#------------------------------------------------------------------------------ #$Date: 2019-12-25 07:52:24 +0200 (Wed, 25 Dec 2019) $ #$Revision: 245576 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243230.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_2243230 _cell_angle_alpha 100.755 _cell_angle_beta 108.318 _cell_angle_gamma 95.617 _cell_length_a 9.6543 _cell_length_b 9.9235 _cell_length_c 14.1670 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.7930 _cod_data_source_file hb7875Isup2.hkl _cod_data_source_block I _shelx_title ' 1162' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.89 _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 21.39 18.42 0.83 o 2 0 0 100.20 104.22 3.40 o 3 0 0 1464.63 1440.45 48.88 o 4 0 0 186.83 199.02 4.39 o 5 0 0 537.69 581.81 9.61 o 6 0 0 244.74 271.92 2.80 o 7 0 0 281.71 279.45 3.02 o 8 0 0 21.87 22.08 0.97 o 9 0 0 68.40 63.14 1.80 o 10 0 0 2.86 3.55 0.78 o 11 0 0 29.18 34.15 1.81 o -11 1 0 59.26 63.01 2.63 o -10 1 0 33.82 33.42 1.41 o -9 1 0 1111.59 1044.00 11.07 o -8 1 0 647.97 617.15 6.34 o -7 1 0 120.90 121.06 1.87 o -6 1 0 867.54 963.44 6.90 o -5 1 0 116.07 138.49 4.00 o -4 1 0 811.78 780.39 11.27 o -3 1 0 2767.80 2495.50 33.87 o -2 1 0 25.54 24.31 1.33 o -1 1 0 64.05 65.16 1.72 o 0 1 0 150.39 127.97 3.50 o 1 1 0 312.80 292.53 6.08 o 2 1 0 211.40 231.63 5.93 o 3 1 0 299.74 300.32 6.43 o 4 1 0 145.22 135.49 4.45 o 5 1 0 112.56 98.57 2.90 o 6 1 0 97.34 95.12 1.52 o 7 1 0 74.68 68.71 1.40 o 8 1 0 770.04 784.28 6.76 o 9 1 0 51.00 54.60 1.63 o 10 1 0 43.73 41.19 1.94 o 11 1 0 67.67 77.64 3.61 o -11 2 0 40.30 43.56 1.96 o -10 2 0 108.89 110.07 2.81 o -9 2 0 1.08 0.79 0.89 o -8 2 0 278.46 253.11 3.55 o -7 2 0 252.29 262.53 3.21 o -6 2 0 10.53 13.85 0.77 o -5 2 0 205.55 214.01 5.22 o -4 2 0 928.95 938.19 19.35 o -3 2 0 0.17 0.48 0.96 o -2 2 0 4100.62 3772.10 59.54 o -1 2 0 11324.05 9716.36 104.67 o 0 2 0 617.30 547.10 9.01 o 1 2 0 1139.12 1052.88 15.19 o 2 2 0 2185.79 1945.32 30.49 o 3 2 0 230.82 239.33 5.28 o 4 2 0 20.63 35.09 1.76 o 5 2 0 0.00 -0.01 0.41 o 6 2 0 30.23 27.54 0.89 o 7 2 0 449.28 458.61 4.48 o 8 2 0 1156.36 1164.56 9.53 o 9 2 0 2.92 1.81 0.62 o 10 2 0 3.18 2.84 0.79 o -11 3 0 2.65 2.01 0.61 o -10 3 0 129.52 137.89 3.63 o -9 3 0 79.14 83.88 2.46 o -8 3 0 80.04 72.34 1.92 o -7 3 0 346.58 330.94 4.67 o -6 3 0 107.48 109.38 2.23 o -5 3 0 66.96 64.66 3.92 o -4 3 0 323.80 