#------------------------------------------------------------------------------ #$Date: 2018-08-15 05:12:26 +0300 (Wed, 15 Aug 2018) $ #$Revision: 209709 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242583.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_2242583 _cell_angle_alpha 90.000 _cell_angle_beta 107.477 _cell_angle_gamma 90.000 _cell_length_a 11.8533 _cell_length_b 6.8299 _cell_length_c 14.7329 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file hb7764Isup2.hkl _cod_data_source_block I _shelx_title ' RJRS1a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.72 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 79.66 69.38 0.50 o 4 0 0 2146.95 2055.34 12.34 o 6 0 0 811.58 909.42 5.49 o 8 0 0 17.64 17.37 0.48 o 10 0 0 17.91 16.98 0.61 o 12 0 0 5.68 12.15 0.75 o 14 0 0 93.04 107.48 2.44 o 1 1 0 102.27 93.28 0.49 o 2 1 0 85.58 97.09 0.47 o 3 1 0 157.70 162.26 0.79 o 4 1 0 238.22 253.14 1.28 o 5 1 0 3.86 3.90 0.13 o 6 1 0 0.21 0.32 0.07 o 7 1 0 780.56 793.28 4.04 o 8 1 0 1093.82 1097.42 5.37 o 9 1 0 25.31 27.93 0.38 o 10 1 0 11.20 11.75 0.48 o 11 1 0 207.32 205.53 1.90 o 12 1 0 6.16 6.44 0.43 o 13 1 0 2.50 4.26 0.42 o 14 1 0 5.18 8.25 0.53 o 0 2 0 485.47 470.34 2.93 o 1 2 0 3532.44 3446.85 16.47 o 2 2 0 547.06 555.96 2.56 o 3 2 0 7.57 6.56 0.12 o 4 2 0 160.80 181.98 0.91 o 5 2 0 144.46 143.43 0.80 o 6 2 0 42.50 31.77 0.34 o 7 2 0 0.66 0.19 0.09 o 8 2 0 73.78 69.63 0.62 o 9 2 0 379.42 374.80 2.25 o 10 2 0 53.67 47.29 0.70 o 11 2 0 57.66 56.71 0.87 o 12 2 0 8.07 7.98 0.49 o 13 2 0 0.55 0.18 0.27 o 1 3 0 14.93 11.56 0.16 o 2 3 0 620.08 654.58 2.85 o 3 3 0 5.92 6.61 0.15 o 4 3 0 189.91 232.97 1.19 o 5 3 0 67.31 52.17 0.48 o 6 3 0 63.55 52.50 0.49 o 7 3 0 0.03 0.04 0.08 o 8 3 0 45.32 52.04 0.54 o 9 3 0 25.78 29.38 0.57 o 10 3 0 34.18 37.12 0.76 o 11 3 0 0.35 0.81 0.24 o 12 3 0 0.11 0.97 0.30 o 13 3 0 0.72 0.65 0.34 o 0 4 0 1050.25 1094.27 7.09 o 1 4 0 2.21 0.95 0.10 o 2 4 0 183.54 181.76 1.06 o 3 4 0 457.25 491.18 2.60 o 4 4 0 24.39 30.96 0.38 o 5 4 0 44.19 43.42 0.46 o 6 4 0 12.54 7.85 0.25 o 7 4 0 84.14 87.94 0.84 o 8 4 0 139.38 138.11 1.29 o 9 4 0 124.03 124.60 1.60 o 10 4 0 22.60 27.14 0.73 o 11 4 0 13.19 