#------------------------------------------------------------------------------ #$Date: 2020-05-30 08:06:39 +0300 (Sat, 30 May 2020) $ #$Revision: 252486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/34/2243418.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_2243418 _cell_angle_alpha 96.815 _cell_angle_beta 96.057 _cell_angle_gamma 95.990 _cell_length_a 7.1608 _cell_length_b 8.8771 _cell_length_c 10.0728 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7924 _cod_data_source_file hb7918Isup2.hkl _cod_data_source_block I _shelx_title ' exp_629' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.46 _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 1379.88 1265.74 13.03 o 2 0 0 2965.40 2741.67 34.53 o 3 0 0 1754.85 1683.96 14.27 o 4 0 0 783.06 777.00 7.91 o 5 0 0 1.45 0.81 0.19 o 6 0 0 24.87 27.48 0.86 o 7 0 0 39.26 39.62 1.11 o 8 0 0 164.80 161.19 2.17 o -8 1 0 6.68 6.52 0.51 o -7 1 0 199.68 206.45 3.28 o -6 1 0 81.84 85.77 1.33 o -5 1 0 66.40 58.87 1.00 o -4 1 0 1325.61 1452.89 14.45 o -3 1 0 847.41 829.12 8.74 o -2 1 0 2433.92 2223.55 43.03 o -1 1 0 1575.56 1362.32 13.75 o 0 1 0 16.57 16.07 0.50 o 1 1 0 7.20 7.23 0.28 o 2 1 0 147.06 144.38 2.03 o 3 1 0 18.18 28.22 0.78 o 4 1 0 145.60 151.62 2.29 o 5 1 0 69.36 63.98 1.26 o 6 1 0 2.57 2.15 0.34 o 7 1 0 1.65 2.74 0.34 o 8 1 0 13.29 11.39 0.46 o -8 2 0 324.04 313.56 4.56 o -7 2 0 64.43 60.22 1.31 o -6 2 0 209.54 216.93 2.35 o -5 2 0 54.39 53.45 0.95 o -4 2 0 650.73 663.14 7.00 o -3 2 0 165.49 149.37 2.57 o -2 2 0 2.28 1.82 0.25 o -1 2 0 247.93 227.50 3.36 o 0 2 0 4572.85 4177.04 60.49 o 1 2 0 669.40 695.16 8.15 o 2 2 0 278.53 284.53 3.51 o 3 2 0 21.04 30.60 0.90 o 4 2 0 1046.39 1063.33 8.75 o 5 2 0 182.91 192.88 2.69 o 6 2 0 266.61 268.63 3.50 o 7 2 0 7.05 7.96 0.57 o 8 2 0 84.35 87.87 1.99 o -8 3 0 14.18 15.73 0.61 o -7 3 0 42.63 40.67 1.30 o -6 3 0 43.26 41.20 0.95 o -5 3 0 61.84 66.44 1.33 o -4 3 0 66.67 71.35 1.03 o -3 3 0 345.79 360.44 4.59 o -2 3 0 543.27 568.57 5.44 o -1 3 0 11.59 7.32 0.44 o 0 3 0 9.60 14.57 0.48 o 1 3 0 39.31 51.95 1.06 o 2 3 0 672.58 664.95 6.72 o 3 3 0 74.19 60.42 1.35 o 4 3 0 1.39 1.83 0.23 o 5 3 0 13.26 10.81 0.53 o 6 3 0 49.22 48.58 1.25 o 7 3 0 157.51 168.78 2.77 o 8 3 0 96.15 97.37 1.52 o -8 4 0 110.80 