#------------------------------------------------------------------------------ #$Date: 2016-11-08 03:55:29 +0200 (Tue, 08 Nov 2016) $ #$Revision: 188017 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108005.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_2108005 _cell_angle_alpha 90.000 _cell_angle_beta 121.097 _cell_angle_gamma 90.000 _cell_length_a 16.6980 _cell_length_b 7.5724 _cell_length_c 11.9436 _exptl_crystal_F_000 578.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file eb50483sup4.hkl _cod_data_source_block 3 _shelx_title ' k2200 New: C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.69 _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 4 0 0 561.67 574.77 7.83 o 6 0 0 12.26 33.02 0.87 o 8 0 0 593.08 544.37 7.00 o 10 0 0 1350.15 1568.18 19.25 o 12 0 0 166.53 155.24 2.48 o 14 0 0 158.65 176.83 3.22 o 16 0 0 144.68 143.01 3.47 o 18 0 0 51.61 46.70 2.41 o 3 1 0 296.65 255.36 5.21 o 5 1 0 585.71 410.03 3.80 o 7 1 0 403.71 377.75 3.59 o 9 1 0 1046.07 996.98 9.19 o 11 1 0 89.68 99.17 1.36 o 13 1 0 13.74 7.94 0.68 o 15 1 0 21.65 25.36 1.61 o 17 1 0 43.37 43.60 1.44 o 2 2 0 2278.18 2154.70 40.78 o 4 2 0 14.08 13.26 0.41 o 6 2 0 583.72 658.46 6.34 o 8 2 0 515.78 393.00 5.69 o 10 2 0 530.38 534.51 5.81 o 12 2 0 3.93 5.95 0.67 o 14 2 0 55.35 59.74 1.25 o 16 2 0 50.04 40.79 2.04 o 18 2 0 19.95 21.38 1.70 o 3 3 0 3496.67 3552.92 50.21 o 5 3 0 121.64 132.62 1.85 o 7 3 0 276.81 284.93 3.41 o 9 3 0 1206.61 1187.03 13.56 o 11 3 0 51.31 51.43 1.20 o 13 3 0 78.91 80.96 3.06 o 15 3 0 88.99 83.28 2.32 o 17 3 0 46.32 42.07 2.04 o 2 4 0 949.47 868.60 26.17 o 4 4 0 210.46 198.69 12.13 o 6 4 0 66.09 61.92 1.14 o 8 4 0 725.17 751.48 8.69 o 10 4 0 168.92 171.57 2.65 o 12 4 0 8.32 7.73 0.93 o 14 4 0 17.51 16.55 0.88 o 16 4 0 11.08 10.03 2.38 o 3 5 0 186.93 158.41 2.92 o 5 5 0 2.66 2.51 3.00 o 7 5 0 1.18 2.53 0.77 o 9 5 0 87.99 91.43 1.66 o 11 5 0 5.14 7.24 0.78 o 13 5 0 23.85 22.21 1.10 o 15 5 0 27.31 22.79 2.19 o 0 6 0 1055.06 1285.64 44.04 o 2 6 0 309.06 321.47 14.51 o 4 6 0 140.75 146.91 3.38 o 6 6 0 151.08 165.14 2.78 o 8 6 0 269.26 293.99 4.80 o 10 6 0 77.85 79.30 5.63 o 12 6 