#------------------------------------------------------------------------------ #$Date: 2018-11-10 05:37:14 +0200 (Sat, 10 Nov 2018) $ #$Revision: 211889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242721.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_2242721 _cell_angle_alpha 90.000 _cell_angle_beta 104.202 _cell_angle_gamma 90.000 _cell_length_a 9.1478 _cell_length_b 12.8195 _cell_length_c 6.7459 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7572 _cod_data_source_file eb2013Isup2.hkl _cod_data_source_block I _shelx_title ' shelx C m R = 0.03 New: C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.25 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 3567.48 3434.55 59.80 o 4 0 0 1579.94 1647.58 28.33 o 6 0 0 1254.40 1172.78 26.48 o 8 0 0 1282.66 1189.70 32.49 o 10 0 0 2.39 1.79 0.95 o 1 1 0 1111.08 1085.01 15.79 o 3 1 0 2525.99 2478.90 28.55 o 5 1 0 172.62 155.07 2.82 o 7 1 0 1279.35 1135.23 19.81 o 9 1 0 21.81 18.50 1.14 o 11 1 0 38.41 34.80 2.70 o 0 2 0 10733.45 9326.53 619.92 o 2 2 0 219.85 198.15 3.89 o 4 2 0 11.34 10.46 0.45 o 6 2 0 119.25 118.47 2.51 o 8 2 0 461.98 429.74 7.97 o 10 2 0 59.71 65.51 2.59 o 1 3 0 15.20 22.87 0.52 o 3 3 0 489.09 515.18 7.17 o 5 3 0 64.76 67.53 1.47 o 7 3 0 137.28 127.90 2.75 o 9 3 0 215.69 213.57 5.08 o 11 3 0 2.61 2.12 0.93 o 0 4 0 2079.42 2034.93 34.72 o 2 4 0 85.57 78.88 1.81 o 4 4 0 24.35 24.30 0.72 o 6 4 0 308.22 308.61 5.74 o 8 4 0 0.01 1.48 0.54 o 10 4 0 2.89 3.25 0.86 o 1 5 0 2350.73 2605.58 31.36 o 3 5 0 518.41 546.06 8.13 o 5 5 0 256.83 231.73 3.68 o 7 5 0 1298.56 1145.10 20.00 o 9 5 0 9.88 9.95 1.02 o 11 5 0 0.45 1.55 0.98 o 0 6 0 127.18 172.19 3.19 o 2 6 0 93.32 95.49 1.44 o 4 6 0 1160.95 1130.41 23.56 o 6 6 0 55.08 64.74 1.60 o 8 6 0 4.26 1.28 0.88 o 10 6 0 71.85 82.12 3.09 o 1 7 0 474.14 607.37 7.55 o 3 7 0 25.92 38.07 0.86 o 5 7 0 506.47 478.09 7.75 o 7 7 0 611.63 522.62 10.90 o 9 7 0 0.23 -0.09 0.80 o 0 8 0 868.51 984.56 19.16 o 2 8 0 401.11 398.58 5.32 o 4 8 0 19.90 23.24 1.38 o 6 8 0 33.16 28.43 1.25 o 8 8 0 0.06 1.37 0.76 o 10 8 0 19.41 17.42 1.58 o 1 9 0 3.19 3.19 0.29 o 3 9 0 83.49 85.01 1.48 o 5 9 0 153.05 154.52 3.75 o 7 9 0 3.36 4.03 0.76 o 9 9 0 