329.51 6.51 o -3 3 0 154.23 146.97 3.72 o -2 3 0 7725.49 7062.21 87.82 o -1 3 0 3667.79 3117.57 40.41 o 0 3 0 739.95 684.79 10.83 o 1 3 0 692.55 616.67 10.67 o 2 3 0 1032.59 954.69 14.21 o 3 3 0 1285.24 1317.70 24.12 o 4 3 0 808.26 840.69 18.32 o 5 3 0 52.58 42.06 1.01 o 6 3 0 8.40 7.69 0.64 o 7 3 0 354.94 362.32 3.83 o 8 3 0 10.68 11.12 0.83 o 9 3 0 2.44 2.68 0.62 o 10 3 0 9.28 9.15 0.88 o -11 4 0 0.19 -0.10 0.50 o -10 4 0 9.41 8.48 0.85 o -9 4 0 54.24 49.66 1.91 o -8 4 0 387.88 396.57 5.56 o -7 4 0 7.90 8.91 1.19 o -6 4 0 6.62 7.75 0.85 o -5 4 0 890.65 895.82 9.56 o -4 4 0 49.95 53.36 2.20 o -3 4 0 94.42 89.81 2.79 o -2 4 0 2038.62 1958.39 21.59 o -1 4 0 165.83 151.21 3.29 o 0 4 0 41.07 31.97 1.53 o 1 4 0 167.87 152.46 5.22 o 2 4 0 150.61 150.19 5.50 o 3 4 0 17.63 16.80 1.56 o 4 4 0 82.38 85.22 1.46 o 5 4 0 130.88 136.43 1.98 o 6 4 0 1527.85 1511.65 11.07 o 7 4 0 1090.60 1130.41 9.68 o 8 4 0 24.52 24.58 1.15 o 9 4 0 0.25 0.43 0.64 o 10 4 0 0.16 1.47 0.91 o -11 5 0 268.91 283.09 8.66 o -10 5 0 6.83 4.59 0.70 o -9 5 0 39.51 40.97 1.67 o -8 5 0 8.43 7.16 0.96 o -7 5 0 129.91 131.23 3.08 o -6 5 0 282.20 275.11 4.23 o -5 5 0 40.36 37.33 1.49 o -4 5 0 180.08 179.86 3.38 o -3 5 0 338.79 403.21 7.05 o -2 5 0 303.15 346.41 8.61 o -1 5 0 74.61 68.78 3.05 o 0 5 0 1229.88 1242.99 15.12 o 1 5 0 192.24 182.19 5.46 o 2 5 0 49.40 57.89 1.75 o 3 5 0 798.02 851.46 6.49 o 4 5 0 793.90 827.20 6.27 o 5 5 0 66.06 53.89 1.38 o 6 5 0 0.33 -0.06 0.58 o 7 5 0 246.32 259.84 3.79 o 8 5 0 24.02 25.65 1.12 o 9 5 0 35.49 38.17 1.43 o -10 6 0 0.25 0.97 0.73 o -9 6 0 192.27 197.38 4.02 o -8 6 0 67.51 69.96 2.41 o -7 6 0 41.23 41.34 1.81 o -6 6 0 693.89 722.03 9.76 o -5 6 0 145.88 144.26 3.41 o -4 6 0 194.67 208.61 3.34 o -3 6 0 634.88 539.61 5.58 o -2 6 0 3.06 5.22 0.67 o -1 6 0 4.31 4.61 0.67 o 0 6 0 11.04 5.95 0.81 o 1 6 0 32.18 38.36 1.33 o 2 6 0 44.07 42.43 1.19 o 3 6 0 79.03 82.84 1.63 o 4 6 0 323.49 332.18 3.56 o 5 6 0 149.20 148.66 2.67 o 6 6 0 4.07 4.98 0.79 o 7 6 0 26.76 28.27 1.31 o 8 6 0 1.09 2.68 0.73 o -10 7 0 8.33 13.19 1.65 o -9 7 0 5.02 2.25 1.21 o -8 7 0 148.11 155.01 4.22 o -7 7 0 94.71 97.74 3.25 o -6 7 0 44.42 45.87 2.35 o -5 7 0 74.26 72.95 2.19 o -4 7 0 887.10 880.66 9.39 o -3 7 0 116.17 122.23 2.55 o -2 7 0 258.17 246.49 3.96 o -1 7 0 194.35 197.71 3.46 o 0 7 0 6.11 5.94 0.77 o 1 7 0 78.23 75.32 1.94 o 2 7 0 4.82 5.88 0.85 o 3 7 0 0.31 2.27 0.65 o 4 7 