14.80 0.63 o 12 4 0 0.91 1.00 0.38 o 1 5 0 14.72 19.20 0.37 o 2 5 0 1.67 2.00 0.16 o 3 5 0 107.63 107.64 0.82 o 4 5 0 101.74 102.25 0.82 o 5 5 0 29.70 25.79 0.41 o 6 5 0 437.25 425.54 2.75 o 7 5 0 220.27 221.20 1.93 o 8 5 0 116.58 108.83 1.47 o 9 5 0 6.71 6.64 0.48 o 10 5 0 11.33 12.19 0.60 o 11 5 0 4.94 4.27 0.48 o 0 6 0 138.21 159.40 2.13 o 1 6 0 782.39 781.36 5.03 o 2 6 0 127.72 125.79 1.31 o 3 6 0 28.87 46.84 0.75 o 4 6 0 0.93 1.56 0.22 o 5 6 0 34.77 29.68 0.60 o 6 6 0 24.25 30.10 0.70 o 7 6 0 12.59 11.73 0.67 o 8 6 0 4.23 4.49 0.41 o 9 6 0 26.07 24.02 0.91 o 10 6 0 6.34 9.72 0.63 o 1 7 0 152.66 159.41 1.71 o 2 7 0 7.48 7.03 0.45 o 3 7 0 14.75 19.16 0.63 o 4 7 0 0.86 -0.08 0.24 o 5 7 0 8.53 6.77 0.45 o 6 7 0 2.15 1.27 0.40 o 7 7 0 1.37 2.83 0.43 o 8 7 0 23.30 25.18 1.18 o 0 8 0 2.48 4.72 0.65 o 1 8 0 14.57 16.51 0.71 o 2 8 0 7.99 8.42 0.56 o 3 8 0 0.00 -0.24 0.35 o 4 8 0 0.02 1.50 0.36 o -13 0 1 0.06 0.34 0.38 o -11 0 1 54.50 45.83 1.14 o -9 0 1 182.24 179.63 1.85 o -7 0 1 921.09 1030.81 9.12 o -5 0 1 1671.37 1737.80 10.02 o -3 0 1 201.70 165.65 1.10 o -1 0 1 6.83 3.67 0.09 o 1 0 1 1574.84 1572.18 8.58 o 3 0 1 7526.73 7090.41 42.86 o 5 0 1 1206.10 1391.44 8.10 o 7 0 1 70.95 54.44 0.75 o 9 0 1 14.16 10.51 0.45 o 11 0 1 32.88 35.27 1.08 o 13 0 1 2.88 4.22 0.61 o -14 1 1 1.08 1.84 0.36 o -13 1 1 31.49 32.63 0.83 o -12 1 1 2.85 2.20 0.32 o -11 1 1 181.19 177.56 1.71 o -10 1 1 166.56 156.46 1.27 o -9 1 1 3.43 3.80 0.22 o -8 1 1 182.23 176.73 1.18 o -7 1 1 11.53 14.30 0.31 o -6 1 1 204.26 192.89 1.02 o -5 1 1 1182.06 1255.78 5.30 o -4 1 1 6.32 7.93 0.18 o -3 1 1 69.64 63.64 0.37 o -2 1 1 40.82 30.43 0.21 o -1 1 1 2375.96 2221.04 9.98 o 0 1 1 12274.28 10997.39 51.18 o 1 1 1 698.59 683.10 2.86 o 2 1 1 0.05 -0.06 0.06 o 3 1 1 338.79 320.36 1.46 o 4 1 1 1.34 1.09 0.07 o 5 1 1 0.33 1.26 0.09 o 6 1 1 217.58 238.96 1.25 o 7 1 1 65.75 65.37 0.55 o 8 1 1 112.96 96.72 0.77 o 9 1 1 599.31 582.11 3.18 o 10 1 1 20.62 17.58 0.49 o 11 1 1 204.01 202.52 2.13 o 12 1 1 12.51 10.46 0.52 o 13 1 1 11.16 8.48 0.50 o -13 2 1 0.02 0.19 0.28 o -12 2 1 5.62 4.04 0.38 o -11 2 1 1.36 0.43 0.24 o -10 2 1 0.11 0.19 0.18 o -9 2 1 45.38 51.67 0.56 o -8 2 1 84.81 93.07 