178.03 4.41 o -5 4 0 6.23 1.05 0.18 o -4 4 0 58.27 50.81 0.81 o -3 4 0 389.83 409.97 6.32 o -2 4 0 427.20 389.98 6.45 o -1 4 0 1730.72 1781.00 39.97 o 0 4 0 5.22 4.80 0.13 o 1 4 0 0.07 0.75 0.12 o 2 4 0 2.34 3.56 0.14 o 3 4 0 193.72 199.45 4.60 o 4 4 0 102.50 88.30 1.85 o 5 4 0 101.07 107.33 1.81 o 6 4 0 1.55 2.71 0.17 o 7 4 0 330.67 316.48 6.77 o 8 4 0 8.81 7.67 0.36 o 9 4 0 2.64 2.97 0.39 o -7 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1.63 o -1 7 0 1096.88 1043.04 18.73 o 0 7 0 198.42 178.08 3.59 o 1 7 0 10.22 10.77 0.35 o 2 7 0 34.45 32.08 0.75 o 3 7 0 31.81 31.81 0.63 o 4 7 0 131.28 140.32 2.61 o 5 7 0 7.98 6.59 0.29 o 6 7 0 1490.34 1608.26 46.39 o 7 7 0 11.56 11.22 0.50 o 8 7 0 53.92 51.00 1.38 o 9 7 0 56.40 61.62 4.16 o -6 8 0 6.33 5.33 0.52 o -5 8 0 8.06 8.48 0.59 o -4 8 0 4.78 5.30 0.38 o -3 8 0 2.98 2.28 0.23 o -2 8 0 86.70 91.99 2.04 o -1 8 0 307.49 297.65 6.33 o 0 8 0 8.16 7.46 0.27 o 1 8 0 166.26 174.29 3.64 o 2 8 0 0.19 1.15 0.13 o 3 8 0 61.21 59.96 1.36 o 4 8 0 72.06 69.78 1.82 o 5 8 0 17.10 21.74 0.64 o 6 8 0 19.89 18.74 0.65 o 7 8 0 1.85 1.24 0.27 o 8 8 0 6.95 9.60 0.69 o 9 8 0 1.91 1.50 0.40 o -5 9 0 2.51 2.20 0.49 o -4 9 0 8.97 10.71 0.59 o -3 9 0 3.55 5.11 0.34 o -2 9 0 240.26 240.38 5.15 o -1 9 0 39.31 36.46 0.97 o 0 9 0 42.54 47.73 1.16 o 1 9 0 43.02 47.21 1.28 o 2 9 0 13.69 15.57 0.44 o 3 9 0 106.13 105.36 2.31 o 4 9 0 3.84 5.18 0.35 o 5 9 0 3.73 3.91 0.28 o 6 9 0 0.21 -0.14 0.27 o 7 9 0 211.80 214.65 8.61 o 8 9 0 47.48 51.05 2.29 o -4 10 0 23.70 24.50 1.07 o -3 10 0 1.53 2.29 0.31 o -2 10 0 259.66 258.15 6.35 o -1 10 0 66.70 67.19 1.63 o 0 10 0 18.94 17.47 0.51 o 1 10 0 245.32 238.91 5.68 o 2 10 0 1741.95 1828.33 41.01 o 3 10 0 638.57 638.11 14.40 o 4 10 0 217.85 224.11 12.09 o 5 10 0 2.61 1.38 0.29 o 6 10 0 3.68 3.48 0.38 o 7 10 0 33.93 34.86 2.73 o 8 10 0 8.52 6.21 0.61 o -3 11 0 19.95 19.50 0.87 o -2 11 0 25.85 25.58 0.85 o -1 11 0 148.44 146.70 3.66 o 0 11 0 401.31 379.96 9.32 o 1 11 0 334.30 317.60 7.24 o 2 11 0 46.07 43.38 1.12 o 3 11 0 2.52 2.14 0.36 o 4 11 0 85.40 80.76 2.62 o 5 11 0 3.34 3.43 0.39 o 6 11 0 65.97 55.67 4.69 o 7 11 0 2.17 1.68 0.65 o -2 12 0 33.29 36.59 1.71 o -1 12 0 