0 161.81 167.21 3.10 o 5 7 0 132.35 135.71 2.79 o 6 7 0 37.31 41.81 1.42 o 7 7 0 1.18 2.50 0.78 o 8 7 0 51.58 50.36 1.38 o -9 8 0 11.09 11.46 1.07 o -8 8 0 4.37 4.33 1.01 o -7 8 0 47.25 49.93 2.53 o -6 8 0 111.95 109.86 3.58 o -5 8 0 198.72 200.44 4.21 o -4 8 0 121.67 112.43 2.81 o -3 8 0 34.43 38.88 1.60 o -2 8 0 0.03 -0.23 0.72 o -1 8 0 233.31 239.50 4.08 o 0 8 0 84.57 80.18 1.97 o 1 8 0 8.66 6.86 0.84 o 2 8 0 532.21 537.02 6.20 o 3 8 0 179.82 183.58 2.98 o 4 8 0 182.78 187.07 3.35 o 5 8 0 46.74 42.35 1.56 o 6 8 0 5.80 4.09 1.01 o 7 8 0 0.19 0.64 0.51 o -9 9 0 33.28 34.31 1.71 o -8 9 0 80.69 80.20 2.18 o -7 9 0 22.51 25.55 1.48 o -6 9 0 204.98 228.34 6.58 o -5 9 0 317.50 306.65 4.89 o -4 9 0 82.18 80.14 2.21 o -3 9 0 81.99 82.88 2.48 o -2 9 0 54.16 54.59 1.90 o -1 9 0 795.71 819.71 8.10 o 0 9 0 360.13 377.53 4.94 o 1 9 0 320.03 319.65 4.69 o 2 9 0 187.28 192.21 3.22 o 3 9 0 179.09 184.98 3.02 o 4 9 0 26.96 27.59 1.15 o 5 9 0 27.69 27.22 1.52 o 6 9 0 6.98 7.80 0.70 o -8 10 0 6.67 7.51 0.89 o -7 10 0 0.04 0.99 1.03 o -6 10 0 9.80 10.35 1.13 o -5 10 0 376.58 365.66 6.53 o -4 10 0 11.68 14.89 1.25 o -3 10 0 6.98 10.30 1.20 o -2 10 0 22.81 27.76 1.54 o -1 10 0 79.76 86.24 2.53 o 0 10 0 51.43 53.62 1.82 o 1 10 0 489.18 529.08 5.61 o 2 10 0 661.10 693.74 7.85 o 3 10 0 56.37 60.52 1.67 o 4 10 0 1.36 2.00 1.49 o 5 10 0 6.06 5.36 0.95 o -6 11 0 5.54 6.66 1.18 o -5 11 0 50.80 48.08 1.99 o -4 11 0 31.31 29.27 1.49 o -3 11 0 1.18 1.08 0.77 o -2 11 0 34.64 32.89 1.59 o -1 11 0 193.59 202.47 3.94 o 0 11 0 5.66 4.83 0.81 o 1 11 0 18.78 17.03 0.95 o 2 11 0 78.87 81.28 3.12 o 3 11 0 18.54 15.01 1.57 o -4 12 0 3.26 2.92 0.86 o -3 12 0 0.06 -0.27 0.45 o -2 12 0 2.94 4.02 0.69 o -1 12 0 2.12 3.29 0.62 o 0 12 0 41.30 39.60 1.83 o -1 -12 1 95.62 92.22 2.82 o 0 -12 1 6.87 6.57 0.78 o 1 -12 1 43.58 42.18 1.74 o 2 -12 1 19.18 16.76 1.14 o 3 -12 1 2.23 2.04 0.65 o 4 -12 1 33.03 32.25 1.76 o -3 -11 1 164.90 161.89 8.84 o -2 -11 1 224.65 226.93 4.82 o -1 -11 1 58.13 62.24 2.00 o 0 -11 1 51.01 51.77 1.68 o 1 -11 1 8.90 8.51 1.00 o 2 -11 1 105.80 105.43 2.88 o 3 -11 1 204.27 213.75 5.42 o 4 -11 1 46.59 46.69 1.75 o 5 -11 1 151.52 154.46 4.32 o 6 -11 1 147.57 142.80 6.04 o -5 -10 1 13.85 14.45 1.18 o -4 -10 1 2.93 3.97 0.65 o -3 -10 1 94.04 96.86 2.23 o -2 -10 1 27.77 30.40 1.18 o -1 -10 1 627.55 642.07 8.14 o 0 -10 1 4.81 4.43 0.76 o 1 -10 1 24.47 25.61 1.92 o 2 -10 1 