#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:08:08 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020809.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_2020809 _cell_angle_alpha 93.348 _cell_angle_beta 103.091 _cell_angle_gamma 115.566 _cell_length_a 6.8304 _cell_length_b 7.0075 _cell_length_c 12.3042 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7485 _cod_data_source_file ov3090IIsup3.hkl _cod_data_source_block II _shelx_title ' d8-1211_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.06 _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 0 106.51 109.63 1.89 o 2 0 0 229.59 200.29 3.00 o 3 0 0 474.97 514.00 7.59 o 4 0 0 181.13 178.07 4.00 o 5 0 0 27.87 24.86 0.61 o 6 0 0 43.62 45.60 0.85 o 7 0 0 3.41 3.27 0.67 o -8 1 0 65.32 70.92 2.12 o -7 1 0 0.11 -0.16 0.37 o -6 1 0 3.35 3.34 0.71 o -5 1 0 220.33 221.91 4.03 o -4 1 0 154.76 173.92 3.15 o -3 1 0 94.44 96.13 1.79 o -2 1 0 10.35 15.60 0.72 o -1 1 0 10.57 8.60 0.20 o 0 1 0 4.51 3.32 0.07 o 2 1 0 223.93 223.65 2.73 o 3 1 0 391.08 386.16 4.69 o 4 1 0 221.35 233.91 2.94 o 5 1 0 20.23 20.23 0.52 o 6 1 0 64.66 64.27 1.13 o 7 1 0 3.15 3.65 0.72 o -8 2 0 27.46 29.97 2.30 o -7 2 0 7.13 6.97 0.79 o -6 2 0 261.96 251.50 4.57 o -5 2 0 3.80 3.83 0.35 o -4 2 0 47.78 48.73 1.06 o -3 2 0 102.65 119.64 1.87 o -2 2 0 36.53 50.79 0.68 o -1 2 0 18.30 14.86 0.23 o 0 2 0 495.78 456.98 5.48 o 1 2 0 132.76 130.59 1.56 o 2 2 0 1352.94 1232.94 12.70 o 3 2 0 2.33 1.26 0.15 o 4 2 0 3.20 2.67 0.24 o 5 2 0 59.18 59.04 1.06 o 6 2 0 0.24 -0.01 0.36 o -8 3 0 112.12 116.64 2.93 o -7 3 0 236.70 231.41 4.65 o -6 3 0 624.20 599.67 8.95 o -5 3 0 170.14 157.98 2.52 o -4 3 0 25.26 22.09 0.45 o -3 3 0 720.12 695.27 8.32 o -2 3 0 5.69 6.37 0.17 o -1 3 0 667.85 647.33 6.73 o 0 3 0 48.77 46.09 0.59 o 1 3 0 16.76 21.10 0.35 o 2 3 0 21.92 26.01 0.42 o 3 3 0 559.65 575.28 6.04 o 4 3 0 24.23 23.27 0.61 o 5 3 0 161.77 164.64 2.79 o 6 3 0 61.08 60.52 1.76 o -8 4 0 11.28 12.82 1.91 o -7 4 0 19.42 18.98 0.48 o -6 4 0 46.70 40.03 0.78 o -5 4 0 860.20 823.57 10.88 o -4 4 0 100.14 101.54 1.45 o -3 4 0 179.41 178.95 2.28 o -2 4 0 589.68 593.57 6.22 o -1 4 0 3.58 3.02 0.18 o 0 4 0 605.43 613.17 6.42 o 1 4 0 57.16 54.68 0.73 o 2 4 0 120.85 116.07 1.38 o 3 4 0 2.71 3.13 0.27 o 4 4 0 0.62 0.87 0.29 o 5 4 0 5.36 6.81 0.88 o -8 5 0 185.54 200.51 3.93 o -7 5 0 26.92 26.42 0.62 o -6 5 0 2.71 3.03 