0.76 o -7 2 1 221.24 247.00 1.46 o -6 2 1 65.32 75.24 0.53 o -5 2 1 8.19 7.35 0.15 o -4 2 1 239.85 251.02 1.21 o -3 2 1 321.22 331.63 1.66 o -2 2 1 432.56 460.09 2.21 o -1 2 1 91.85 84.49 0.49 o 0 2 1 1195.62 1263.05 5.25 o 1 2 1 0.00 -0.07 0.07 o 2 2 1 2873.69 2805.15 12.06 o 3 2 1 925.67 980.81 4.41 o 4 2 1 27.06 31.54 0.29 o 5 2 1 434.82 463.41 2.12 o 6 2 1 84.09 87.00 0.61 o 7 2 1 603.29 632.63 3.12 o 8 2 1 38.35 34.03 0.44 o 9 2 1 238.10 235.48 1.58 o 10 2 1 133.30 118.16 1.27 o 11 2 1 24.60 24.05 0.62 o 12 2 1 0.18 0.25 0.26 o 13 2 1 6.58 6.48 0.51 o -13 3 1 1.77 2.63 0.42 o -12 3 1 2.54 2.32 0.36 o -11 3 1 32.08 27.02 0.67 o -10 3 1 3.33 2.34 0.28 o -9 3 1 1.68 2.73 0.21 o -8 3 1 16.23 17.39 0.29 o -7 3 1 4.62 6.20 0.21 o -6 3 1 112.61 99.70 0.78 o -5 3 1 0.13 0.23 0.08 o -4 3 1 1.01 3.13 0.12 o -3 3 1 181.45 202.44 1.07 o -2 3 1 28.24 26.41 0.27 o -1 3 1 1.94 0.28 0.07 o 0 3 1 3.07 3.35 0.11 o 1 3 1 798.66 825.69 3.46 o 2 3 1 588.36 593.10 2.51 o 3 3 1 92.23 111.13 0.65 o 4 3 1 204.58 201.94 1.14 o 5 3 1 24.66 20.76 0.27 o 6 3 1 63.18 61.79 0.57 o 7 3 1 207.76 198.08 1.22 o 8 3 1 276.73 261.44 1.60 o 9 3 1 1456.94 1440.89 8.45 o 10 3 1 112.79 118.31 1.29 o 11 3 1 1.98 1.57 0.25 o 12 3 1 5.43 5.67 0.44 o -12 4 1 2.49 1.81 0.39 o -11 4 1 0.87 1.45 0.33 o -10 4 1 19.11 16.13 0.66 o -9 4 1 0.05 0.05 0.23 o -8 4 1 36.51 29.42 0.58 o -7 4 1 14.79 15.29 0.34 o -6 4 1 81.41 75.88 0.69 o -5 4 1 43.59 48.30 0.49 o -4 4 1 257.14 280.01 1.64 o -3 4 1 29.60 31.75 0.38 o -2 4 1 70.82 86.48 0.65 o -1 4 1 63.71 57.51 0.47 o 0 4 1 144.49 145.11 0.89 o 1 4 1 2106.49 2202.53 10.28 o 2 4 1 151.34 188.59 1.13 o 3 4 1 28.90 27.73 0.32 o 4 4 1 11.50 13.33 0.23 o 5 4 1 15.71 15.55 0.28 o 6 4 1 228.18 212.72 1.49 o 7 4 1 45.94 45.88 0.68 o 8 4 1 195.69 190.05 1.70 o 9 4 1 104.77 109.45 1.46 o 10 4 1 31.72 32.83 0.78 o 11 4 1 3.67 5.14 0.40 o 12 4 1 0.24 -0.20 0.30 o -11 5 1 77.48 84.87 1.51 o -10 5 1 1.59 0.86 0.33 o -9 5 1 35.90 35.79 0.87 o -8 5 1 3.44 3.44 0.32 o -7 5 1 29.94 26.87 0.59 o -6 5 1 8.82 9.53 0.33 o -5 5 1 138.01 140.89 1.09 o -4 5 1 6.14 6.59 0.29 o -3 5 1 90.21 97.57 0.76 o -2 5 1 34.29 37.55 0.49 o -1 5 1 115.50 122.40 0.96 o 0 5 1 