16.38 12.13 1.42 o 3 -10 1 1.09 1.95 0.84 o 4 -10 1 77.46 62.75 2.00 o 5 -10 1 0.43 0.35 0.71 o 6 -10 1 121.82 115.34 2.94 o 7 -10 1 10.71 12.30 1.18 o 8 -10 1 25.27 26.86 2.00 o -6 -9 1 12.30 12.88 0.81 o -5 -9 1 13.13 13.49 0.84 o -4 -9 1 362.16 363.92 4.84 o -3 -9 1 90.75 95.20 2.06 o -2 -9 1 959.82 998.28 9.11 o -1 -9 1 2.63 1.86 0.74 o 0 -9 1 6.07 6.40 1.29 o 1 -9 1 6.08 4.81 0.93 o 2 -9 1 0.96 1.32 0.81 o 3 -9 1 11.01 7.69 0.96 o 4 -9 1 21.56 23.53 1.32 o 5 -9 1 21.36 21.52 1.33 o 6 -9 1 69.78 76.04 2.99 o 7 -9 1 24.62 24.95 1.29 o 8 -9 1 1.75 2.76 0.69 o 9 -9 1 2.13 1.41 0.82 o -7 -8 1 61.94 57.34 1.70 o -6 -8 1 33.32 31.70 1.29 o -5 -8 1 46.62 46.72 1.74 o -4 -8 1 133.27 135.67 2.55 o -3 -8 1 800.75 819.66 7.86 o -2 -8 1 165.82 162.20 3.18 o -1 -8 1 48.43 47.16 2.06 o 0 -8 1 86.83 94.47 2.28 o 1 -8 1 3.26 2.53 0.68 o 2 -8 1 5.14 9.67 0.85 o 3 -8 1 0.29 0.15 0.84 o 4 -8 1 534.08 538.83 6.96 o 5 -8 1 79.46 86.46 2.53 o 6 -8 1 3.34 1.57 1.12 o 7 -8 1 356.40 377.23 6.45 o 8 -8 1 0.11 0.26 0.81 o 9 -8 1 51.88 53.64 2.00 o -8 -7 1 21.93 19.63 1.01 o -7 -7 1 4.70 5.95 0.75 o -6 -7 1 32.26 31.63 1.24 o -5 -7 1 160.74 168.46 3.31 o -4 -7 1 171.25 174.23 2.88 o -3 -7 1 38.14 35.53 1.31 o -2 -7 1 90.80 99.34 2.36 o -1 -7 1 26.22 26.44 1.27 o 0 -7 1 105.14 103.35 2.26 o 1 -7 1 546.18 573.25 6.29 o 2 -7 1 242.55 241.16 3.67 o 3 -7 1 549.96 571.30 6.42 o 4 -7 1 924.64 969.56 9.60 o 5 -7 1 129.97 129.55 3.08 o 6 -7 1 577.82 566.60 9.00 o 7 -7 1 396.14 411.87 7.11 o 8 -7 1 7.25 7.59 1.56 o 9 -7 1 0.05 -0.75 0.75 o 10 -7 1 5.59 7.78 1.39 o -9 -6 1 57.25 50.15 1.64 o -8 -6 1 41.15 42.25 1.51 o -7 -6 1 0.03 -0.19 0.73 o -6 -6 1 165.07 166.91 3.02 o 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1 177.96 160.41 4.53 o -9 -4 1 17.26 15.98 0.91 o -8 -4 1 3.10 3.19 0.75 o -7 -4 1 174.93 177.45 2.84 o -6 -4 1 48.94 47.69 1.25 o -5 -4 1 1696.86 1679.81 11.16 o -4 -4 1 5.60 5.59 0.62 o -3 -4 1 48.16 47.08 2.69 o -2 -4 1 236.55 219.12 6.05 o -1 -4 1 87.82 63.95 2.17 o 0 -4 1 8.18 7.76 0.86 o 1 -4 1 15.48 14.61 1.42 o 2 -4 1 1204.43 1135.16 14.17 o 3 -4 1 0.00 0.03 0.98 o 4 -4 1 88.79 84.91 3.02 o 5 -4 1 48.91 40.61 1.51 o 6 -4 1 0.14 0.14 0.69 o 7 -4 1 3.01 1.90 0.76 o 8 -4 1 24.31 27.90 1.41 o 9 -4 1 176.30 182.14 3.61 o 10 -4 1 22.49 20.52 1.17 o 11 -4 1 218.08 239.91 9.40 o -10 -3 1 16.07 11.59 0.88 o -9 -3 1 273.40 280.75 4.14 o -8 -3 1 96.71 90.64 2.04 