0 9.62 7.72 1.08 o 14 6 0 6.00 3.65 1.79 o 1 7 0 431.18 461.11 10.29 o 3 7 0 62.98 67.73 2.15 o 5 7 0 15.25 16.72 2.07 o 7 7 0 9.62 9.48 2.01 o 9 7 0 41.95 43.09 2.26 o 11 7 0 8.87 9.12 1.70 o 13 7 0 8.63 8.22 2.16 o 0 8 0 99.21 106.68 7.12 o 2 8 0 26.39 23.00 1.55 o 4 8 0 2.96 3.87 1.21 o 6 8 0 2.55 2.57 1.04 o 8 8 0 12.29 10.89 0.84 o 10 8 0 4.00 4.88 1.11 o 1 9 0 40.26 36.79 2.66 o 3 9 0 8.82 12.18 1.48 o 5 9 0 8.28 9.58 1.11 o 7 9 0 10.96 14.34 1.79 o -18 0 1 26.28 17.50 1.36 o -16 0 1 120.69 118.37 2.85 o -14 0 1 342.42 413.62 6.72 o -12 0 1 853.41 819.64 11.81 o -10 0 1 2071.61 2086.55 27.50 o -8 0 1 156.99 190.61 2.74 o -6 0 1 762.72 882.86 12.07 o 4 0 1 447.55 456.28 6.46 o 6 0 1 4603.83 5060.03 92.06 o 8 0 1 87.82 46.35 1.30 o 10 0 1 50.25 63.30 1.49 o 12 0 1 550.53 555.81 8.07 o 14 0 1 268.80 256.92 4.66 o 16 0 1 153.53 183.55 4.65 o -19 1 1 27.40 36.40 8.50 o -17 1 1 12.96 6.71 0.81 o -15 1 1 34.52 38.44 1.73 o -13 1 1 14.27 10.34 1.58 o -11 1 1 1488.78 1530.45 14.06 o -9 1 1 2168.07 2271.44 20.19 o -7 1 1 674.97 579.31 5.52 o -5 1 1 1492.25 1345.04 12.17 o 3 1 1 725.47 713.93 7.52 o 5 1 1 497.70 421.74 6.13 o 7 1 1 2496.75 2562.65 22.66 o 9 1 1 164.42 157.01 1.81 o 11 1 1 96.07 116.67 2.07 o 13 1 1 94.92 84.13 1.80 o 15 1 1 43.37 47.51 1.18 o 17 1 1 16.33 20.27 1.28 o -18 2 1 9.22 8.83 1.01 o -16 2 1 22.41 20.55 1.08 o -14 2 1 134.17 145.93 2.26 o -12 2 1 303.50 343.03 7.22 o -10 2 1 637.26 675.20 6.98 o -8 2 1 357.11 197.44 2.28 o -6 2 1 25.68 36.82 0.65 o -4 2 1 70.55 61.36 1.49 o 0 2 1 24.65 48.82 2.01 o 2 2 1 2556.73 2348.41 30.59 o 4 2 1 833.03 607.26 6.89 o 6 2 1 1132.96 1205.09 11.85 o 8 2 1 6.22 5.72 0.43 o 10 2 1 50.74 39.67 1.55 o 12 2 1 141.64 137.82 2.42 o 14 2 1 88.47 93.14 1.83 o 16 2 1 69.15 74.28 1.79 o -17 3 1 24.52 20.28 1.57 o -15 3 1 70.02 61.73 1.38 o -13 3 1 127.73 121.91 1.99 o -11 3 1 891.54 964.67 11.03 o -9 3 1 1001.31 1025.98 10.31 o -7 3 1 868.61 742.07 7.87 o -5 3 1 7.95 5.87 0.59 o -3 3 1 1783.04 1818.93 33.70 o 1 3 1 3425.76 3345.64 52.99 o 3 3 1 2321.87 2172.03 28.40 o 5 3 1 787.02 751.85 8.88 o 7 3 1 847.01 900.61 9.07 o 9 3 1 263.10 281.85 3.45 o 