106.89 1.92 o -7 4 0 57.25 54.55 1.16 o -6 4 0 457.11 452.28 4.17 o -5 4 0 13.29 11.90 0.47 o -4 4 0 418.87 397.60 3.92 o -3 4 0 1193.44 1181.93 17.95 o -2 4 0 1808.45 1888.92 18.84 o -1 4 0 364.23 344.81 4.20 o 0 4 0 1161.71 1147.37 13.00 o 1 4 0 258.43 243.97 2.97 o 2 4 0 6.16 4.40 0.39 o 3 4 0 38.66 45.87 0.88 o 4 4 0 602.50 609.34 5.19 o 5 4 0 25.58 23.04 0.77 o 6 4 0 233.52 240.03 3.69 o 7 4 0 211.61 213.38 4.20 o -8 5 0 33.13 30.41 1.53 o -7 5 0 23.45 24.45 0.78 o -6 5 0 476.85 475.77 4.89 o -5 5 0 59.01 60.14 1.16 o -4 5 0 0.27 0.94 0.24 o -3 5 0 193.00 208.14 2.76 o 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144.45 3.70 o -6 8 0 58.32 61.08 4.04 o -5 8 0 80.04 83.72 2.35 o -4 8 0 103.20 100.85 2.29 o -3 8 0 220.82 235.02 4.09 o -2 8 0 232.87 241.66 4.82 o -1 8 0 54.24 52.56 1.34 o 0 8 0 1.17 0.85 0.29 o 1 8 0 144.86 143.78 2.59 o 2 8 0 540.07 531.91 6.93 o 3 8 0 12.50 11.60 0.60 o 4 8 0 0.21 0.45 0.28 o 5 8 0 17.08 15.08 0.72 o -6 9 0 1.30 1.13 0.37 o -5 9 0 45.32 42.35 1.21 o -4 9 0 109.61 111.95 3.87 o -3 9 0 14.56 14.59 0.89 o -2 9 0 390.00 382.92 6.64 o -1 9 0 335.32 351.57 6.26 o 0 9 0 117.27 120.13 3.81 o 1 9 0 60.39 59.03 1.32 o 2 9 0 56.13 58.95 1.28 o 3 9 0 179.33 198.24 2.89 o 4 9 0 50.38 49.06 1.35 o -4 10 0 6.89 7.59 0.47 o -3 10 0 48.46 48.67 1.22 o -2 10 0 19.74 16.56 0.69 o -1 10 0 0.26 0.20 0.23 o 0 10 0 0.21 0.19 0.21 o 1 10 0 7.02 8.89 0.62 o 2 10 0 143.21 143.45 2.62 o -2 11 0 0.67 0.46 0.18 o -1 11 0 169.16 168.65 4.85 o 0 -11 1 31.91 29.24 1.05 o 1 -11 1 96.39 95.32 2.26 o 2 -11 1 32.97 29.64 1.02 o -3 -10 1 43.34 52.20 2.06 o -2 -10 1 147.21 141.76 2.31 o -1 -10 1 189.87 202.24 3.76 o 0 -10 1 39.33 45.18 1.71 o 1 -10 1 49.05 45.17 1.48 o 2 -10 1 7.59 5.46 0.65 o 3 -10 1 9.59 10.15 0.95 o 4 -10 1 98.07 91.42 1.93 o -4 -9 1 263.28 265.52 5.69 o -3 -9 1 2.72 2.53 0.32 o -2 -9 1 9.68 7.30 0.53 o -1 -9 1 3.95 2.76 0.39 o 0 -9 1 392.58 375.25 5.58 o 1 -9 1 362.35 362.79 5.58 o 2 -9 1 135.36 139.08 2.81 o 3 -9 1 16.76 14.92 0.70 o 4 -9 1 116.29 111.51 2.53 o 5 -9 1 136.05 136.93 2.62 o 6 -9 1 1.62 1.34 0.35 o -5 -8 1 58.59 64.32 1.54 o -4 -8 1 4.31 5.17 0.43 o -3 -8 1 14.61 16.40 0.63 o -2 -8 1 140.93 144.96 2.36 o -1 -8 1 36.85 40.55 1.11 o 0 -8 1 53.89 47.03 1.07 o 1 -8 