#------------------------------------------------------------------------------ #$Date: 2016-06-18 04:39:45 +0300 (Sat, 18 Jun 2016) $ #$Revision: 183684 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543472.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_1543472 _cell_angle_alpha 87.354 _cell_angle_beta 82.381 _cell_angle_gamma 85.283 _cell_length_a 4.7310 _cell_length_b 11.9082 _cell_length_c 13.2907 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file hb4050Isup2.hkl _cod_data_source_block I _shelx_title ' JTM602_0m_4_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.14 _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 1225.23 1090.62 29.94 o 2 0 0 1.97 2.51 0.85 o 3 0 0 715.74 740.37 17.28 o 4 0 0 15.81 13.76 1.00 o 5 0 0 30.84 28.38 1.21 o -5 1 0 41.27 41.80 1.51 o -4 1 0 12.81 14.47 1.00 o -3 1 0 179.72 186.58 4.72 o -2 1 0 131.28 124.08 4.82 o -1 1 0 4080.18 3517.31 96.20 o 0 1 0 1520.39 1306.48 35.82 o 1 1 0 2084.66 1889.87 51.84 o 2 1 0 346.75 369.23 8.14 o 3 1 0 0.06 0.95 0.85 o 4 1 0 8.79 8.09 1.21 o 5 1 0 0.76 0.45 0.80 o -5 2 0 1.98 1.96 0.85 o -4 2 0 3.35 5.48 0.85 o -3 2 0 24.64 31.80 1.86 o -2 2 0 19.46 14.12 1.26 o -1 2 0 250.44 259.47 7.18 o 0 2 0 92.59 83.29 2.36 o 1 2 0 254.47 235.15 6.53 o 2 2 0 828.93 781.42 20.50 o 3 2 0 362.88 319.50 7.89 o 4 2 0 105.48 108.71 3.06 o 5 2 0 185.58 181.80 4.57 o -5 3 0 2.23 2.66 0.85 o -4 3 0 10.98 10.60 1.00 o -3 3 0 324.30 320.96 6.43 o -2 3 0 103.48 96.80 2.81 o -1 3 0 29.14 38.58 1.71 o 0 3 0 332.26 318.09 8.79 o 1 3 0 2589.79 2287.38 62.84 o 2 3 0 45.18 44.81 1.21 o 3 3 0 4.33 4.67 0.75 o 4 3 0 148.55 161.26 4.27 o 5 3 0 118.45 116.50 4.82 o -5 4 0 112.43 103.03 3.62 o -4 4 0 71.11 68.82 2.96 o -3 4 0 135.01 132.92 3.62 o -2 4 0 421.91 413.89 16.33 o -1 4 0 150.77 157.39 4.47 o 0 4 0 1823.58 1657.98 64.55 o 1 4 0 236.18 272.53 7.64 o 2 4 0 8.17 8.54 0.60 o 3 4 0 32.75 28.03 1.71 o 4 4 0 7.36 5.73 1.11 o 5 4 0 5.27 4.77 1.00 o -5 5 0 39.43 34.01 1.51 o -4 5 0 131.05 135.89 3.06 o -3 5 0 21.03 17.53 1.41 o -2 5 0 700.91 663.16 12.06 o -1 5 0 528.37 514.21 14.32 o 0 5 0 255.01 247.26 6.98 o 1 5 0 312.74 295.69 8.34 o 2 5 0 1896.35 