#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:43:29 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199173 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242205.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_2242205 _cell_angle_alpha 90.000 _cell_angle_beta 110.788 _cell_angle_gamma 90.000 _cell_length_a 11.4321 _cell_length_b 6.6263 _cell_length_c 12.4819 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file ld2140Isup2.hkl _cod_data_source_block I _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.85 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 14 0 -10 0.21 1.84 1.56 o 14 0 -8 0.15 2.36 1.16 o 4 0 -2 1.66 -0.39 0.45 o 2 0 0 4085.58 3730.05 75.94 o 4 0 0 1.44 -0.44 0.60 o 4 0 0 862.25 819.92 16.83 o 6 0 0 2229.81 2406.56 62.92 o 8 0 0 262.58 245.96 5.59 o 10 0 0 1605.14 1468.78 30.39 o 12 0 0 0.08 -0.40 0.67 o 14 0 0 39.46 49.75 3.72 o 1 1 0 30.97 13.21 0.39 o 3 1 0 1613.41 1610.41 23.18 o 5 1 0 1281.49 1305.04 18.88 o 7 1 0 53.91 38.05 0.90 o 9 1 0 364.28 334.12 5.27 o 11 1 0 100.18 75.93 2.09 o 13 1 0 8.05 39.28 4.86 o 0 2 0 3112.13 4042.97 81.99 o 2 2 0 129.43 124.93 1.97 o 4 2 0 739.39 912.23 24.74 o 6 2 0 172.42 194.27 3.13 o 8 2 0 25.23 17.33 0.75 o 10 2 0 249.82 196.75 4.21 o 12 2 0 0.08 -0.55 0.55 o 14 2 0 0.17 -0.08 0.86 o 1 3 0 2332.59 2384.86 34.24 o 3 3 0 12.09 4.14 0.59 o 5 3 0 28.85 25.20 0.75 o 7 3 0 248.61 234.66 4.18 o 9 3 0 955.57 826.24 15.05 o 11 3 0 79.47 61.11 1.93 o 13 3 0 259.97 382.28 7.78 o 0 4 0 7819.28 9974.14 201.87 o 2 4 0 29.23 27.82 1.59 o 4 4 0 45.13 39.88 2.69 o 6 4 0 1288.97 1202.34 19.37 o 8 4 0 32.65 21.16 1.07 o 10 4 0 606.57 602.07 14.03 o 12 4 0 127.88 114.27 3.06 o 1 5 0 10.54 14.39 1.00 o 3 5 0 13.62 13.28 0.70 o 5 5 0 143.30 127.98 3.48 o 7 5 0 108.72 105.72 2.64 o 9 5 0 893.98 893.63 16.42 o 11 5 0 221.03 217.33 4.91 o 0 6 0 1161.98 1399.91 28.96 o 2 6 0 0.69 -0.10 0.37 o 4 6 0 36.64 52.27 3.48 o 6 6 0 128.51 101.53 2.60 o 8 6 0 60.55 59.65 1.92 o 10 6 0 2.86 4.71 1.05 o 1 7 0 2.28 0.77 0.56 o 3 7 0 9.53 6.63 0.88 o 5 7 0 47.02 53.18 1.77 o 7 7 0 1.77 0.65 0.64 o 9 7 0 35.15 33.85 1.99 o 0 8 0 70.43 81.74 4.04 o 2 8 0 0.14 -0.35 0.63 o 4 8 0 110.67 100.64 2.73 o 6 8 0 54.30 42.07 2.19 o 1 9 0 13.80 6.83 1.34 o 3 9 0 152.76 148.90 8.45 o -15 1 1 208.76 246.22 7.64 o -13 1 1 253.62 247.17 6.02 o -11 1 1 199.17 172.09 3.37 o -9 1 1 52.86 86.39 1.70 o -7 1 1 4.41 0.94 0.37 o -5 1 1 369.00 394.46 5.91 o -3 1 1 8194.48 8036.45 146.10 o -1 1 1 12304.68 11467.05 218.81 o 1 1 1 3588.97 3524.28 50.87 o 3 1 1 