1 99.92 97.46 1.85 o 2 -8 1 178.54 183.69 3.24 o 3 -8 1 0.54 1.03 0.48 o 4 -8 1 19.44 17.89 0.91 o 5 -8 1 0.11 0.27 0.28 o 6 -8 1 2.42 2.79 0.30 o -6 -7 1 80.69 81.09 2.06 o -5 -7 1 2.97 2.99 0.39 o -4 -7 1 47.88 47.52 1.14 o -3 -7 1 30.45 31.67 0.98 o -2 -7 1 10.11 13.12 0.78 o -1 -7 1 115.55 114.67 1.98 o 0 -7 1 206.33 210.85 2.63 o 1 -7 1 289.98 292.01 3.37 o 2 -7 1 451.41 445.47 4.62 o 3 -7 1 4.66 5.42 0.42 o 4 -7 1 30.96 28.62 0.80 o 5 -7 1 90.37 95.54 1.80 o 6 -7 1 306.05 301.43 4.81 o 7 -7 1 90.52 77.98 2.03 o -6 -6 1 23.70 23.11 0.71 o -5 -6 1 153.12 152.28 2.46 o -4 -6 1 147.65 148.70 1.99 o -3 -6 1 15.72 16.04 0.59 o -2 -6 1 140.79 138.13 1.91 o -1 -6 1 13.51 17.44 0.67 o 0 -6 1 58.11 72.52 1.29 o 1 -6 1 216.20 225.13 2.55 o 2 -6 1 301.42 328.87 3.50 o 3 -6 1 113.60 121.38 1.87 o 4 -6 1 166.84 158.90 2.28 o 5 -6 1 12.76 12.00 0.66 o 6 -6 1 29.71 29.60 0.92 o 7 -6 1 59.88 59.30 1.28 o -7 -5 1 50.67 49.64 1.32 o -6 -5 1 137.15 147.00 2.61 o -5 -5 1 37.72 38.96 1.16 o -4 -5 1 93.36 93.66 1.49 o -3 -5 1 33.93 31.85 0.78 o -2 -5 1 676.62 687.75 5.89 o -1 -5 1 895.80 936.10 7.44 o 0 -5 1 18.14 32.53 1.04 o 1 -5 1 424.40 419.21 4.84 o 2 -5 1 1353.73 1382.06 11.67 o 3 -5 1 72.85 76.71 1.39 o 4 -5 1 395.28 417.68 5.05 o 5 -5 1 37.53 41.65 1.06 o 6 -5 1 397.38 398.09 4.41 o 7 -5 1 198.29 195.54 2.99 o 8 -5 1 2.45 2.47 0.39 o -8 -4 1 151.37 138.99 2.95 o -7 -4 1 352.60 363.90 6.00 o -6 -4 1 42.69 43.25 1.18 o -5 -4 1 994.50 1008.99 9.84 o -4 -4 1 1313.15 1319.45 11.83 o -3 -4 1 21.82 22.80 0.61 o -2 -4 1 1227.80 1345.91 12.01 o -1 -4 1 960.58 957.13 8.15 o 0 -4 1 897.32 996.23 9.50 o 1 -4 1 1.61 2.29 0.29 o 2 -4 1 147.12 148.68 2.53 o 3 -4 1 79.20 73.76 1.68 o 4 -4 1 133.00 120.41 1.52 o 5 -4 1 64.30 70.58 1.53 o 6 -4 1 236.96 241.03 2.65 o 7 -4 1 16.26 18.03 0.65 o 8 -4 1 141.73 133.30 2.69 o -8 -3 1 115.17 120.13 1.82 o -7 -3 1 7.11 6.33 0.39 o -6 -3 1 26.64 28.48 0.87 o -5 -3 1 164.16 171.75 2.40 o -4 -3 1 39.13 44.11 0.90 o -3 -3 1 2.47 0.91 0.25 o -2 -3 1 2266.61 2068.68 19.25 o -1 -3 1 110.57 111.12 1.51 o 0 -3 1 33.18 29.44 0.71 o 1 -3 1 39.97 33.18 0.97 o 2 -3 1 85.74 80.19 1.65 o 3 -3 1 285.02 296.54 7.11 o 4 -3 1 32.32 32.27 0.66 o 5 -3 1 6.34 4.34 0.30 o 6 -3 1 130.94 137.39 2.07 o 7 -3 1 3.72 