41.26 44.18 0.54 o 1 5 1 38.84 42.88 0.50 o 2 5 1 23.70 21.14 0.41 o 3 5 1 10.69 12.16 0.33 o 4 5 1 65.95 73.42 0.71 o 5 5 1 159.96 163.13 1.33 o 6 5 1 78.33 68.06 0.80 o 7 5 1 25.41 26.18 0.87 o 8 5 1 0.00 0.17 0.26 o 9 5 1 35.66 38.78 0.90 o 10 5 1 194.58 210.41 2.26 o 11 5 1 0.16 0.10 0.39 o -10 6 1 50.13 53.78 1.31 o -9 6 1 0.35 -0.03 0.32 o -8 6 1 14.69 12.83 0.69 o -7 6 1 101.41 99.27 1.33 o -6 6 1 33.05 28.54 0.63 o -5 6 1 31.16 28.95 0.72 o -4 6 1 21.27 18.27 0.49 o -3 6 1 7.52 8.64 0.43 o -2 6 1 15.04 13.56 0.46 o -1 6 1 84.86 87.88 1.01 o 0 6 1 66.99 61.42 0.83 o 1 6 1 47.42 44.13 0.71 o 2 6 1 193.62 183.03 1.59 o 3 6 1 90.01 83.79 1.03 o 4 6 1 28.48 26.07 0.64 o 5 6 1 20.32 20.05 0.68 o 6 6 1 9.01 7.06 0.40 o 7 6 1 1.57 0.68 0.26 o 8 6 1 12.09 8.34 0.51 o 9 6 1 2.36 1.91 0.46 o -8 7 1 0.11 0.09 0.37 o -7 7 1 6.73 5.98 0.56 o -6 7 1 7.27 8.42 0.52 o -5 7 1 0.29 0.83 0.29 o -4 7 1 17.33 13.65 0.62 o -3 7 1 0.73 0.18 0.26 o -2 7 1 0.36 0.56 0.26 o -1 7 1 44.51 44.05 0.89 o 0 7 1 57.05 53.53 0.93 o 1 7 1 155.97 155.79 1.68 o 2 7 1 82.42 82.98 1.21 o 3 7 1 25.63 27.06 0.84 o 4 7 1 1.61 2.46 0.52 o 5 7 1 19.37 16.04 0.68 o 6 7 1 8.10 7.63 0.49 o 7 7 1 3.62 5.58 0.56 o -5 8 1 0.06 0.25 0.35 o -4 8 1 2.31 2.62 0.42 o -3 8 1 13.65 16.57 0.81 o -2 8 1 3.85 2.33 0.38 o -1 8 1 0.18 -0.04 0.29 o 0 8 1 19.31 18.43 0.71 o 1 8 1 37.56 39.56 0.99 o 2 8 1 3.58 3.42 0.41 o 3 8 1 37.26 44.35 1.12 o 4 8 1 0.17 0.36 0.38 o -14 0 2 10.08 12.50 0.89 o -12 0 2 6.07 6.18 0.57 o -10 0 2 155.91 145.98 1.65 o -8 0 2 68.26 80.19 1.12 o -6 0 2 41.75 38.34 0.48 o -4 0 2 5.20 1.20 0.10 o -2 0 2 2245.10 2126.63 12.45 o 0 0 2 1201.46 1087.62 5.99 o 2 0 2 42.39 49.20 0.37 o 4 0 2 1416.58 1452.75 8.12 o 6 0 2 308.30 336.77 2.30 o 8 0 2 16.16 12.85 0.35 o 10 0 2 157.77 148.33 2.06 o 12 0 2 0.42 0.84 0.39 o -14 1 2 3.86 4.00 0.44 o -13 1 2 2.32 1.96 0.37 o -12 1 2 38.07 37.25 0.76 o -11 1 2 55.78 58.52 0.89 o -10 1 2 102.63 107.30 1.00 o -9 1 2 235.22 214.38 1.45 o -8 1 2 392.52 398.81 2.25 o -7 1 2 471.70 472.84 2.36 o -6 1 2 174.84 184.67 0.95 o -5 1 2 0.16 0.14 0.06 o -4 1 2 323.10 338.42 1.55 o -3 1 2 294.77 256.14 1.20 o -2 1 2 83.97 75.89 0.43 o -1 1 2 6.15 