39.86 41.48 0.78 o 5 1 1 3462.97 3923.19 85.99 o 7 1 1 231.75 189.10 3.29 o 9 1 1 67.40 190.63 4.27 o 11 1 1 259.26 242.03 5.05 o 13 1 1 50.50 63.21 2.87 o -14 2 1 75.86 71.38 2.62 o -12 2 1 25.24 21.35 1.43 o -10 2 1 4594.31 4424.94 76.84 o -8 2 1 3.91 8.58 0.60 o -6 2 1 58.67 55.15 1.25 o -4 2 1 2424.31 2626.41 79.28 o -2 2 1 12.61 4.26 0.40 o 0 2 1 12327.25 15626.42 223.70 o 2 2 1 53.03 48.87 0.93 o 4 2 1 396.41 463.19 28.11 o 6 2 1 1646.52 1661.72 24.06 o 8 2 1 270.02 221.13 4.52 o 10 2 1 472.72 392.23 7.62 o 12 2 1 39.32 31.49 1.48 o 14 2 1 123.79 130.46 4.78 o -13 3 1 29.33 31.86 1.44 o -11 3 1 1.44 1.27 0.63 o -9 3 1 1.34 13.27 1.90 o -7 3 1 17.75 14.91 0.79 o -5 3 1 687.94 851.80 44.62 o -3 3 1 540.35 555.51 8.21 o -1 3 1 9.54 13.91 0.44 o 1 3 1 3.46 3.20 0.28 o 3 3 1 100.72 137.59 3.55 o 5 3 1 1192.64 1148.18 18.23 o 7 3 1 263.34 217.27 4.47 o 9 3 1 549.69 735.70 16.92 o 11 3 1 334.42 333.91 6.80 o 13 3 1 22.61 22.01 2.17 o -12 4 1 132.74 115.38 3.04 o -10 4 1 406.04 374.82 7.44 o -8 4 1 0.38 -0.20 0.43 o -6 4 1 7.55 12.94 0.66 o -4 4 1 18.94 26.10 2.24 o -2 4 1 5.13 1.95 0.35 o 0 4 1 686.20 812.15 11.93 o 2 4 1 1.01 0.77 0.29 o 4 4 1 612.95 668.86 10.83 o 6 4 1 684.45 635.44 11.67 o 8 4 1 105.99 81.54 2.21 o 10 4 1 310.05 285.90 5.95 o 12 4 1 27.39 20.58 1.40 o -11 5 1 154.86 138.28 5.49 o -9 5 1 34.53 33.14 1.37 o -7 5 1 52.07 41.98 1.44 o -5 5 1 4.98 1.35 0.63 o -3 5 1 658.73 593.70 9.74 o -1 5 1 744.07 745.72 11.07 o 1 5 1 74.77 71.39 1.47 o 3 5 1 5.35 4.68 0.50 o 5 5 1 2366.81 2292.06 40.16 o 7 5 1 0.41 0.50 0.52 o 11 5 1 143.00 146.22 3.69 o -10 6 1 238.43 233.18 6.16 o -8 6 1 72.85 71.45 2.13 o -6 6 1 260.79 214.46 4.17 o -4 6 1 1550.60 1478.92 23.57 o -2 6 1 0.73 0.10 0.37 o 0 6 1 404.34 474.54 7.31 o 2 6 1 112.21 105.51 2.22 o 4 6 1 186.96 220.55 5.81 o 6 6 1 1046.95 1003.58 18.22 o 8 6 1 94.38 85.88 3.21 o 10 6 1 215.34 213.95 4.90 o -9 7 1 45.07 81.00 2.97 o -7 7 1 0.11 -0.72 0.72 o -5 7 1 184.98 201.45 9.41 o -3 7 1 73.95 70.27 2.31 o -1 7 1 778.16 765.42 12.57 o 1 7 1 314.65 291.72 5.85 o 3 7 1 9.15 7.57 0.80 o 5 7 1 95.85 90.38 2.47 o 7 7 1 6.68 3.73 0.78 o 9 7 1 129.80 121.91 3.88 o -6 8 1 30.07 34.44 1.83 o -4 8 1 102.66 293.61 11.99 o -2 8 1 192.86 177.71 4.57 o 0 8 1 227.59 253.80 6.06 o 2 8 1 108.03 94.82 2.92 o 4 8 1 3.66 3.98 0.79 o 6 8 1 6.56 3.75 0.90 o -3 9 1 105.26 85.05 3.60 o -1 9 1 17.43 12.95 2.36 o 1 9 1 2.39 0.51 0.83 o 3 9 1 39.02 38.83 1.89 o -14 0 2 11.58 13.11 2.28 o -12 0 2 26.98 24.16 3.46 o -10 0 2 150.58 142.56 3.64 o -8 0 2 701.00 661.04 13.94 