1907.85 49.98 o 3 5 0 575.33 599.41 21.75 o 4 5 0 220.42 220.74 8.59 o 5 5 0 80.43 75.55 3.32 o -5 6 0 8.14 7.33 0.70 o -4 6 0 14.91 19.09 1.00 o -3 6 0 95.75 100.37 2.91 o -2 6 0 101.98 101.12 2.26 o -1 6 0 9.55 12.71 1.31 o 0 6 0 0.49 1.11 0.45 o 1 6 0 188.29 193.56 5.43 o 2 6 0 192.94 215.16 6.03 o 3 6 0 247.31 259.32 9.85 o 4 6 0 1.33 3.92 1.21 o 5 6 0 13.29 13.16 1.26 o -4 7 0 20.84 19.69 0.90 o -3 7 0 7.33 7.69 1.16 o -2 7 0 113.52 126.04 3.37 o -1 7 0 108.94 108.41 3.22 o 0 7 0 119.37 122.02 5.43 o 1 7 0 431.38 402.69 13.92 o 2 7 0 62.37 77.82 2.41 o 3 7 0 13.00 11.25 0.95 o 4 7 0 210.65 210.09 5.58 o 5 7 0 214.36 212.80 8.04 o -4 8 0 56.32 52.09 1.31 o -3 8 0 62.21 67.06 2.21 o -2 8 0 10.78 10.45 1.11 o -1 8 0 0.73 1.51 0.90 o 0 8 0 4.85 8.04 1.05 o 1 8 0 1.00 2.76 1.36 o 2 8 0 198.66 188.79 5.07 o 3 8 0 40.41 42.15 1.66 o 4 8 0 31.74 28.03 1.26 o -4 9 0 9.00 8.79 0.65 o -3 9 0 62.88 69.02 1.71 o -2 9 0 175.84 182.00 4.62 o -1 9 0 1320.50 1345.41 24.41 o 0 9 0 555.48 588.16 13.61 o 1 9 0 16.48 18.39 1.21 o 2 9 0 7.22 9.19 1.21 o 3 9 0 32.49 33.41 1.51 o 4 9 0 1.72 1.71 1.00 o -3 10 0 31.89 30.59 1.00 o -2 10 0 146.90 159.45 4.12 o -1 10 0 890.26 907.66 17.03 o 0 10 0 378.87 402.19 9.54 o 1 10 0 130.98 134.73 3.62 o 2 10 0 158.50 123.98 5.38 o 3 10 0 1.44 2.56 1.21 o 4 10 0 41.94 40.79 1.86 o -3 11 0 44.88 44.71 1.41 o -2 11 0 58.17 61.74 1.96 o -1 11 0 467.69 506.02 9.70 o 0 11 0 0.68 2.06 0.90 o 1 11 0 23.81 22.96 1.26 o 2 11 0 288.57 277.55 9.95 o 3 11 0 20.22 20.85 1.41 o 4 11 0 15.99 13.56 1.00 o -3 12 0 39.98 39.49 1.21 o -2 12 0 41.02 40.14 1.36 o -1 12 0 37.11 34.56 1.16 o 0 12 0 5.51 5.83 0.85 o 1 12 0 1.22 2.61 1.00 o 2 12 0 3.45 4.37 1.41 o 3 12 0 73.58 64.60 2.66 o -2 13 0 12.57 9.95 0.65 o -1 13 0 103.42 98.61 2.61 o 0 13 0 78.74 78.27 1.81 o 1 13 0 60.10 61.19 1.86 o 2 13 0 68.99 64.65 2.71 o 3 13 0 18.12 19.99 1.11 o -1 14 0 1.43 2.71 0.65 o 0 14 0 63.59 61.79 1.76 o 1 14 0 46.98 46.42 2.06 o 2 14 0 7.68 5.63 0.75 o -2 -14 1 3.50 3.37 0.80 o -1 -14 1 6.73 4.22 0.75 o 0 -14 1 21.37 21.65 1.31 o 1 -14 1 0.01 0.30 0.80 o -3 -13 1 0.85 0.40 0.80 o -2 -13 1 0.41 1.21 1.00 o -1 -13 1 51.67 