0.40 o -5 5 0 248.10 266.36 4.14 o -4 5 0 4.09 3.43 0.26 o -3 5 0 95.06 87.84 1.16 o -2 5 0 59.29 61.18 0.82 o -1 5 0 21.46 21.31 0.42 o 0 5 0 19.38 19.51 0.41 o 1 5 0 55.86 57.72 0.92 o 2 5 0 4.82 5.03 0.36 o 3 5 0 38.08 38.50 0.74 o 4 5 0 10.67 10.96 1.28 o -8 6 0 204.59 204.84 5.64 o -7 6 0 1.47 0.04 0.34 o -6 6 0 47.53 45.72 1.05 o -5 6 0 0.01 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0.88 o 3 -8 1 91.41 90.93 2.14 o 4 -8 1 102.79 105.71 2.22 o 5 -8 1 7.85 6.06 0.71 o 6 -8 1 22.43 20.07 0.82 o 7 -8 1 5.34 6.69 1.22 o -2 -7 1 1.99 2.23 0.52 o -1 -7 1 78.60 72.94 1.64 o 0 -7 1 12.35 13.72 0.64 o 1 -7 1 0.91 0.22 0.26 o 2 -7 1 53.36 53.49 1.08 o 3 -7 1 4.92 4.56 0.42 o 4 -7 1 47.60 49.36 0.94 o 5 -7 1 65.16 71.50 1.18 o 6 -7 1 0.59 0.78 0.40 o 7 -7 1 27.61 26.97 1.26 o 8 -7 1 158.80 165.06 5.83 o -3 -6 1 0.03 0.82 0.56 o -2 -6 1 26.44 27.59 0.82 o -1 -6 1 24.61 24.26 0.68 o 0 -6 1 319.32 326.67 4.15 o 1 -6 1 5.66 6.08 0.39 o 2 -6 1 290.39 296.74 3.78 o 3 -6 1 68.37 68.79 1.01 o 4 -6 1 5.07 4.65 0.35 o 5 -6 1 687.28 693.87 8.44 o 6 -6 1 54.25 51.38 1.12 o 7 -6 1 15.14 16.72 0.95 o 8 -6 1 4.84 4.36 0.80 o -4 -5 1 4.07 3.95 0.65 o -3 -5 1 180.23 181.81 3.34 o -2 -5 1 19.54 19.48 0.49 o -1 -5 1 25.45 25.16 0.66 o 0 -5 1 29.74 28.70 0.50 o 1 -5 1 127.24 137.93 1.61 o 2 -5 1 0.20 0.13 0.16 o 3 -5 1 244.25 255.53 2.99 o 4 -5 1 0.05 0.00 0.13 o 5 -5 1 97.22 92.06 1.81 o 6 -5 1 374.06 358.66 5.48 o 7 -5 1 188.22 193.82 3.68 o 8 -5 1 71.24 76.26 2.31 o -5 -4 1 23.39 21.92 1.01 o -4 -4 1 10.61 10.51 0.70 o -3 -4 1 2.34 2.80 0.29 o -2 -4 1 125.08 121.06 1.53 o -1 -4 1 74.07 74.75 0.93 o 0 -4 1 301.84 307.73 3.53 o 1 -4 1 3.56 2.69 0.17 o 2 -4 1 4.50 1.91 0.16 o 3 -4 1 36.96 46.32 0.71 o 4 -4 1 149.79 148.03 1.90 o 5 -4 1 17.75 17.18 0.44 o 6 -4 1 123.26 111.93 3.20 o 7 -4 1 5.59 8.29 0.59 o 8 -4 1 5.73 8.08 0.96 o -6 -3 1 50.21 50.56 1.58 o -5 -3 1 21.24 23.08 0.76 o -4 -3 1 76.73 77.61 1.47 o -3 -3 1 312.42 310.53 3.33 o -2 -3 1 96.97 99.96 1.24 o 0 -3 1 0.08 -0.03 0.06 o 1 -3 1 206.61 191.50 2.39 o 2 -3 1 4.76 7.30 0.18 o 3 -3 1 119.57 118.59 1.51 o 4 -3 1 104.63 120.94 1.73 o 5 -3 1 350.82 354.56 4.78 o 6 -3 1 1.17 0.59 0.20 o 7 -3 1 9.02 8.95 0.76 o 8 -3 1 108.51 112.29 4.61 o -6 -2 1 24.46 25.19 0.79 o -5 -2 1 16.83 15.51 0.51 o -4 -2 1 81.42 80.48 1.15 o -3 -2 1 172.00 176.77 2.24 o -2 -2 1 45.39 35.01 0.45 o -1 -2 