357.34 347.25 10.39 o 0 12 0 1028.20 1078.15 28.72 o 1 12 0 2.51 3.33 0.42 o 2 12 0 15.56 12.74 0.58 o 3 12 0 9.06 9.48 0.54 o 4 12 0 68.67 61.57 2.85 o 5 12 0 8.41 8.02 0.76 o 0 13 0 104.05 100.88 4.36 o 1 13 0 333.05 317.90 9.54 o 2 13 0 12.98 13.38 1.01 o 3 13 0 40.24 42.70 2.04 o 4 13 0 20.15 22.22 1.24 o -4 -13 1 13.61 13.05 2.38 o -3 -13 1 239.31 229.62 9.86 o -2 -13 1 35.35 35.90 2.36 o -1 -13 1 134.29 146.90 5.18 o 0 -13 1 13.53 14.00 1.51 o -5 -12 1 77.60 77.07 3.52 o -4 -12 1 0.74 0.73 0.36 o -3 -12 1 102.24 100.59 2.82 o -2 -12 1 326.57 316.55 8.53 o -1 -12 1 473.11 463.93 12.43 o 0 -12 1 88.91 79.66 2.53 o 1 -12 1 1.55 0.83 0.42 o 2 -12 1 2.83 1.87 0.60 o -7 -11 1 5.84 7.16 1.15 o -6 -11 1 164.89 156.82 5.55 o -5 -11 1 18.35 15.76 0.85 o -4 -11 1 2.38 1.96 0.33 o -3 -11 1 50.35 52.88 1.82 o -2 -11 1 34.68 32.52 0.97 o -1 -11 1 296.46 300.84 7.40 o 0 -11 1 0.23 0.92 0.26 o 1 -11 1 502.26 496.14 13.42 o 2 -11 1 0.10 0.20 0.55 o 3 -11 1 1.30 2.81 0.44 o -8 -10 1 6.57 6.57 1.26 o -7 -10 1 26.51 26.20 1.02 o -6 -10 1 32.53 31.00 1.10 o -5 -10 1 55.32 54.74 1.65 o -4 -10 1 189.50 170.67 5.50 o -3 -10 1 97.31 92.21 2.19 o -2 -10 1 161.85 157.38 3.91 o -1 -10 1 1.26 2.31 0.22 o 0 -10 1 40.42 43.68 1.04 o 1 -10 1 33.21 34.49 0.92 o 2 -10 1 952.04 997.90 22.50 o 3 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6.24 0.41 o -4 -7 1 220.93 225.91 5.77 o -3 -7 1 33.05 29.58 0.63 o -2 -7 1 4.99 7.44 0.23 o -1 -7 1 508.62 541.43 9.76 o 0 -7 1 33.70 27.73 0.64 o 1 -7 1 266.59 252.05 5.06 o 2 -7 1 52.80 56.25 1.28 o 3 -7 1 0.00 0.29 0.22 o 4 -7 1 129.52 128.70 2.79 o 5 -7 1 0.41 0.40 0.29 o 6 -7 1 102.41 102.57 3.74 o -9 -6 1 9.11 10.11 0.74 o -8 -6 1 1.40 2.44 0.25 o -7 -6 1 262.00 257.66 5.52 o -6 -6 1 554.96 565.37 11.15 o -5 -6 1 124.82 144.44 2.82 o -4 -6 1 319.09 345.45 6.26 o -3 -6 1 586.48 629.83 14.18 o -2 -6 1 108.16 109.50 1.92 o -1 -6 1 63.57 63.17 1.24 o 0 -6 1 416.84 438.80 8.30 o 1 -6 1 186.93 190.50 3.84 o 2 -6 1 104.57 95.43 1.70 o 3 -6 1 169.30 159.85 3.07 o 4 -6 1 7.73 5.63 0.30 o 5 -6 1 201.98 191.02 5.18 o 6 -6 1 0.07 0.25 0.24 o 7 -6 1 0.02 0.59 0.52 o -9 -5 1 109.79 107.99 3.42 o -8 -5 1 632.84 628.59 13.28 