o -7 -3 1 0.14 0.47 0.56 o -6 -3 1 45.59 38.66 1.04 o -5 -3 1 620.96 645.13 5.30 o -4 -3 1 484.33 483.81 8.56 o -3 -3 1 7.65 12.15 1.28 o -2 -3 1 1312.30 1287.78 14.90 o -1 -3 1 751.40 707.59 11.33 o 0 -3 1 1638.49 1614.92 54.97 o 1 -3 1 24.97 17.36 1.07 o 2 -3 1 148.26 146.39 3.12 o 3 -3 1 661.55 659.66 8.96 o 4 -3 1 16.00 9.07 2.59 o 5 -3 1 620.39 631.69 7.51 o 6 -3 1 18.21 18.59 0.94 o 7 -3 1 136.19 126.83 2.63 o 8 -3 1 67.72 58.99 2.07 o 9 -3 1 58.97 70.88 2.23 o 10 -3 1 939.76 890.85 10.25 o 11 -3 1 4.83 3.67 0.61 o -11 -2 1 0.00 0.75 0.69 o -10 -2 1 24.87 24.94 1.11 o -9 -2 1 13.79 13.25 0.93 o -8 -2 1 869.57 860.00 7.25 o -7 -2 1 255.90 249.25 2.95 o -6 -2 1 41.90 42.67 1.05 o -5 -2 1 0.26 1.72 0.55 o -4 -2 1 235.75 256.93 4.86 o -3 -2 1 21.66 22.52 1.44 o -2 -2 1 1799.12 1661.76 23.23 o -1 -2 1 2792.66 2611.44 39.77 o 0 -2 1 378.22 356.18 10.94 o 1 -2 1 24651.59 21840.39 273.83 o 2 -2 1 357.65 333.37 8.46 o 3 -2 1 2.55 3.11 1.58 o 4 -2 1 2172.77 2320.39 32.97 o 5 -2 1 38.51 39.92 2.67 o 6 -2 1 257.82 262.35 3.16 o 7 -2 1 20.13 20.07 0.95 o 8 -2 1 43.09 46.11 1.50 o 9 -2 1 0.15 -0.69 0.69 o 10 -2 1 120.85 111.44 2.65 o 11 -2 1 91.56 89.54 2.97 o -11 -1 1 10.61 12.10 1.69 o -10 -1 1 0.36 0.60 0.63 o -9 -1 1 3.10 3.81 0.67 o -8 -1 1 35.91 42.57 1.16 o -7 -1 1 10.10 9.31 0.62 o -6 -1 1 1171.06 1165.16 7.82 o -5 -1 1 1532.21 1655.33 21.91 o -4 -1 1 110.81 140.52 3.65 o -3 -1 1 423.58 422.18 9.14 o -2 -1 1 14.37 2.23 1.00 o -1 -1 1 56.88 53.22 1.43 o 0 -1 1 183.50 171.19 3.65 o 1 -1 1 376.99 368.60 5.05 o 2 -1 1 318.33 302.67 5.44 o 3 -1 1 670.45 681.61 12.93 o 4 -1 1 154.35 138.26 3.40 o 5 -1 1 27.13 28.04 2.24 o 6 -1 1 52.04 47.87 1.08 o 7 -1 1 513.47 502.45 4.45 o 8 -1 1 1128.93 1131.50 8.91 o 9 -1 1 150.00 147.73 3.31 o 10 -1 1 3.44 3.24 1.10 o 11 -1 1 9.05 11.47 1.25 o -11 0 1 58.62 54.52 1.98 o -10 0 1 0.32 0.18 0.79 o -9 0 1 353.36 340.93 4.20 o -8 0 1 99.04 108.64 3.15 o -7 0 1 212.62 220.67 2.60 o -6 0 1 219.24 212.01 2.41 o -5 0 1 894.67 1024.56 14.75 o -4 0 1 153.59 160.70 4.19 o -3 0 1 80.31 63.33 4.50 o -2 0 1 1841.83 1554.92 28.22 o -1 0 1 220.37 205.13 5.67 o 0 0 1 74.21 92.06 3.10 o 1 0 1 79.78 77.23 2.37 o 2 0 1 829.55 763.88 13.53 o 3 0 1 7.60 6.72 1.06 o 4 0 1 223.06 210.60 5.50 o 5 0 1 5.62 5.98 1.47 o 6 0 1 14.38 19.55 0.73 o 7 0 1 501.84 484.10 4.35 o 8 0 1 83.67 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