o -6 0 2 1626.62 1668.66 34.05 o -4 0 2 1006.68 1069.71 21.87 o -2 0 2 2507.71 2372.46 48.19 o 0 0 2 2420.44 2585.12 53.40 o 2 0 2 464.93 584.78 14.16 o 4 0 2 1217.24 1262.46 25.83 o 6 0 2 126.46 118.87 4.05 o 8 0 2 267.64 255.49 5.82 o 10 0 2 1398.18 1279.78 26.69 o 12 0 2 26.96 21.74 2.56 o 14 0 2 33.21 25.90 3.12 o -15 1 2 3.17 2.77 1.26 o -13 1 2 232.36 207.42 5.22 o -11 1 2 504.63 482.58 8.18 o -9 1 2 274.43 532.36 8.09 o -7 1 2 554.22 482.92 7.27 o -5 1 2 1247.63 1308.28 18.92 o -3 1 2 3483.19 3716.01 53.22 o -1 1 2 1690.47 1686.31 24.18 o 1 1 2 4590.18 4400.14 68.87 o 3 1 2 1867.45 1762.07 25.35 o 5 1 2 291.64 355.92 8.43 o 7 1 2 13.43 12.23 0.61 o 9 1 2 30.52 22.45 1.00 o 11 1 2 78.50 79.51 1.97 o 13 1 2 107.74 99.44 3.88 o -14 2 2 3.32 4.55 0.96 o -12 2 2 3.12 1.19 0.57 o -10 2 2 2.06 -0.10 0.40 o -8 2 2 28.32 22.61 0.82 o -6 2 2 1529.32 1647.61 23.83 o -4 2 2 3827.20 4030.33 62.62 o -2 2 2 9.81 10.25 0.35 o 0 2 2 203.08 268.72 4.12 o 2 2 2 26.36 33.32 0.78 o 4 2 2 5.46 3.08 0.96 o 6 2 2 48.08 47.82 1.03 o 8 2 2 139.00 115.85 2.72 o 10 2 2 8.09 8.68 1.23 o 12 2 2 27.03 21.58 1.35 o -13 3 2 781.73 799.33 14.89 o -11 3 2 332.56 322.32 6.49 o -9 3 2 7.66 14.52 0.78 o -7 3 2 16.64 10.69 0.63 o -5 3 2 2637.61 2745.37 42.78 o -3 3 2 550.34 468.36 6.97 o -1 3 2 114.33 100.88 1.71 o 1 3 2 1754.24 1903.45 30.39 o 3 3 2 2430.25 2436.98 37.59 o 5 3 2 140.28 135.01 3.38 o 7 3 2 258.56 254.58 5.14 o 9 3 2 94.94 139.68 3.26 o 11 3 2 232.51 210.23 4.68 o 13 3 2 1.01 58.26 4.27 o -14 4 2 381.44 399.63 9.68 o -12 4 2 23.85 23.21 1.78 o -10 4 2 330.51 360.16 7.18 o -8 4 2 2.98 5.96 0.58 o -6 4 2 892.66 892.35 14.37 o -4 4 2 1179.34 1161.72 18.44 o -2 4 2 77.16 81.29 1.51 o 0 4 2 202.90 252.10 3.96 o 2 4 2 62.37 50.45 1.06 o 4 4 2 1960.58 1869.15 32.76 o 6 4 2 1428.08 1306.35 31.08 o 8 4 2 161.50 161.11 3.66 o 10 4 2 602.44 594.45 11.33 o 12 4 2 6.46 4.21 0.92 o -13 5 2 0.73 3.20 1.41 o -11 5 2 5.75 3.49 0.96 o -9 5 2 17.29 32.69 1.70 o -7 5 2 19.84 9.70 0.82 o -5 5 2 1051.78 1076.66 17.25 o -3 5 2 0.86 1.38 0.34 o -1 5 2 141.12 136.50 2.38 o 1 5 2 34.28 37.61 0.96 o 3 5 2 170.03 167.72 3.54 o 5 5 2 801.83 848.16 18.14 o 7 5 2 57.64 44.88 1.55 o 9 5 2 915.03 873.56 16.18 o 11 5 2 330.52 334.40 7.03 o -10 6 2 52.26 46.34 2.11 o -8 6 2 101.26 87.70 2.95 o -6 6 2 236.33 218.23 4.64 o -4 6 2 327.31 504.05 11.45 o -2 6 2 21.45 17.24 0.86 o 0 6 2 169.04 187.85 3.22 o 2 6 2 82.91 69.04 1.87 o 4 6 2 1.36 39.64 3.04 o 6 6 2 86.49 88.49 2.40 o 8 6 2 26.97 21.78 1.33 o 10 6 2 191.61 176.71 4.27 o -9 7 2 77.43 