5.83 0.10 o 0 1 2 81.88 77.43 0.38 o 1 1 2 10.82 11.17 0.09 o 2 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12 2 2 15.01 13.22 0.62 o 13 2 2 68.87 72.90 1.30 o -13 3 2 28.30 29.50 0.80 o -12 3 2 44.31 40.50 0.93 o -11 3 2 18.75 17.34 0.69 o -10 3 2 4.85 5.42 0.35 o -9 3 2 12.45 13.09 0.32 o -8 3 2 65.18 70.80 0.74 o -7 3 2 184.90 165.06 1.13 o -6 3 2 14.27 14.99 0.32 o -5 3 2 175.63 174.42 1.14 o -4 3 2 1188.51 1287.97 5.59 o -3 3 2 993.03 1090.21 4.90 o -2 3 2 236.15 261.58 1.39 o -1 3 2 49.56 66.29 0.40 o 0 3 2 97.74 113.65 0.58 o 1 3 2 284.42 318.12 1.39 o 2 3 2 478.63 553.66 2.44 o 3 3 2 89.88 92.90 0.56 o 4 3 2 267.82 278.21 1.50 o 5 3 2 196.57 194.56 1.19 o 6 3 2 0.04 0.48 0.09 o 7 3 2 33.07 30.74 0.39 o 8 3 2 18.79 24.42 0.37 o 9 3 2 12.31 10.55 0.41 o 10 3 2 74.05 70.30 0.99 o 11 3 2 34.46 37.95 0.86 o 12 3 2 4.65 2.69 0.38 o -12 4 2 176.68 194.66 2.32 o -11 4 2 13.08 11.94 0.62 o -10 4 2 90.77 90.39 1.36 o -9 4 2 18.83 19.74 0.60 o -8 4 2 64.97 60.93 0.83 o -7 4 2 99.71 86.26 0.81 o -6 4 2 413.86 427.95 2.47 o -5 4 2 13.71 12.91 0.32 o -4 4 2 171.54 172.57 1.24 o -3 4 2 86.19 79.15 0.68 o -2 4 2 200.55 199.82 1.12 o -1 4 2 166.66 163.09 1.04 o 0 4 2 14.06 16.46 0.28 o 1 4 2 166.59 176.27 1.04 o 2 4 2 157.05 156.37 1.02 o 3 4 2 14.99 15.16 0.25 o 4 4 2 271.38 279.38 1.58 o 5 4 2 58.12 51.98 0.49 o 6 4 2 21.63 22.32 0.45 o 7 4 2 52.55 50.94 0.69 o 8 4 2 56.20 55.70 0.73 o 9 4 2 80.64 83.65 1.18 o 10 4 2 31.76 35.22 0.81 o 11 4 2 1.03 0.21 0.29 o -11 5 2 42.39 44.20 1.13 o -10 5 2 78.60 79.02 1.40 o -9 5 2 7.90 9.22 0.53 o -8 5 2 30.32 27.08 0.62 o -7 5 2 58.37 49.94 0.78 o -6 5 2 59.36 50.03 0.66 o -5 5 2 11.54 7.41 0.26 o -4 5 2 10.39 9.93 0.32 o -3 5 2 2.02 1.43 0.14 o -2 5 2 76.51 64.20 0.71 o -1 5 2 53.88 55.28 0.65 o 0 5 2 39.92 40.51 0.49 o 1 5 2 24.47 26.90 0.44 o 2 5 2 89.76 91.33 0.76 o 3 5 2 8.04 8.54 0.24 o 4 5 2 0.00 0.06 0.11 o 5 5 2 9.22 8.42 0.36 o 6 5 2 218.22 200.32 1.71 o 7 5 2 13.76 12.92 0.50 o 8 5 2 104.84 106.93 1.44 o 9 5 2 51.73 57.16 1.07 o 10 5 2 42.47 44.37 0.96 o -10 6 2 0.05 -0.04 0.32 o -9 6 2 1.89 1.49 0.40 o -8 6 2 5.94 4.39 0.48 o 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