4.88 0.40 o 8 -3 1 22.73 21.76 0.82 o -8 -2 1 10.47 9.28 0.40 o -7 -2 1 130.44 132.67 2.21 o -6 -2 1 0.53 1.13 0.33 o -5 -2 1 9.59 9.16 0.55 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6.17 0.70 o 1 2 1 8.17 9.07 0.46 o 2 2 1 704.39 657.78 6.07 o 3 2 1 0.83 3.90 0.40 o 4 2 1 435.80 417.36 5.10 o 5 2 1 393.43 412.25 5.29 o 6 2 1 224.54 233.39 2.91 o 7 2 1 77.70 79.96 1.61 o 8 2 1 11.30 12.58 0.50 o -8 3 1 281.84 268.37 4.30 o -7 3 1 28.87 29.42 1.02 o -6 3 1 713.44 729.62 5.94 o -5 3 1 250.83 249.44 3.23 o -4 3 1 383.03 375.30 3.74 o -3 3 1 10.11 10.81 0.72 o -2 3 1 233.14 210.42 2.88 o -1 3 1 1293.99 1256.07 17.89 o 0 3 1 743.29 761.62 10.72 o 1 3 1 6.90 9.35 0.44 o 2 3 1 2031.26 1992.95 18.13 o 3 3 1 77.55 80.19 1.35 o 4 3 1 223.48 208.47 2.40 o 5 3 1 11.00 12.21 0.62 o 6 3 1 221.24 236.12 2.94 o 7 3 1 5.89 5.81 0.47 o 8 3 1 104.26 106.30 2.60 o -8 4 1 36.24 39.20 1.00 o -7 4 1 53.78 55.41 1.36 o -6 4 1 141.80 143.85 2.20 o -5 4 1 116.04 122.34 1.57 o -4 4 1 6.12 9.77 0.48 o -3 4 1 436.25 460.75 6.03 o -2 4 1 425.85 445.60 5.93 o -1 4 1 209.21 224.83 3.86 o 0 4 1 31.86 32.27 1.06 o 1 4 1 262.15 225.91 3.97 o 2 4 1 0.94 1.00 0.23 o 3 4 1 9.65 10.38 0.41 o 4 4 1 396.19 399.06 3.76 o 5 4 1 494.54 495.82 5.33 o 6 4 1 132.98 135.36 2.47 o 7 4 1 422.73 425.02 5.29 o -8 5 1 108.40 101.37 3.20 o -7 5 1 1.04 1.33 0.34 o -6 5 1 567.87 567.11 5.80 o -5 5 1 376.52 382.10 4.57 o -4 5 1 503.57 512.33 5.42 o -3 5 1 394.02 416.37 4.21 o -2 5 1 380.41 391.66 4.52 o -1 5 1 189.24 173.76 4.32 o 0 5 1 11.30 8.80 0.64 o 1 5 1 40.09 42.65 1.00 o 2 5 1 30.91 36.54 1.03 o 3 5 1 310.00 320.13 3.13 o 4 5 1 4.41 6.22 0.39 o 5 5 1 506.90 531.86 5.90 o 6 5 1 47.50 53.34 1.54 o 7 5 1 109.43 101.70 3.95 o -8 6 1 6.53 6.10 0.60 o -7 6 1 4.93 4.38 0.40 o -6 6 1 25.57 27.23 0.86 o -5 6 1 0.05 0.31 0.24 o -4 6 1 122.71 137.13 2.04 o -3 6 1 43.85 44.33 1.10 o -2 6 1 802.14 854.17 11.74 o -1 6 1 40.46 38.10 1.00 o 0 6 1 117.76 121.42 1.85 o 1 6 1 1205.54 1151.02 10.82 o 2 6 1 355.95 359.70 5.14 o 3 6 1 228.18 238.67 2.78 o 4 6 1 83.37 92.38 1.48 o 5 6 1 10.87 10.79 0.63 o 6 6 1 25.79 25.84 0.82 o -7 7 1 33.23 32.72 1.65 o -6 7 1 205.38 204.98 3.00 o -5 7 1 101.59 106.25 1.88 o 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