11 3 1 154.28 149.55 2.29 o 13 3 1 149.29 149.05 3.78 o 15 3 1 91.05 94.49 2.24 o -16 4 1 4.86 5.93 1.17 o -14 4 1 13.34 13.27 0.83 o -12 4 1 176.44 191.47 4.13 o -10 4 1 491.40 510.75 9.57 o -8 4 1 367.87 329.77 4.04 o -6 4 1 209.59 186.37 5.13 o -4 4 1 54.67 42.68 3.25 o -2 4 1 3250.00 3501.62 64.03 o 0 4 1 142.20 183.36 9.63 o 2 4 1 389.95 346.59 4.91 o 4 4 1 596.41 554.93 7.84 o 6 4 1 732.86 745.84 10.44 o 8 4 1 318.75 342.57 7.57 o 10 4 1 67.53 63.15 1.46 o 12 4 1 30.22 28.10 1.11 o 14 4 1 31.13 29.08 1.27 o 16 4 1 21.59 22.73 1.62 o -15 5 1 15.68 12.83 0.95 o -13 5 1 45.00 44.44 1.29 o -11 5 1 229.93 254.05 3.94 o -9 5 1 32.48 28.58 0.79 o -7 5 1 2.87 4.59 1.24 o -5 5 1 26.98 21.46 0.89 o -3 5 1 359.77 387.66 12.65 o -1 5 1 1402.67 1530.92 46.03 o 1 5 1 598.81 609.97 14.47 o 3 5 1 240.42 262.19 4.07 o 5 5 1 22.33 21.35 0.90 o 7 5 1 78.20 88.87 1.90 o 9 5 1 1.03 1.33 0.76 o 11 5 1 17.41 18.06 1.85 o 13 5 1 56.05 50.63 2.41 o 15 5 1 29.18 26.82 3.31 o -14 6 1 2.92 2.43 1.21 o -12 6 1 53.34 49.19 4.55 o -10 6 1 250.59 278.06 5.47 o -8 6 1 153.08 160.00 10.01 o -6 6 1 143.97 142.41 4.62 o -4 6 1 102.81 106.27 2.72 o -2 6 1 626.71 666.15 12.93 o 0 6 1 222.61 247.97 4.23 o 2 6 1 146.79 162.24 2.96 o 4 6 1 220.33 236.37 3.81 o 6 6 1 351.06 380.60 7.63 o 8 6 1 192.73 195.48 7.20 o 10 6 1 29.00 27.41 1.18 o 12 6 1 15.64 13.06 3.21 o -13 7 1 16.43 18.36 2.10 o -11 7 1 66.99 60.52 3.96 o -9 7 1 29.14 28.64 1.33 o -7 7 1 3.56 5.19 1.08 o -5 7 1 3.23 4.15 3.86 o -3 7 1 148.57 168.58 3.94 o -1 7 1 301.17 345.01 7.84 o 1 7 1 136.90 138.21 3.35 o 3 7 1 88.18 99.36 2.59 o 5 7 1 38.68 42.92 1.58 o 7 7 1 47.71 44.71 1.13 o 9 7 1 4.03 4.11 0.99 o 11 7 1 10.40 8.78 1.36 o -10 8 1 18.33 18.36 1.85 o -8 8 1 2.51 5.23 3.15 o -6 8 1 0.65 -0.12 2.19 o -4 8 1 2.86 3.43 2.32 o -2 8 1 55.03 62.17 2.29 o 0 8 1 23.94 27.33 1.98 o 2 8 1 7.37 9.17 2.66 o 4 8 1 12.89 14.59 2.50 o 6 8 1 17.74 16.45 1.95 o 8 8 1 8.12 8.72 1.34 o 10 8 1 0.21 0.74 1.11 o -7 9 1 6.60 4.39 1.11 o -5 9 1 4.59 7.11 1.30 o -3 9 1 21.33 16.81 1.36 o -1 9 1 29.91 28.87 2.29 o 1 9 1 9.94 13.16 2.41 o 3 9 1 13.42 16.13 1.42 o 5 9 1 15.91 12.73 1.05 