53.95 1.71 o 0 -13 1 33.92 31.15 1.05 o 1 -13 1 42.62 42.65 1.41 o 2 -13 1 23.18 22.25 0.90 o -3 -12 1 365.28 335.88 11.55 o -2 -12 1 271.52 262.58 9.29 o -1 -12 1 44.58 42.35 1.56 o 0 -12 1 103.24 98.46 2.26 o 1 -12 1 18.43 17.23 1.05 o 2 -12 1 46.84 44.41 1.46 o 3 -12 1 0.90 0.90 0.70 o -4 -11 1 7.62 6.68 0.80 o -3 -11 1 46.14 43.40 2.11 o -2 -11 1 206.69 205.82 5.12 o -1 -11 1 0.65 1.86 1.05 o 0 -11 1 29.76 33.56 1.26 o 1 -11 1 32.44 34.61 1.31 o 2 -11 1 33.54 35.42 1.46 o 3 -11 1 47.30 48.73 1.51 o -4 -10 1 13.94 13.01 1.00 o -3 -10 1 51.03 43.00 2.21 o -2 -10 1 4.28 6.43 1.00 o -1 -10 1 177.00 178.89 4.57 o 0 -10 1 1280.53 1256.95 23.36 o 1 -10 1 36.90 38.93 1.36 o 2 -10 1 174.39 193.51 4.87 o 3 -10 1 0.18 1.00 0.70 o -4 -9 1 0.31 1.71 0.85 o -3 -9 1 39.44 36.52 1.56 o -2 -9 1 149.37 173.61 4.97 o -1 -9 1 169.98 173.61 6.53 o 0 -9 1 11.70 12.06 1.11 o 1 -9 1 160.55 158.44 3.42 o 2 -9 1 379.58 399.68 9.34 o 3 -9 1 21.27 24.11 1.00 o 4 -9 1 5.80 4.57 0.65 o -4 -8 1 59.67 56.57 1.91 o -3 -8 1 0.73 1.81 1.11 o -2 -8 1 236.11 221.59 5.88 o -1 -8 1 91.22 88.52 3.77 o 0 -8 1 203.26 192.00 4.77 o 1 -8 1 716.95 706.92 16.23 o 2 -8 1 106.27 105.60 2.96 o 3 -8 1 11.94 12.56 0.90 o 4 -8 1 30.47 30.74 1.21 o -4 -7 1 106.22 110.52 3.22 o -3 -7 1 267.99 262.28 10.00 o -2 -7 1 109.34 99.17 2.86 o -1 -7 1 44.57 41.95 1.66 o 0 -7 1 144.33 135.99 6.03 o 1 -7 1 111.49 107.00 4.07 o 2 -7 1 114.62 117.00 3.16 o 3 -7 1 182.81 191.80 3.87 o 4 -7 1 55.66 53.70 1.46 o -5 -6 1 58.11 59.08 2.76 o -4 -6 1 18.65 17.73 1.05 o -3 -6 1 1.37 2.11 1.51 o -2 -6 1 58.37 59.23 2.71 o -1 -6 1 224.11 259.12 7.13 o 0 -6 1 644.17 638.75 25.12 o 1 -6 1 213.13 190.85 7.99 o 2 -6 1 127.01 121.32 3.32 o 3 -6 1 2.52 2.66 1.21 o 4 -6 1 202.58 209.78 5.12 o 5 -6 1 135.72 125.84 4.12 o -5 -5 1 159.08 155.68 6.13 o -4 -5 1 1.62 5.32 1.76 o -3 -5 1 21.27 24.57 1.66 o -2 -5 1 2035.61 2016.01 52.70 o -1 -5 1 230.67 189.19 4.32 o 0 -5 1 435.27 443.88 12.36 o 1 -5 1 44.87 36.92 1.41 o 2 -5 1 3018.24 2811.64 69.43 o 3 -5 1 11.92 11.15 1.26 o 4 -5 1 0.66 1.66 0.90 o 5 -5 1 6.23 5.73 0.70 o -5 -4 1 80.14 79.67 3.52 o -4 -4 1 18.01 18.74 1.56 o -3 -4 1 86.29 87.96 