1 48.99 47.04 0.61 o 1 -2 1 75.35 76.29 0.91 o 2 -2 1 282.65 259.44 3.43 o 3 -2 1 512.03 566.38 9.60 o 4 -2 1 163.19 174.17 2.65 o 5 -2 1 24.63 21.08 0.54 o 6 -2 1 34.41 34.68 1.09 o 7 -2 1 6.25 3.89 0.61 o 8 -2 1 67.90 68.74 3.31 o -7 -1 1 9.72 9.96 0.70 o -6 -1 1 8.39 8.38 0.40 o -5 -1 1 59.14 59.90 0.98 o -4 -1 1 130.10 140.06 1.99 o -3 -1 1 23.28 22.65 0.40 o -2 -1 1 2.82 3.91 0.15 o -1 -1 1 194.50 196.46 2.20 o 0 -1 1 29.42 30.24 0.65 o 2 -1 1 300.63 274.23 7.92 o 3 -1 1 189.14 203.29 3.07 o 4 -1 1 416.02 413.51 18.29 o 5 -1 1 1.53 2.19 0.31 o 6 -1 1 47.32 48.48 1.10 o 7 -1 1 0.00 -0.18 0.41 o 8 -1 1 3.08 5.78 1.80 o -8 0 1 40.72 44.80 2.36 o -7 0 1 38.53 37.03 1.34 o -6 0 1 261.83 246.16 8.63 o -5 0 1 1.59 1.52 0.27 o -4 0 1 2.31 2.27 0.29 o -3 0 1 140.20 152.58 2.73 o -2 0 1 215.91 240.93 4.14 o -1 0 1 60.44 54.97 0.97 o 1 0 1 115.92 103.74 1.09 o 3 0 1 17.66 18.02 0.32 o 4 0 1 92.73 85.22 1.16 o 5 0 1 114.65 111.50 1.66 o 6 0 1 12.37 13.70 0.49 o 7 0 1 20.86 20.76 0.80 o -8 1 1 104.31 96.33 6.53 o -7 1 1 161.95 158.57 3.08 o -6 1 1 615.26 592.50 10.24 o -5 1 1 116.10 107.40 2.09 o -4 1 1 90.04 79.87 1.57 o -3 1 1 1011.21 951.21 16.05 o -2 1 1 16.01 22.25 0.87 o 0 1 1 109.27 97.67 1.04 o 1 1 1 29.42 29.00 0.36 o 2 1 1 34.19 41.55 0.50 o 3 1 1 1169.50 1138.68 13.57 o 4 1 1 53.24 50.38 0.77 o 5 1 1 312.74 309.99 4.31 o 6 1 1 107.67 103.29 1.65 o 7 1 1 10.98 11.38 0.83 o -8 2 1 22.17 24.52 1.19 o -7 2 1 7.49 8.45 0.65 o -6 2 1 8.18 5.11 0.48 o -5 2 1 621.64 582.54 10.03 o -4 2 1 438.13 439.55 9.36 o -3 2 1 312.37 305.37 5.22 o -2 2 1 811.38 812.52 11.87 o -1 2 1 23.68 18.99 0.27 o 0 2 1 1121.59 990.44 17.62 o 1 2 1 133.91 124.18 1.36 o 2 2 1 328.02 314.45 3.33 o 3 2 1 6.67 5.17 0.25 o 4 2 1 54.73 54.01 0.87 o 5 2 1 0.02 0.15 0.24 o 6 2 1 14.35 16.25 0.79 o -8 3 1 134.14 150.75 3.66 o -7 3 1 18.15 17.04 1.19 o -6 3 1 34.40 39.75 1.06 o -5 3 1 558.84 562.78 8.37 o -4 3 1 56.10 71.90 1.41 o -3 3 1 409.56 384.64 4.32 o -2 3 1 28.38 30.44 0.46 o -1 3 1 229.71 216.92 2.33 o 0 3 1 11.82 11.13 0.23 o 1 3 1 3.48 5.18 0.19 o 2 3 1 9.15 9.09 0.27 o 3 3 1 45.22 46.01 0.65 o 4 3 1 36.72 38.34 0.82 o 5 3 1 84.25 83.95 1.55 o 6 3 1 3.02 4.61 0.87 o -8 4 1 253.70 252.86 5.74 o -7 4 1 39.21 34.33 0.74 o -6 4 1 104.37 98.31 1.53 o -5 4 1 23.07 28.77 0.66 o -4 4 1 822.27 799.70 9.59 o -3 4 1 1157.09 1130.04 13.50 o -2 4 1 70.32 81.34 