o -7 -5 1 220.26 214.04 3.92 o -6 -5 1 35.23 35.16 0.72 o -5 -5 1 9.05 8.98 0.28 o -4 -5 1 1134.38 1227.66 22.29 o -3 -5 1 204.90 197.73 4.50 o -2 -5 1 6.98 9.09 0.26 o -1 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255.45 5.38 o 1 -3 1 308.44 253.67 4.56 o 2 -3 1 50.51 37.86 0.71 o 3 -3 1 564.46 586.83 9.33 o 4 -3 1 119.77 94.50 1.54 o 5 -3 1 2.75 3.21 0.17 o 6 -3 1 374.59 310.10 7.83 o 7 -3 1 89.21 98.11 2.50 o 8 -3 1 50.94 41.89 1.65 o -9 -2 1 6.31 6.37 0.36 o -8 -2 1 139.82 141.39 3.27 o -7 -2 1 641.55 624.74 14.10 o -6 -2 1 83.63 84.17 1.52 o -5 -2 1 119.64 109.71 1.93 o -4 -2 1 253.28 251.80 5.01 o -3 -2 1 5.21 6.12 0.13 o -2 -2 1 83.43 69.65 1.58 o -1 -2 1 779.49 686.70 30.51 o 0 -2 1 211.29 219.35 4.12 o 1 -2 1 1496.49 1354.25 30.41 o 2 -2 1 1215.62 1206.96 23.74 o 3 -2 1 46.65 45.60 0.77 o 4 -2 1 46.45 53.01 0.86 o 5 -2 1 177.31 176.21 3.07 o 6 -2 1 5.55 3.24 0.31 o 7 -2 1 790.22 683.09 13.56 o 8 -2 1 672.08 700.88 18.70 o 9 -2 1 35.30 31.30 2.06 o -9 -1 1 24.29 28.05 1.16 o -8 -1 1 81.10 78.40 2.53 o -7 -1 1 18.92 18.09 0.48 o -6 -1 1 12.29 16.10 0.40 o -5 -1 1 138.54 124.24 2.18 o -4 -1 1 577.39 596.37 13.03 o -3 -1 1 22.84 17.34 0.32 o -2 -1 1 140.12 115.12 2.43 o -1 -1 1 169.25 171.20 4.56 o 0 -1 1 230.95 210.72 4.43 o 1 -1 1 127.44 164.93 2.72 o 2 -1 1 672.16 599.33 11.25 o 3 -1 1 1589.95 1593.17 29.88 o 4 -1 1 1588.35 1651.25 30.98 o 5 -1 1 39.44 49.75 0.88 o 6 -1 1 487.84 465.64 8.40 o 7 -1 1 66.63 64.57 1.38 o 8 -1 1 6.73 8.63 0.38 o 9 -1 1 57.08 56.75 2.51 o -9 0 1 4.11 5.21 0.61 o -8 0 1 0.42 0.37 0.22 o -7 0 1 80.45 81.95 1.73 o -6 0 1 85.97 78.16 1.41 o -5 0 1 189.99 149.98 2.43 o -4 0 1 9.15 12.47 0.28 o -3 0 1 98.73 99.39 1.68 o -2 0 1 31.16 27.53 0.61 o -1 0 1 24.07 19.30 0.34 o 1 0 1 218.96 192.72 3.62 o 2 0 1 733.49 735.19 17.85 o 3 0 1 668.33 649.93 10.29 o 4 0 1 46.87 58.82 1.28 o 5 0 1 1611.38 1818.46 31.16 o 6 0 1 1.70 1.03 0.12 o 7 0 1 1.14 1.40 0.16 o 8 0 1 0.04 0.29 0.19 o 9 0 1 10.57 10.07 1.09 o -9 1 1 39.91 40.07 2.55 o -8 1 1 8.79 10.52 0.44 o -7 1 1 23.25 23.47 0.57 o -6 1 1 11.63 11.65 0.36 o -5 1 1 1.26 0.59 0.09 o -4 1 1 55.96 49.40 0.96 o -3 1 1 698.07 675.00 9.44 o -2 1 1 1084.20 