2.66 o -2 -4 1 241.01 243.84 5.53 o -1 -4 1 49.15 60.43 1.86 o 0 -4 1 734.07 680.84 18.74 o 1 -4 1 9.93 8.84 0.55 o 2 -4 1 321.35 329.65 7.38 o 3 -4 1 10.24 13.66 1.11 o 4 -4 1 47.85 46.57 1.81 o 5 -4 1 14.29 12.56 1.00 o -5 -3 1 93.05 87.91 3.77 o -4 -3 1 100.63 99.47 4.32 o -3 -3 1 7.78 5.83 0.85 o -2 -3 1 30.53 35.17 1.00 o -1 -3 1 14.50 20.80 0.75 o 0 -3 1 184.97 174.62 4.92 o 1 -3 1 341.10 331.91 9.19 o 2 -3 1 26.00 22.61 1.36 o 3 -3 1 112.14 106.00 2.46 o 4 -3 1 446.12 457.45 10.95 o 5 -3 1 187.86 185.57 6.13 o -5 -2 1 161.69 160.65 6.38 o -4 -2 1 433.49 461.57 9.09 o -3 -2 1 146.93 148.50 4.12 o -2 -2 1 205.47 188.94 4.22 o -1 -2 1 880.73 844.56 23.21 o 0 -2 1 18.68 15.92 0.55 o 1 -2 1 1.13 1.00 0.30 o 2 -2 1 891.84 898.37 23.56 o 3 -2 1 212.86 214.51 5.38 o 4 -2 1 55.74 59.78 2.01 o 5 -2 1 4.61 4.02 0.75 o -5 -1 1 1.61 2.96 0.90 o -4 -1 1 15.38 19.89 1.05 o -3 -1 1 26.25 25.27 1.05 o -2 -1 1 58.58 72.19 3.01 o -1 -1 1 3290.14 3032.93 82.99 o 0 -1 1 0.21 0.85 0.10 o 1 -1 1 57.53 71.08 2.06 o 2 -1 1 773.46 779.86 16.98 o 3 -1 1 587.98 644.88 15.12 o 4 -1 1 9.12 8.89 0.95 o 5 -1 1 41.18 38.88 1.41 o -5 0 1 17.31 16.48 1.00 o -4 0 1 29.29 32.70 1.31 o -3 0 1 26.79 27.83 1.26 o -2 0 1 153.67 165.43 6.23 o 1 0 1 132.03 134.58 3.77 o 2 0 1 11.02 15.22 0.55 o 3 0 1 0.99 2.66 1.21 o 4 0 1 41.79 43.00 1.66 o 5 0 1 72.80 76.31 2.21 o -5 1 1 4.45 5.17 0.85 o -4 1 1 50.48 49.88 1.81 o -3 1 1 135.02 134.03 5.32 o -2 1 1 139.72 118.71 4.62 o 0 1 1 676.46 623.93 17.18 o 1 1 1 148.95 126.39 3.57 o 2 1 1 85.68 93.64 2.21 o 3 1 1 84.39 76.31 2.26 o 4 1 1 82.54 95.60 2.76 o 5 1 1 63.42 60.63 1.86 o -5 2 1 27.10 28.84 1.51 o -4 2 1 132.70 138.80 3.77 o -3 2 1 49.81 47.17 1.61 o -2 2 1 0.10 0.85 1.36 o -1 2 1 230.00 230.13 6.33 o 0 2 1 4214.17 3447.73 94.49 o 1 2 1 2619.17 2414.83 66.36 o 2 2 1 8.91 7.54 0.55 o 3 2 1 673.83 700.64 16.33 o 4 2 1 0.81 2.41 0.90 o 5 2 1 13.73 14.57 0.90 o -5 3 1 20.68 18.84 1.21 o -4 3 1 72.97 75.00 2.31 o -3 3 1 85.81 83.94 2.56 o -1 3 1 151.71 146.64 4.12 o 0 3 1 1007.82 926.20 25.47 o 1 3 1 1476.48 1329.84 36.62 o 2 3 1 212.50 196.62 4.47 o 3 3 1 113.67 118.96 3.27 o 4 3 1 351.79 370.19 8.94 