59.15 68.51 2.80 o 0 10 0 33.52 38.54 1.21 o 2 10 0 2.93 1.98 0.39 o 4 10 0 15.42 13.72 0.79 o 6 10 0 11.52 5.57 0.76 o 8 10 0 29.06 30.09 1.75 o 1 11 0 384.64 337.53 5.76 o 3 11 0 342.52 323.18 5.64 o 5 11 0 1.27 1.15 0.54 o 7 11 0 86.97 106.16 4.27 o 0 12 0 58.26 77.04 5.76 o 2 12 0 113.80 114.47 3.08 o 4 12 0 56.67 49.37 2.21 o 6 12 0 0.09 0.47 1.21 o 8 12 0 31.03 40.65 3.94 o 1 13 0 207.38 179.97 4.37 o 3 13 0 27.93 25.22 1.61 o 5 13 0 0.68 -0.40 0.95 o 7 13 0 83.00 98.00 6.37 o 0 14 0 119.52 97.91 4.15 o 2 14 0 0.79 0.46 0.87 o 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271.63 4.61 o 6 2 1 74.76 73.29 1.80 o 8 2 1 5.76 5.47 0.66 o 10 2 1 14.02 13.67 1.20 o -11 3 1 14.13 21.14 1.56 o -9 3 1 37.05 30.95 1.61 o -7 3 1 74.03 75.45 1.77 o -5 3 1 1.58 -0.34 0.34 o -3 3 1 1473.27 1524.77 22.30 o -1 3 1 95.83 90.40 1.18 o 1 3 1 1028.41 1080.03 12.52 o 3 3 1 4822.75 5279.27 77.57 o 5 3 1 38.68 33.33 1.04 o 7 3 1 232.03 218.59 4.41 o 9 3 1 35.55 36.76 1.42 o 11 3 1 299.21 372.60 9.79 o -10 4 1 77.60 80.29 2.97 o -8 4 1 69.17 67.78 2.07 o -6 4 1 23.39 28.89 0.82 o -4 4 1 3310.82 3565.69 56.16 o -2 4 1 21.01 17.19 0.45 o 0 4 1 8.28 11.62 0.40 o 2 4 1 98.30 99.06 1.52 o 4 4 1 460.39 501.26 10.13 o 6 4 1 136.71 142.06 3.00 o 8 4 1 23.37 26.25 1.14 o 10 4 1 79.00 101.22 3.18 o -11 5 1 98.71 116.76 4.02 o -9 5 1 104.85 112.78 4.44 o -7 5 1 173.33 167.70 4.03 o -5 5 1 311.59 316.93 5.89 o -3 5 1 269.25 267.01 4.48 o -1 5 1 96.62 103.42 1.83 o 1 5 1 1045.52 1084.71 14.90 o 3 5 1 783.23 861.86 12.74 o 5 5 1 664.12 667.95 11.84 o 7 5 1 49.30 47.37 1.47 o 9 5 1 93.28 96.90 3.81 o -10 6 1 118.62 112.38 3.96 o -8 6 1 5.05 5.79 0.88 o -6 6 1 720.18 714.07 12.88 o -4 6 1 160.05 183.20 3.24 o -2 6 1 1050.73 1100.88 14.11 o 0 6 1 545.65 566.26 7.90 o 2 6 1 876.85 915.51 11.84 o 4 6 1 347.08 367.32 7.62 o 6 6 1 114.72 106.50 2.45 o 8 6 1 248.42 252.38 5.91 o 10 6 1 49.22 50.86 2.12 o -9 7 1 9.52 9.83 1.10 o -7 7 1 175.44 166.91 3.98 o -5 7 1 247.93 217.04 4.26 o -3 7 1 802.79 842.92 10.96 o -1 7 1 0.45 0.15 0.41 o 1 7 1 235.96 246.40 4.12 o 3 7 1 168.60 149.27 3.43 o 5 7 1 429.97 407.59 8.57 o 7 7 1 0.01 1.21 0.67 o 9 7 1 58.92 54.17 2.12 o -10 8 