157.41 4.63 o -7 7 2 46.19 38.08 1.83 o -5 7 2 1547.60 1547.35 36.96 o -3 7 2 1.26 0.85 0.51 o -1 7 2 53.46 44.95 1.49 o 1 7 2 319.32 289.68 5.83 o 3 7 2 19.81 20.73 1.63 o 5 7 2 696.61 741.32 13.81 o 7 7 2 0.78 0.48 0.68 o 9 7 2 36.27 28.86 2.23 o -8 8 2 24.61 24.68 2.41 o -6 8 2 891.76 898.50 19.60 o -4 8 2 1394.80 1414.40 29.82 o -2 8 2 0.18 0.12 0.61 o 0 8 2 172.21 185.45 4.75 o 2 8 2 2.16 2.17 0.69 o 4 8 2 343.04 302.82 6.32 o 6 8 2 365.82 335.08 6.99 o -3 9 2 79.19 71.41 4.64 o -1 9 2 0.32 0.76 1.56 o 1 9 2 45.28 30.72 2.68 o -15 1 3 137.20 147.69 6.25 o -13 1 3 33.06 128.37 3.66 o -11 1 3 14.58 9.60 0.89 o -9 1 3 1466.55 1378.76 20.15 o -7 1 3 367.82 332.25 5.14 o -5 1 3 27.07 29.21 0.73 o -3 1 3 1340.91 1325.21 19.05 o -1 1 3 72.38 52.76 0.99 o 1 1 3 2072.56 1953.06 30.59 o 3 1 3 1938.45 1774.47 25.58 o 5 1 3 964.28 954.59 13.94 o 7 1 3 0.52 1.20 0.32 o 9 1 3 216.09 169.11 3.69 o 11 1 3 335.28 292.52 6.91 o 13 1 3 209.04 189.25 8.99 o -14 2 3 1.84 3.40 1.72 o -12 2 3 4.28 2.07 0.66 o -10 2 3 254.35 226.84 4.72 o -8 2 3 13.60 9.84 0.83 o -6 2 3 2398.98 2544.80 36.58 o -4 2 3 1053.52 1145.00 16.53 o -2 2 3 86.41 76.63 1.36 o 0 2 3 30570.81 37552.92 645.29 o 2 2 3 392.22 444.29 7.22 o 4 2 3 46.88 45.47 1.91 o 6 2 3 774.21 749.23 12.17 o 8 2 3 844.26 781.26 14.23 o 10 2 3 484.13 460.32 8.88 o 12 2 3 6.27 4.61 0.95 o -13 3 3 47.61 48.07 3.23 o -11 3 3 0.16 0.77 0.56 o -9 3 3 135.71 312.18 6.29 o -7 3 3 326.25 328.15 5.62 o -5 3 3 1611.76 1696.64 26.68 o -3 3 3 2.09 5.63 0.52 o -1 3 3 248.11 233.08 3.61 o 1 3 3 23.08 15.45 1.11 o 3 3 3 630.61 598.17 11.98 o 5 3 3 42.30 32.02 1.12 o 7 3 3 29.32 20.25 1.00 o 9 3 3 59.42 55.67 1.78 o -4 0 4 4.61 5.28 0.80 o -14 0 12 0.21 3.16 1.68 o 14 0 -6 0.00 -1.16 1.16 o 4 0 2 2.05 5.51 0.88 o 11 3 3 33.15 29.28 1.49 o 13 3 3 1.74 -0.02 1.17 o -14 4 3 225.02 239.42 6.36 o -12 4 3 8.01 4.73 0.86 o -10 4 3 36.57 18.47 2.14 o -8 4 3 19.22 7.61 0.61 o -6 4 3 25.44 36.90 1.06 o -4 4 3 106.45 110.60 1.95 o -2 4 3 102.26 94.05 1.72 o 0 4 3 874.71 1146.63 17.68 o 2 4 3 0.65 0.98 0.32 o 4 4 3 1101.54 1348.81 38.23 o 6 4 3 1354.85 1275.70 22.76 o 8 4 3 38.31 32.10 1.32 o 10 4 3 3.50 0.20 0.63 o 12 4 3 12.56 9.66 1.14 o -13 5 3 2.62 41.12 3.76 o -11 5 3 3.02 1.71 0.89 o -9 5 3 265.75 248.03 6.26 o -7 5 3 211.17 185.77 3.55 o -5 5 3 55.09 68.91 1.61 o -3 5 3 255.88 240.51 3.90 o -1 5 3 111.55 110.68 2.03 o 1 5 3 557.27 555.08 8.38 o 3 5 3 15.37 15.56 1.14 o 5 5 3 32.38 28.47 2.94 o 7 5 3 5.17 3.64 0.85 o 9 5 3 166.69 320.80 6.65 o 11 5 3 81.78 60.13 2.12 o -10 6 3 