980.42 17.58 o -1 1 1 19504.79 15990.64 671.96 o 0 1 1 414.87 377.99 7.47 o 1 1 1 490.84 526.03 12.73 o 2 1 1 253.96 235.67 4.68 o 3 1 1 1083.07 1091.31 19.49 o 4 1 1 312.30 295.68 5.33 o 5 1 1 123.39 118.10 1.99 o 6 1 1 17.30 13.70 0.34 o 7 1 1 72.65 73.86 1.68 o 8 1 1 64.06 56.97 1.29 o 9 1 1 120.43 124.27 3.79 o -9 2 1 0.65 1.71 0.44 o -8 2 1 24.54 27.56 1.08 o -7 2 1 209.20 213.45 4.87 o -6 2 1 6.05 5.31 0.26 o -5 2 1 87.22 73.33 1.27 o -4 2 1 25.60 25.98 0.47 o -3 2 1 587.92 584.40 9.63 o -2 2 1 1167.38 1135.70 16.83 o -1 2 1 451.12 446.88 7.66 o 0 2 1 300.53 239.73 4.11 o 1 2 1 708.78 668.65 32.55 o 3 2 1 1508.10 1522.24 30.06 o 4 2 1 1.77 2.44 0.11 o 5 2 1 3.06 2.09 0.14 o 6 2 1 210.32 211.80 3.69 o 7 2 1 2.11 3.26 0.22 o 8 2 1 3.07 3.78 0.24 o 9 2 1 5.72 5.09 0.37 o -8 3 1 0.37 0.72 0.24 o -7 3 1 60.47 54.26 1.42 o -6 3 1 238.50 237.60 4.78 o -5 3 1 2.51 2.28 0.13 o -4 3 1 759.07 877.67 12.66 o -3 3 1 200.09 233.70 4.67 o -2 3 1 294.78 256.54 3.61 o -1 3 1 620.42 591.37 10.15 o 0 3 1 1092.42 1004.05 19.84 o 1 3 1 20.95 28.34 1.11 o 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348.66 12.11 o 1 2 13 46.65 48.38 1.60 o 2 2 13 393.25 385.03 11.55 o 3 2 13 0.05 0.60 0.35 o 4 2 13 183.16 198.13 11.60 o 5 2 13 36.91 38.11 1.50 o -3 3 13 105.05 105.22 4.54 o -2 3 13 124.50 119.98 5.17 o -1 3 13 14.29 11.55 0.73 o 0 3 13 110.79 103.51 3.29 o 1 3 13 883.52 884.94 23.63 o 2 3 13 25.34 23.17 0.89 o 3 3 13 10.44 12.10 0.68 o 4 3 13 1.74 3.03 0.40 o 5 3 13 23.06 25.83 1.60 o -2 4 13 0.72 1.34 0.41 o -1 4 13 14.27 13.83 0.81 o 0 4 13 7.52 7.08 0.78 o 1 4 13 63.32 56.07 1.84 o 2 4 13 31.94 33.32 1.40 o 3 4 13 1.45 1.14 0.56 o 4 4 13 374.14 383.52 13.25 o 5 4 13 13.44 14.07 0.78 o -2 5 13 47.22 39.52 1.87 o -1 5 13 14.39 11.88 0.61 o 0 5 13 39.59 35.30 1.78 o 1 5 13 164.96 159.87 5.59 o 2 5 13 6.06 7.67 0.52 o 3 5 13 105.39 102.88 3.17 o 4 5 13 156.19 155.70 4.75 o 5 5 13 0.00 0.62 0.31 o -1 6 13 29.39 24.18 1.26 o 0 6 13 38.03 42.43 2.73 o 1 6 13 209.47 205.77 6.24 o 2 6 13 3.32 3.42 0.30 o 3 6 13 72.12 74.62 2.34 o 4 6 13 49.34 47.89 1.58 o 5 6 13 7.43 6.29 0.85 o 0 7 13 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