o -18 0 2 19.54 18.54 1.30 o -16 0 2 151.95 128.12 2.91 o -14 0 2 707.36 851.24 12.62 o -12 0 2 2159.50 2398.58 31.60 o -10 0 2 2957.20 2740.13 35.69 o -8 0 2 38.66 37.13 1.11 o -6 0 2 2329.05 2193.13 28.89 o 4 0 2 3782.78 3940.80 55.52 o 6 0 2 848.42 940.39 13.95 o 8 0 2 1010.58 994.31 14.57 o 10 0 2 145.70 145.00 3.16 o 12 0 2 428.64 499.27 7.67 o 14 0 2 308.95 300.75 5.41 o 16 0 2 33.62 29.93 1.85 o -19 1 2 16.89 15.55 1.35 o -17 1 2 0.67 2.14 0.74 o -15 1 2 11.58 14.06 1.51 o -13 1 2 1581.55 1783.86 18.19 o -11 1 2 743.43 705.95 7.40 o -9 1 2 1324.34 1258.32 11.83 o -7 1 2 241.96 242.82 2.73 o -5 1 2 2339.48 2433.56 35.73 o 1 1 2 855.23 927.51 11.46 o 3 1 2 915.02 756.90 7.67 o 7 1 2 1404.65 1544.11 14.51 o 9 1 2 115.43 108.78 3.19 o 11 1 2 268.64 248.24 4.82 o 13 1 2 69.62 62.23 1.24 o 15 1 2 29.82 27.92 1.92 o -18 2 2 7.83 8.16 1.51 o -16 2 2 15.69 14.70 0.96 o -14 2 2 256.54 274.60 3.95 o -12 2 2 1463.66 1520.78 16.21 o -10 2 2 508.12 535.03 5.55 o -8 2 2 72.44 71.45 0.97 o -6 2 2 247.08 389.36 4.09 o -4 2 2 1154.24 1046.03 13.00 o -2 2 2 59.23 82.59 3.07 o 0 2 2 481.27 444.88 5.81 o 2 2 2 792.08 741.86 22.89 o 4 2 2 2522.84 2334.59 23.64 o 6 2 2 694.94 644.70 6.55 o 8 2 2 113.48 123.07 1.69 o 10 2 2 59.01 64.59 1.17 o 12 2 2 203.45 209.94 4.25 o 14 2 2 120.06 118.11 1.85 o 16 2 2 9.66 10.39 2.56 o -17 3 2 20.39 17.67 2.07 o -15 3 2 36.62 39.46 1.21 o -13 3 2 1217.31 1340.24 15.61 o -11 3 2 958.21 966.40 14.50 o -9 3 2 438.25 508.06 5.58 o -7 3 2 377.22 385.23 5.20 o -5 3 2 665.70 581.44 8.08 o -3 3 2 2494.66 2243.04 44.78 o -1 3 2 1404.44 1237.04 16.81 o 1 3 2 753.81 769.12 10.90 o 3 3 2 1251.61 1175.02 34.10 o 5 3 2 4160.80 4511.24 99.00 o 7 3 2 430.54 451.65 5.07 o 9 3 2 138.44 153.27 3.22 o 11 3 2 277.33 263.68 3.79 o 13 3 2 107.06 106.13 2.15 o 15 3 2 58.24 55.10 2.63 o -18 4 2 6.93 5.55 1.39 o -16 4 2 2.19 1.80 1.14 o -14 4 2 44.28 47.66 1.66 o -12 4 2 630.36 699.17 10.59 o -10 4 2 416.26 433.83 5.05 o -8 4 2 303.52 316.10 8.01 o -6 4 2 228.29 226.85 5.07 o -4 4 2 760.08 726.80 13.03 o -2 4 2 15.53 39.11 1.16 o 0 4 2 45.21 36.46 1.02 o 2 4 2 336.83 363.93 4.90 o 4 4 2 1586.94 