1.18 o -1 4 1 54.09 48.62 0.66 o 0 4 1 320.18 326.51 3.75 o 1 4 1 41.85 40.42 0.59 o 2 4 1 110.82 111.92 1.35 o 3 4 1 19.40 20.06 0.49 o 4 4 1 32.48 33.09 0.88 o 5 4 1 173.27 179.36 3.69 o -8 5 1 127.36 128.70 2.23 o -7 5 1 0.63 0.48 0.28 o -6 5 1 972.03 982.14 14.50 o -5 5 1 2.34 3.01 0.35 o -4 5 1 133.86 133.27 1.78 o -3 5 1 3.13 2.94 0.24 o -2 5 1 290.55 295.50 3.22 o -1 5 1 106.41 113.70 1.37 o 0 5 1 18.74 16.93 0.40 o 1 5 1 0.42 0.19 0.24 o 2 5 1 45.80 47.18 0.77 o 3 5 1 59.16 59.43 1.04 o 4 5 1 45.11 45.78 1.58 o -8 6 1 0.60 0.61 0.55 o -7 6 1 51.98 51.86 1.43 o -6 6 1 277.14 289.96 4.56 o -5 6 1 359.65 375.63 4.69 o -4 6 1 15.67 15.73 0.47 o -3 6 1 233.67 237.73 2.68 o -2 6 1 115.48 120.34 1.59 o -1 6 1 5.08 4.36 0.36 o 0 6 1 21.67 21.71 0.63 o 1 6 1 21.68 20.35 0.80 o 2 6 1 22.40 21.30 0.78 o 3 6 1 0.09 0.39 0.50 o -8 7 1 3.35 1.99 0.83 o -7 7 1 4.42 3.33 0.50 o -6 7 1 8.52 8.72 0.56 o -5 7 1 118.13 123.24 1.79 o -4 7 1 78.05 83.32 1.44 o -3 7 1 49.44 51.58 0.94 o -2 7 1 0.66 0.51 0.25 o -1 7 1 60.99 62.34 1.13 o 0 7 1 8.12 8.28 0.61 o 1 7 1 15.02 16.30 0.81 o -7 8 1 4.94 3.05 0.90 o -6 8 1 0.01 -0.37 0.37 o -5 8 1 0.66 -0.19 0.40 o -4 8 1 0.05 -0.43 0.43 o -3 8 1 169.22 179.43 3.12 o -2 8 1 77.77 80.06 1.73 o -1 8 1 67.10 71.42 1.59 o 0 8 1 33.44 32.52 1.23 o -6 9 1 2.60 4.03 1.32 o -5 9 1 24.22 23.94 1.34 o -4 9 1 0.40 0.15 0.76 o -3 9 1 8.84 8.61 1.17 o 2 -9 2 29.13 30.99 1.38 o 3 -9 2 0.26 0.41 0.56 o 4 -9 2 56.98 59.88 2.01 o 5 -9 2 15.28 11.55 1.23 o 0 -8 2 122.97 118.85 2.26 o 1 -8 2 1.81 1.76 0.45 o 2 -8 2 106.72 108.05 2.08 o 3 -8 2 16.49 16.70 0.77 o 4 -8 2 0.03 -0.23 0.34 o 5 -8 2 378.54 389.88 6.13 o 6 -8 2 26.70 25.76 1.31 o 7 -8 2 4.56 4.81 2.08 o -2 -7 2 18.55 17.74 0.89 o -1 -7 2 40.27 35.16 1.17 o 0 -7 2 12.99 12.63 0.62 o 1 -7 2 12.85 13.31 0.65 o 2 -7 2 0.40 0.43 0.26 o 3 -7 2 48.46 49.29 0.94 o 4 -7 2 7.87 8.61 0.50 o 5 -7 2 21.03 21.38 0.63 o 6 -7 2 135.62 125.66 3.28 o 7 -7 2 87.65 88.46 5.06 o -3 -6 2 6.00 4.68 0.58 o -2 -6 2 0.03 0.09 0.50 o -1 -6 2 40.22 37.94 1.03 o 0 -6 2 168.29 166.17 3.33 o 1 -6 2 1.50 1.07 0.22 o 2 -6 2 35.81 35.00 0.70 o 3 -6 2 13.67 15.27 0.43 o 4 -6 2 150.38 149.12 2.03 o 5 -6 2 23.85 22.39 0.82 o 6 -6 2 21.05 18.51 1.07 o 7 -6 2 39.34 41.14 1.33 o 8 -6 2 0.09 0.42 0.75 o -4 -5 2 27.35 26.09 1.18 o -3 -5 2 145.13 147.65 3.29 o -2 -5 2 35.15 34.78 0.71 o -1 -5 2 1681.49 