1 0.01 1.40 0.98 o -8 8 1 96.96 96.85 3.27 o -6 8 1 0.00 0.56 0.56 o -4 8 1 618.13 590.73 9.03 o -2 8 1 57.89 53.07 1.18 o 0 8 1 31.19 30.04 0.88 o 2 8 1 231.60 235.89 4.06 o 4 8 1 1314.86 1223.97 24.05 o 6 8 1 123.80 117.32 3.14 o 8 8 1 18.11 24.85 1.49 o -9 9 1 127.14 145.40 4.55 o -7 9 1 8.21 8.87 1.13 o -5 9 1 965.48 934.85 16.75 o -3 9 1 314.91 322.68 4.62 o -1 9 1 33.15 35.55 1.34 o 1 9 1 2.63 2.64 0.40 o 3 9 1 1164.88 1098.80 21.60 o 5 9 1 0.60 1.19 0.87 o 7 9 1 99.76 105.68 3.03 o 9 9 1 0.53 0.47 1.68 o -8 10 1 4.12 3.72 1.17 o -6 10 1 7.33 9.41 0.89 o -4 10 1 1268.63 1231.01 21.79 o -2 10 1 201.99 195.23 3.97 o 0 10 1 31.05 28.72 1.04 o 2 10 1 225.33 227.58 4.10 o 4 10 1 361.79 358.73 7.61 o 6 10 1 2.39 3.90 0.79 o 8 10 1 56.91 68.53 2.74 o -9 11 1 18.50 24.84 3.19 o -7 11 1 0.05 0.49 0.80 o -5 11 1 7.80 6.66 0.96 o -3 11 1 463.41 468.01 10.95 o -1 11 1 32.50 34.90 1.37 o 1 11 1 817.88 798.71 14.35 o 3 11 1 832.65 795.23 16.18 o 5 11 1 4.16 3.20 0.67 o 7 11 1 5.58 4.32 1.10 o -8 12 1 0.88 1.13 2.58 o -6 12 1 2.75 3.12 0.92 o -4 12 1 55.89 54.10 2.50 o -2 12 1 568.45 566.60 11.07 o 0 12 1 148.96 153.67 3.36 o 2 12 1 36.75 34.11 1.29 o 4 12 1 86.23 82.44 3.02 o 6 12 1 1.47 0.91 1.67 o -7 13 1 6.22 7.89 2.12 o -5 13 1 37.33 36.57 2.46 o -3 13 1 0.30 0.61 0.88 o -1 13 1 1.10 1.63 0.60 o 1 13 1 105.25 101.85 2.93 o 3 13 1 17.29 24.66 1.67 o 5 13 1 6.82 8.38 1.28 o 7 13 1 9.88 16.99 2.73 o 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1254.72 20.33 o 9 1 2 5.73 4.39 0.79 o -10 2 2 112.10 106.98 3.48 o -8 2 2 894.14 833.14 16.29 o -6 2 2 12.19 10.83 0.47 o -4 2 2 0.00 -0.41 0.41 o -2 2 2 8.24 13.09 0.44 o 0 2 2 1506.14 1602.71 21.71 o 2 2 2 5.27 7.92 0.46 o 4 2 2 0.01 -0.09 0.42 o 6 2 2 474.30 430.76 7.40 o 8 2 2 103.08 98.73 2.53 o 10 2 2 53.46 50.06 4.12 o -11 3 2 83.39 85.30 3.79 o -9 3 2 9.50 9.14 1.02 o -7 3 2 384.96 385.08 8.18 o -5 3 2 136.76 135.55 2.44 o -3 3 2 33.32 29.60 0.84 o -1 3 2 252.59 225.71 4.45 o 1 3 2 21.11 19.98 0.55 o 3 3 2 51.43 46.47 1.46 o 5 3 2 554.46 546.74 9.14 o 7 3 2 185.71 194.60 4.08 o 9 3 2 19.50 21.94 1.20 o -10 4 2 24.85 25.41 1.56 o -8 4 2 88.98 79.34 2.68 o -6 4 2 62.08 58.38 1.66 o -4 4 2 