1641.77 36.06 o 6 4 2 717.17 735.16 11.59 o 8 4 2 118.69 113.50 1.87 o 10 4 2 89.04 93.15 2.60 o 12 4 2 71.82 67.58 1.65 o 14 4 2 35.31 36.19 1.43 o -17 5 2 5.98 4.57 1.16 o -15 5 2 19.41 19.96 1.40 o -13 5 2 222.26 235.17 3.69 o -11 5 2 234.77 253.30 3.45 o -9 5 2 27.47 32.29 0.93 o -7 5 2 21.04 21.81 1.03 o -5 5 2 11.48 18.24 1.17 o -3 5 2 292.23 306.91 5.55 o -1 5 2 199.61 173.42 2.85 o 1 5 2 249.50 270.54 8.28 o 3 5 2 272.37 301.26 5.32 o 5 5 2 322.17 330.86 4.55 o 7 5 2 5.95 7.82 0.86 o 9 5 2 7.58 7.27 2.22 o 11 5 2 39.23 36.43 1.43 o 13 5 2 37.71 36.23 2.13 o -14 6 2 21.30 17.07 1.05 o -12 6 2 149.72 141.06 2.67 o -10 6 2 173.57 183.32 6.76 o -8 6 2 218.35 233.94 5.50 o -6 6 2 138.02 144.98 2.72 o -4 6 2 381.12 439.38 9.39 o -2 6 2 31.88 44.63 1.29 o 0 6 2 40.21 40.07 1.14 o 2 6 2 205.15 210.98 6.30 o 4 6 2 407.39 418.85 10.01 o 6 6 2 322.66 369.64 10.98 o 8 6 2 70.98 73.69 1.87 o 10 6 2 46.85 39.77 1.52 o 12 6 2 24.01 23.58 1.69 o -13 7 2 55.83 53.38 2.97 o -11 7 2 68.41 65.53 7.83 o -9 7 2 24.66 23.45 1.12 o -7 7 2 4.93 4.96 0.90 o -5 7 2 28.85 37.21 1.84 o -3 7 2 110.02 118.98 10.78 o -1 7 2 62.28 72.09 2.04 o 1 7 2 98.97 110.04 2.48 o 3 7 2 103.69 109.57 2.21 o 5 7 2 93.54 95.20 4.58 o 7 7 2 11.46 7.53 2.07 o 9 7 2 7.37 7.07 2.32 o 11 7 2 15.30 16.26 1.55 o -10 8 2 7.54 6.92 0.93 o -8 8 2 5.41 5.12 1.70 o -6 8 2 2.06 3.47 0.90 o -4 8 2 23.42 23.05 2.10 o -2 8 2 2.92 7.04 0.93 o 0 8 2 1.91 9.27 1.85 o 2 8 2 17.18 17.15 1.42 o 4 8 2 25.21 24.02 1.24 o 6 8 2 18.10 13.14 2.10 o 8 8 2 0.49 -1.13 3.74 o -7 9 2 9.16 9.27 1.11 o -5 9 2 13.80 16.44 1.17 o -3 9 2 16.70 15.95 1.11 o -1 9 2 3.36 5.93 1.79 o 1 9 2 9.74 10.75 1.79 o 3 9 2 17.38 17.79 1.27 o 5 9 2 23.14 22.32 1.73 o -20 0 3 23.36 12.86 1.48 o -18 0 3 25.67 28.56 1.36 o -16 0 3 16.11 15.02 1.17 o -14 0 3 1294.13 1410.73 19.87 o -12 0 3 1061.54 1125.51 15.33 o -10 0 3 1727.19 1769.38 21.54 o -8 0 3 2206.96 1672.76 22.12 o -6 0 3 4.85 1.36 0.93 o -4 0 3 1223.97 1166.15 15.58 o 0 0 3 5650.21 6386.78 200.47 o 2 0 3 9156.68 10667.38 333.54 o 4 0 3 4173.80 4304.97 60.67 o 6 0 3 361.99 364.01 5.81 o 8 0 3 17.37 22.32 1.17 o 10 0 3 235.89 