1616.22 17.87 o 0 -5 2 2.33 2.31 0.20 o 1 -5 2 161.16 161.66 1.98 o 2 -5 2 0.66 0.43 0.13 o 3 -5 2 68.29 65.56 0.91 o 4 -5 2 32.43 35.32 0.62 o 5 -5 2 274.52 276.95 4.19 o 6 -5 2 0.59 0.30 0.37 o 7 -5 2 22.24 24.09 0.96 o 8 -5 2 110.57 121.80 4.57 o -5 -4 2 3.16 2.96 0.53 o -4 -4 2 17.38 17.44 0.75 o -3 -4 2 47.20 46.71 0.79 o -2 -4 2 0.04 -0.15 0.16 o -1 -4 2 11.49 11.60 0.30 o 1 -4 2 19.26 19.51 0.37 o 2 -4 2 107.09 100.03 1.25 o 3 -4 2 210.74 227.44 2.63 o 4 -4 2 40.60 42.34 0.62 o 5 -4 2 13.70 11.89 0.49 o 6 -4 2 8.09 8.69 0.55 o 7 -4 2 9.63 8.41 0.76 o 8 -4 2 55.63 55.73 1.89 o -6 -3 2 13.16 13.04 0.96 o -5 -3 2 3.93 4.24 0.46 o -4 -3 2 99.52 102.60 1.82 o -3 -3 2 0.61 1.72 0.43 o -2 -3 2 0.43 0.31 0.11 o -1 -3 2 314.93 324.32 4.46 o 0 -3 2 34.36 36.41 0.53 o 1 -3 2 431.43 450.21 5.44 o 2 -3 2 128.57 136.29 1.60 o 3 -3 2 5.12 7.19 0.32 o 4 -3 2 411.76 425.06 7.33 o 5 -3 2 13.63 15.44 0.54 o 6 -3 2 13.90 14.19 0.62 o 7 -3 2 7.98 7.58 0.57 o 8 -3 2 0.55 0.74 1.03 o -7 -2 2 48.52 46.24 3.29 o -6 -2 2 142.95 145.47 2.51 o -5 -2 2 12.04 10.98 0.49 o -4 -2 2 42.43 42.48 0.80 o -3 -2 2 114.19 121.03 1.76 o -2 -2 2 232.62 248.55 2.83 o -1 -2 2 86.19 87.05 1.14 o 0 -2 2 8.67 7.02 0.34 o 1 -2 2 4.42 3.64 0.14 o 3 -2 2 16.50 17.99 0.47 o 4 -2 2 244.59 232.11 4.07 o 5 -2 2 169.35 152.62 2.78 o 6 -2 2 54.30 60.39 1.08 o 7 -2 2 58.99 55.61 1.45 o 8 -2 2 0.24 0.74 1.09 o -7 -1 2 58.67 57.71 1.30 o -6 -1 2 376.52 365.52 4.52 o -5 -1 2 24.34 22.99 0.47 o -4 -1 2 94.66 92.66 1.24 o -3 -1 2 542.94 538.31 5.99 o -2 -1 2 20.12 23.24 0.57 o 0 -1 2 40.55 37.40 0.50 o 1 -1 2 42.75 37.70 0.62 o 2 -1 2 28.85 36.33 0.51 o 3 -1 2 1252.89 1228.45 20.71 o 4 -1 2 42.81 42.80 0.71 o 5 -1 2 331.08 335.67 4.54 o 6 -1 2 128.68 115.10 1.74 o 7 -1 2 21.93 25.90 0.75 o -8 0 2 28.72 26.54 1.99 o -7 0 2 0.21 0.76 0.40 o -6 0 2 3.39 4.90 0.46 o -5 0 2 208.98 197.70 3.13 o -4 0 2 612.59 598.71 8.85 o -3 0 2 201.78 201.70 3.06 o -2 0 2 345.56 363.39 5.34 o -1 0 2 195.56 163.97 1.97 o 1 0 2 204.21 197.30 2.07 o 2 0 2 505.91 497.45 5.15 o 3 0 2 0.70 0.10 0.08 o 4 0 2 355.35 344.20 4.23 o 5 0 2 24.05 22.32 0.49 o 6 0 2 0.13 0.94 0.26 o 7 0 2 52.86 49.96 1.46 o -8 1 2 54.74 61.16 1.92 o -7 1 2 10.04 8.92 0.68 o -6 1 2 97.15 105.23 2.11 o -5 1 2 615.82 619.41 10.63 o -4 1 2 291.96 335.25 5.83 o -3 1 2 598.11 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