39.06 37.39 1.28 o -2 4 2 267.51 284.75 4.82 o 0 4 2 625.63 653.97 9.18 o 2 4 2 0.01 -0.07 0.35 o 4 4 2 157.60 148.28 3.52 o 6 4 2 322.48 295.12 5.72 o 8 4 2 37.49 36.29 1.39 o 10 4 2 3.27 6.07 1.00 o -11 5 2 22.13 23.17 1.61 o -9 5 2 0.09 1.69 0.75 o -7 5 2 83.31 74.80 2.51 o -5 5 2 384.11 398.48 7.35 o -3 5 2 203.09 217.35 4.09 o -1 5 2 309.18 339.52 5.71 o 1 5 2 42.21 45.43 1.16 o 3 5 2 603.34 581.92 11.69 o 5 5 2 95.23 85.29 2.45 o 7 5 2 75.32 54.44 1.67 o 9 5 2 51.70 54.34 2.18 o -10 6 2 6.50 6.17 1.10 o -8 6 2 979.10 854.59 19.72 o -6 6 2 481.62 470.00 11.30 o -4 6 2 90.36 97.09 1.93 o -2 6 2 1125.26 1212.32 21.07 o 0 6 2 1299.48 1395.26 24.29 o 2 6 2 926.70 950.55 18.02 o 4 6 2 87.36 73.24 2.12 o 6 6 2 1343.94 1216.35 21.35 o 8 6 2 62.48 72.18 2.49 o -11 7 2 4.90 3.31 1.10 o -9 7 2 6.18 11.79 1.49 o -7 7 2 53.90 46.15 2.15 o -5 7 2 142.26 150.33 2.79 o -3 7 2 352.01 383.30 5.84 o -1 7 2 389.46 450.08 8.22 o 1 7 2 76.48 72.15 1.61 o 3 7 2 416.14 401.70 8.33 o 5 7 2 91.88 95.51 2.64 o 7 7 2 17.59 8.23 0.98 o 9 7 2 9.28 10.66 1.24 o -10 8 2 22.65 28.10 1.80 o -8 8 2 19.79 11.35 1.62 o -6 8 2 306.62 296.94 6.51 o -4 8 2 225.75 225.71 3.97 o -2 8 2 14.33 11.31 0.52 o 0 8 2 43.87 54.22 1.68 o 2 8 2 17.63 15.24 0.96 o 4 8 2 251.27 230.30 5.22 o 6 8 2 57.16 47.25 1.82 o 8 8 2 34.40 32.57 1.66 o -9 9 2 13.64 11.20 1.42 o -7 9 2 23.40 28.84 1.32 o -5 9 2 24.52 25.91 0.95 o -3 9 2 62.34 62.40 1.68 o -1 9 2 175.25 175.73 3.62 o 1 9 2 112.96 120.53 3.10 o 3 9 2 6.60 8.20 0.75 o 5 9 2 0.81 1.88 0.69 o 7 9 2 1.18 1.67 0.75 o -8 10 2 2.99 5.00 0.98 o -6 10 2 20.30 19.04 1.33 o -4 10 2 13.68 12.73 0.92 o -2 10 2 68.70 56.90 1.56 o 0 10 2 41.46 34.90 1.23 o 2 10 2 75.94 69.32 1.78 o 4 10 2 1.03 1.86 0.66 o 6 10 2 1.46 3.69 1.09 o 8 10 2 36.41 51.59 2.56 o -9 11 2 32.44 40.29 2.67 o -7 11 2 5.69 3.03 0.92 o -5 11 2 68.49 62.00 2.51 o -3 11 2 12.61 12.20 0.96 o -1 11 2 140.32 157.81 3.43 o 1 11 2 246.38 227.74 4.68 o 3 11 2 28.48 25.11 1.90 o 5 11 2 58.76 47.52 2.20 o 7 11 2 54.23 61.54 2.79 o -8 12 2 113.20 127.59 7.59 o -6 12 2 0.34 1.77 1.37 o -4 12 2 146.27 141.74 4.36 o -2 12 2 494.54 461.50 8.69 o 0 12 2 222.37 201.34 4.50 o 2 12 2 222.90 