o 5 3 1 37.21 34.86 1.36 o -5 4 1 30.74 31.45 1.51 o -4 4 1 27.41 31.10 1.46 o -3 4 1 366.36 362.60 8.49 o -2 4 1 310.58 274.84 10.85 o -1 4 1 9.05 12.21 0.55 o 0 4 1 41.82 43.25 1.36 o 1 4 1 514.63 525.16 14.52 o 2 4 1 14.16 15.82 0.70 o 3 4 1 4.23 6.13 0.85 o 4 4 1 192.31 194.51 4.97 o 5 4 1 150.56 142.97 5.73 o -5 5 1 0.72 0.00 0.60 o -4 5 1 5.61 5.22 0.95 o -3 5 1 21.55 17.98 1.36 o -2 5 1 0.14 1.66 1.05 o -1 5 1 0.37 0.35 0.30 o 0 5 1 170.36 97.41 4.12 o 1 5 1 1433.72 1319.49 36.27 o 2 5 1 14.81 14.72 0.90 o 3 5 1 30.58 29.64 1.81 o 4 5 1 95.53 97.66 2.96 o 5 5 1 269.32 268.16 10.10 o -5 6 1 3.76 2.91 0.55 o -4 6 1 21.61 22.96 1.16 o -3 6 1 580.67 611.67 13.97 o -2 6 1 167.00 160.85 3.37 o -1 6 1 140.59 123.63 3.82 o 0 6 1 11.91 4.02 0.65 o 1 6 1 1724.62 1751.92 68.02 o 2 6 1 73.69 66.86 2.11 o 3 6 1 51.38 53.75 1.91 o 4 6 1 645.36 678.18 16.78 o 5 6 1 35.51 43.15 2.26 o -4 7 1 4.41 5.38 0.75 o -3 7 1 68.86 65.71 2.16 o -2 7 1 8.97 7.69 0.85 o -1 7 1 50.87 47.77 1.31 o 0 7 1 15.25 23.91 1.81 o 1 7 1 5.81 4.87 1.36 o 2 7 1 79.71 92.28 2.76 o 3 7 1 202.75 212.45 5.63 o 4 7 1 125.39 131.22 3.67 o 5 7 1 51.95 49.33 2.51 o -4 8 1 3.15 3.87 0.65 o -3 8 1 57.66 65.21 2.11 o 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1 22.15 19.19 1.26 o -2 13 1 1.96 2.11 0.70 o -1 13 1 21.63 20.95 0.85 o 0 13 1 10.60 9.29 0.70 o 1 13 1 49.89 49.48 1.66 o 2 13 1 196.32 176.43 6.38 o 3 13 1 108.34 117.10 4.22 o -1 14 1 51.01 49.23 1.41 o 0 14 1 64.86 65.11 1.51 o 1 14 1 11.76 13.36 1.05 o 2 14 1 0.45 0.00 0.90 o -2 -14 2 58.24 58.07 2.31 o -1 -14 2 0.45 1.71 0.90 o 0 -14 2 288.28 248.82 7.89 o 1 -14 2 0.97 2.81 0.80 o -2 -13 2 44.63 48.08 2.11 o -1 -13 2 184.79 182.31 4.47 o 0 -13 2 74.01 68.72 2.06 o 1 -13 2 60.07 61.14 1.76 o 2 -13 2 34.72 33.71 1.11 o -3 -12 2 2.92 2.96 0.70 o -2 -12 2 1.59 3.01 0.85 o -1 -12 2 6.95 8.24 0.90 o 0 -12 2 6.23 8.69 0.85 o 1 -12 2 11.20 11.00 0.95 o 2 -12 2 19.48 17.18 0.90 o 3 -12 2 6.71 6.38 0.85 o -4 -11 2 81.12 71.99 2.71 o -3 -11 2 139.35 134.63 5.02 o -2 -11 2 80.31 85.80 2.46 o -1 -11 2 42.96 42.00 1.61 o 0 -11 2 4.34 4.57 0.90 o 1 -11 2 266.19 293.88 7.03 o 2 -11 2 131.14 132.02 