217.90 4.29 o 12 0 3 199.31 244.65 4.41 o 14 0 3 124.27 126.91 3.16 o 16 0 3 27.11 17.19 1.85 o -19 1 3 27.08 25.75 1.28 o -17 1 3 1.04 2.52 0.65 o -15 1 3 23.58 16.99 0.83 o -13 1 3 126.71 139.72 4.84 o -11 1 3 940.22 903.16 9.12 o -9 1 3 2774.94 2810.17 45.39 o -7 1 3 3816.11 3595.30 78.63 o -5 1 3 55.75 60.51 1.05 o -3 1 3 821.44 629.82 6.68 o -1 1 3 45.51 34.67 1.15 o 1 1 3 265.04 214.41 2.73 o 5 1 3 452.13 348.13 3.77 o 7 1 3 394.73 421.16 4.55 o 9 1 3 153.78 137.42 3.10 o 11 1 3 6.93 11.78 0.93 o 13 1 3 85.08 96.78 1.85 o 15 1 3 12.73 10.52 2.32 o -18 2 3 9.54 8.38 0.92 o -16 2 3 0.70 1.63 0.68 o -14 2 3 322.41 409.81 5.15 o -12 2 3 755.44 687.38 7.31 o -10 2 3 494.02 437.59 4.65 o -8 2 3 59.16 41.70 1.21 o -6 2 3 1269.92 1162.43 26.39 o -4 2 3 36.59 27.40 1.55 o -2 2 3 762.25 571.21 6.24 o 0 2 3 2066.97 1816.85 20.60 o 2 2 3 1793.61 1814.39 17.48 o 4 2 3 1152.73 1184.55 12.34 o 6 2 3 361.77 315.86 7.25 o 8 2 3 1.66 1.26 0.68 o 10 2 3 61.40 65.60 1.04 o 12 2 3 74.99 89.89 1.84 o 14 2 3 40.96 32.64 1.33 o -19 3 3 14.76 13.87 2.07 o -17 3 3 28.44 25.60 1.11 o -15 3 3 118.51 132.10 4.61 o -13 3 3 243.36 243.77 3.33 o -11 3 3 1176.45 1114.88 11.43 o -9 3 3 555.52 572.21 12.44 o -7 3 3 1656.91 1772.22 20.28 o -5 3 3 2307.40 2548.17 33.19 o -3 3 3 318.19 232.22 3.22 o -1 3 3 1227.92 993.92 13.43 o 1 3 3 2574.46 2449.16 27.55 o 3 3 3 3235.89 3423.23 44.37 o 5 3 3 818.62 839.40 15.79 o 7 3 3 255.19 245.68 5.22 o 9 3 3 85.21 84.98 2.41 o 11 3 3 55.18 62.42 2.10 o 13 3 3 106.42 99.78 2.26 o 15 3 3 26.63 25.19 2.16 o -18 4 3 2.66 3.36 1.82 o -16 4 3 4.54 3.68 1.26 o -14 4 3 60.44 73.00 1.74 o -12 4 3 185.69 190.98 7.82 o -10 4 3 558.36 580.09 9.28 o -8 4 3 284.26 256.55 3.25 o -6 4 3 1588.01 1702.84 19.54 o -4 4 3 280.58 316.39 6.49 o -2 4 3 88.82 59.16 1.49 o 0 4 3 305.04 235.49 3.31 o 2 4 3 466.97 420.75 4.83 o 4 4 3 822.82 850.83 10.92 o 6 4 3 354.60 351.69 6.73 o 8 4 3 81.82 90.29 3.22 o 10 4 3 51.29 53.59 5.63 o 12 4 3 24.68 24.25 1.10 o 14 4 3 9.67 10.02 1.28 o -17 5 3 1.93 3.06 1.73 o -15 5 3 70.13 77.50 2.05 o -13 5 3 80.80 81.11 1.78 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