63.90 61.80 2.52 o -8 6 3 40.51 33.46 1.77 o -6 6 3 1585.59 1497.01 27.17 o -4 6 3 1031.56 942.92 15.30 o -2 6 3 73.58 65.44 1.60 o 0 6 3 684.81 805.91 12.04 o 2 6 3 53.35 50.10 1.56 o 4 6 3 516.27 477.68 9.09 o 6 6 3 15.22 12.19 1.00 o 8 6 3 3.01 3.31 1.26 o 10 6 3 420.85 446.05 10.27 o -9 7 3 779.30 763.06 14.88 o -7 7 3 191.57 173.17 4.85 o -5 7 3 310.37 310.92 7.55 o -3 7 3 13.93 10.80 0.95 o -1 7 3 261.01 246.67 5.79 o 1 7 3 51.78 37.39 2.09 o 3 7 3 26.14 27.46 1.26 o 5 7 3 0.10 0.73 0.62 o 7 7 3 1.98 1.40 0.72 o -8 8 3 221.59 235.65 7.97 o -6 8 3 20.03 9.38 1.15 o -4 8 3 0.23 6.94 1.09 o -2 8 3 35.91 29.47 2.00 o 0 8 3 274.63 292.07 8.56 o 2 8 3 5.42 4.17 0.79 o 6 8 3 86.17 91.42 3.07 o -3 9 3 48.88 39.28 3.44 o -1 9 3 3.62 0.68 1.26 o 1 9 3 6.86 3.21 1.17 o -14 0 4 102.78 106.77 4.02 o -12 0 4 18.83 16.24 1.98 o -10 0 4 9341.55 8930.95 180.65 o -8 0 4 875.75 807.28 16.90 o -6 0 4 73.09 56.71 1.59 o -4 0 4 2839.30 2808.78 56.76 o -2 0 4 769.89 875.54 17.90 o 0 0 4 22887.64 24906.09 516.30 o 2 0 4 259.92 261.40 5.60 o 4 0 4 481.55 433.83 9.23 o 6 0 4 2079.80 2048.96 41.94 o 8 0 4 1.59 1.22 0.52 o 10 0 4 1562.45 1409.22 48.52 o 12 0 4 118.76 107.42 5.79 o -15 1 4 121.36 140.99 5.11 o -13 1 4 40.27 98.87 5.14 o -11 1 4 1.45 0.20 0.41 o -7 1 4 734.59 714.09 10.56 o -5 1 4 460.13 473.43 9.30 o -3 1 4 474.59 483.50 7.88 o -1 1 4 2655.09 2726.37 39.49 o 1 1 4 2300.24 2463.37 35.31 o 3 1 4 89.69 54.84 1.15 o 5 1 4 2309.61 2472.39 38.57 o 7 1 4 77.42 52.67 1.36 o 9 1 4 58.30 179.56 3.92 o 11 1 4 209.90 212.39 5.38 o 13 1 4 21.23 19.74 2.36 o -14 2 4 80.45 89.89 3.63 o -12 2 4 126.05 120.53 2.62 o -10 2 4 230.99 211.11 3.93 o -8 2 4 15.62 12.93 0.65 o -6 2 4 553.62 630.87 9.34 o -4 2 4 758.88 927.91 13.45 o -2 2 4 0.07 0.35 0.16 o 0 2 4 1842.91 2200.45 31.60 o 2 2 4 201.53 187.54 3.27 o 6 2 4 6.72 1.10 0.39 o 8 2 4 4.62 4.16 0.63 o 10 2 4 96.03 74.57 2.26 o 12 2 4 43.54 31.21 1.84 o -15 3 4 1.85 1.22 1.04 o -13 3 4 21.71 45.35 2.41 o -11 3 4 190.24 168.61 3.87 o -9 3 4 722.20 703.24 11.53 o -7 3 4 4.06 0.93 0.34 o -5 3 4 24.25 27.18 0.68 o -3 3 4 1073.12 1057.52 15.38 o -1 3 4 2112.82 2175.58 31.28 o 1 3 4 1993.03 2066.21 29.74 o 3 3 4 499.19 470.27 7.79 o 5 3 4 5370.42 5242.66 90.48 o 7 3 4 36.96 28.44 1.15 o 9 3 4 53.00 91.92 2.48 o 11 3 4 20.21 24.45 1.46 o -14 4 4 86.19 79.80 2.95 o -12 4 4 0.46 -0.19 0.74 o -10 4 4 1485.64 1384.04 25.23 o -8 4 4 26.65 41.01 1.41 o -6 4 4 72.36 79.14 1.75 o -4 4 4 616.06 598.66 14.14 o -2 4 4 45.71 29.65 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