207.08 4.46 o 4 12 2 15.85 16.31 2.88 o 6 12 2 129.36 151.02 6.09 o -7 13 2 80.34 90.91 4.18 o -5 13 2 3.16 3.07 0.92 o -3 13 2 0.19 0.84 0.80 o -1 13 2 38.05 27.95 1.20 o 1 13 2 78.40 80.80 2.60 o 3 13 2 0.03 -0.24 0.84 o 5 13 2 28.83 33.98 2.55 o -6 14 2 0.10 -1.52 1.52 o -4 14 2 6.78 9.15 1.60 o -2 14 2 14.17 10.47 3.19 o 0 14 2 26.43 21.16 1.29 o 2 14 2 6.68 7.82 1.14 o 4 14 2 11.85 12.42 1.43 o -5 15 2 2.38 3.64 1.82 o -3 15 2 9.70 9.57 1.68 o -1 15 2 12.46 5.82 1.51 o 1 15 2 13.05 12.69 1.12 o 3 15 2 0.10 0.86 1.06 o -2 16 2 13.70 14.56 2.43 o 0 16 2 21.32 26.09 3.03 o 2 16 2 2.78 5.11 1.37 o -12 0 3 0.76 -1.52 1.52 o -10 0 3 58.04 60.07 4.55 o -8 0 3 57.42 55.75 2.40 o -6 0 3 260.09 253.22 5.42 o -4 0 3 1702.56 1568.74 35.04 o -2 0 3 3.60 3.76 0.57 o 0 0 3 2755.57 2845.99 64.78 o 2 0 3 796.23 750.60 21.52 o 4 0 3 204.46 187.88 5.00 o 6 0 3 197.72 197.57 6.95 o 8 0 3 27.55 31.06 1.83 o 10 0 3 12.87 14.26 2.43 o -11 1 3 12.18 12.63 1.72 o -9 1 3 1.83 1.43 0.67 o -7 1 3 63.52 66.16 1.82 o -5 1 3 342.32 352.08 5.46 o -3 1 3 194.29 210.24 4.20 o -1 1 3 529.24 563.33 9.30 o 1 1 3 302.07 282.85 5.01 o 3 1 3 1083.85 1082.01 19.19 o 5 1 3 18.31 18.80 0.90 o 7 1 3 12.64 12.44 0.86 o 9 1 3 22.96 23.87 1.19 o -10 2 3 10.74 9.91 1.07 o -8 2 3 14.01 14.38 1.26 o -6 2 3 0.25 0.06 0.26 o -4 2 3 204.47 222.41 6.69 o -2 2 3 5.61 4.25 0.33 o 0 2 3 8.30 10.34 0.82 o 2 2 3 672.71 693.34 12.45 o 4 2 3 1.86 2.19 0.61 o 6 2 3 38.42 33.06 1.20 o 8 2 3 7.16 6.62 0.76 o -11 3 3 8.25 9.46 1.37 o -9 3 3 111.60 108.02 3.72 o -7 3 3 72.83 71.61 1.60 o -5 3 3 1485.88 1603.15 37.55 o -3 3 3 281.42 291.59 7.13 o -1 3 3 109.34 108.45 1.84 o 1 3 3 61.85 60.72 1.54 o 3 3 3 239.68 269.00 5.29 o 5 3 3 121.72 119.38 2.57 o 7 3 3 0.06 0.55 0.75 o 9 3 3 0.20 0.50 0.69 o -10 4 3 2.33 1.75 0.84 o -8 4 3 41.19 42.39 1.62 o -6 4 3 0.01 -0.48 0.48 o -4 4 3 407.52 428.62 10.56 o -2 4 3 6.49 6.12 0.44 o 0 4 3 9.08 9.18 0.44 o 2 4 3 1398.33 1393.26 27.68 o 4 4 3 31.67 27.81 1.10 o 6 4 3 0.91 1.60 0.58 o 8 4 3 39.96 43.70 1.67 o -11 5 3 108.58 112.33 3.63 o -9 5 3 9.09 9.73 0.94 o -7 5 3 170.65 167.41 4.05 o -5 5 3 876.42 883.95 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