3.42 o 3 -11 2 95.93 89.77 2.36 o -4 -10 2 22.13 21.45 1.21 o -3 -10 2 479.53 448.00 15.42 o -2 -10 2 6.74 5.73 1.21 o -1 -10 2 14.63 16.28 1.11 o 0 -10 2 1373.76 1399.52 25.92 o 1 -10 2 2.79 5.43 1.05 o 2 -10 2 24.68 27.33 1.36 o 3 -10 2 1.62 3.47 0.95 o -4 -9 2 4.50 3.16 0.75 o -3 -9 2 28.29 30.29 1.41 o -2 -9 2 95.20 102.58 3.11 o -1 -9 2 545.14 540.99 18.59 o 0 -9 2 497.83 490.70 11.76 o 1 -9 2 2.01 4.62 1.05 o 2 -9 2 275.46 298.15 7.13 o 3 -9 2 69.47 66.41 1.66 o 4 -9 2 3.32 4.72 0.70 o -4 -8 2 37.18 34.86 1.41 o -3 -8 2 47.06 47.72 1.81 o -2 -8 2 12.89 13.56 1.11 o -1 -8 2 391.04 406.36 10.25 o 0 -8 2 735.83 704.15 23.91 o 1 -8 2 45.52 48.98 1.81 o 2 -8 2 360.65 366.47 8.64 o 3 -8 2 237.03 262.03 5.07 o 4 -8 2 17.40 16.03 0.85 o -4 -7 2 0.69 2.31 1.00 o -3 -7 2 133.91 132.87 3.72 o -2 -7 2 135.39 123.08 3.37 o -1 -7 2 6.71 7.64 0.85 o 1 -7 2 59.32 50.44 1.81 o 2 -7 2 31.49 36.02 1.56 o 3 -7 2 15.58 14.67 1.00 o 4 -7 2 117.07 110.82 2.91 o -5 -6 2 115.92 109.26 4.07 o -4 -6 2 168.59 166.88 6.73 o -3 -6 2 134.08 135.39 3.72 o -2 -6 2 96.06 87.81 2.56 o -1 -6 2 440.58 466.44 12.46 o 0 -6 2 82.24 91.33 2.81 o 1 -6 2 768.98 818.14 32.15 o 2 -6 2 187.62 183.11 4.57 o 3 -6 2 129.00 139.71 3.01 o 4 -6 2 63.68 62.79 1.96 o 5 -6 2 150.01 132.07 4.27 o -5 -5 2 32.24 32.60 1.36 o -4 -5 2 3.11 3.22 0.90 o -3 -5 2 43.03 49.93 1.91 o -2 -5 2 1.78 3.52 0.90 o -1 -5 2 3.87 2.56 0.40 o 0 -5 2 646.02 619.00 17.18 o 1 -5 2 421.86 402.54 11.30 o 2 -5 2 497.59 496.13 12.66 o 3 -5 2 275.60 278.36 5.43 o 4 -5 2 17.89 20.04 1.21 o 5 -5 2 41.49 39.33 1.66 o -5 -4 2 64.44 67.17 3.01 o -4 -4 2 192.37 189.14 7.49 o -3 -4 2 960.26 966.69 18.59 o -2 -4 2 1783.54 1692.74 36.62 o -1 -4 2 948.53 858.08 18.74 o 0 -4 2 29.11 30.39 1.05 o 1 -4 2 1561.37 1443.57 39.59 o 2 -4 2 327.73 293.68 8.39 o 3 -4 2 78.94 84.40 2.06 o 4 -4 2 44.70 48.48 1.51 o 5 -4 2 34.97 29.64 1.46 o -5 -3 2 0.67 0.85 1.36 o -4 -3 2 2.74 4.32 1.16 o -3 -3 2 50.70 45.56 1.46 o -2 -3 2 1367.61 1372.49 29.69 o -1 -3 2 449.64 455.19 12.56 o 0 -3 2 108.39 108.81 3.11 o 1 -3 2 1892.01 1718.82 47.17 o 2 -3 2 888.98 889.93 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