#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:41:50 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108060.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_2108060 _cell_angle_alpha 90.000 _cell_angle_beta 92.401 _cell_angle_gamma 90.000 _cell_length_a 20.1260 _cell_length_b 5.2212 _cell_length_c 25.1340 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file gw5049mo_in4meo200_0msup7.hkl _cod_data_source_block mo_in4meo200_0m _shelx_title ' mo_in4meo200_0m in I2/a (200K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.73 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 2 0 0 47.45 58.53 2.90 o 4 0 0 13685.25 12555.71 299.28 o 6 0 0 7703.96 7232.59 176.21 o 8 0 0 19493.02 18296.26 831.41 o 10 0 0 3625.83 4037.90 105.44 o 12 0 0 5114.27 6233.94 160.04 o 14 0 0 2559.20 2384.75 103.90 o 16 0 0 22.80 16.09 7.87 o 18 0 0 1213.50 1105.19 54.70 o 20 0 0 796.48 710.30 48.66 o 22 0 0 154.76 143.42 30.98 o 24 0 0 45.72 86.57 42.02 o 26 0 0 118.16 133.16 63.19 o 1 1 0 273.53 217.54 4.95 o 3 1 0 11601.45 12385.26 181.66 o 5 1 0 44228.95 47315.93 791.34 o 7 1 0 265.02 271.63 9.14 o 9 1 0 575.17 598.65 15.89 o 11 1 0 1.78 -0.41 3.18 o 13 1 0 5069.90 5494.90 104.80 o 15 1 0 301.75 300.83 14.60 o 17 1 0 2.65 1.55 5.52 o 19 1 0 553.00 599.69 28.46 o 21 1 0 78.84 50.57 26.06 o 23 1 0 128.99 129.19 20.43 o 25 1 0 70.64 20.14 24.46 o 0 2 0 20205.26 20731.87 430.77 o 2 2 0 363.12 335.54 9.24 o 4 2 0 8639.48 9456.04 165.36 o 6 2 0 405.20 434.85 13.74 o 8 2 0 1644.47 1752.82 41.28 o 10 2 0 1247.31 1267.33 33.20 o 12 2 0 553.76 576.82 29.47 o 14 2 0 4249.88 4397.15 95.61 o 16 2 0 141.12 160.82 18.71 o 18 2 0 18.94 3.31 11.10 o 20 2 0 277.08 281.00 26.33 o 22 2 0 15.76 12.51 14.38 o 24 2 0 30.77 47.01 32.33 o 1 3 0 6778.55 7363.16 102.89 o 3 3 0 410.29 419.95 12.69 o 5 3 0 318.69 302.45 12.98 o 7 3 0 92.17 95.61 10.21 o 9 3 0 94.17 57.46 9.54 o 11 3 0 264.23 311.58 16.60 o 13 3 0 573.74 625.00 33.40 o 15 3 0 25.29 10.25 14.15 o 17 3 0 961.31 1009.93 43.02 o 19 3 0 13.57 7.42 13.06 o 21 3 0 0.33 19.16 15.50 o 23 3 0 13.77 54.75 29.15 o 0 4 0 99.71 80.64 9.84 o 2 4 0 939.87 956.31 21.37 o 4 4 0 2589.56 2780.68 46.02 o 6 4 0 1738.75 1924.47 41.95 o 8 4 0 63.81 60.75 10.32 o 10 4 0 265.05 275.58 23.71 o 12 4 0 13.01 18.93 10.76 o 14 4 0 36.40 20.56 12.73 o 16 4 0 70.59 71.36 18.03 o 18 4 0 0.61 -17.15 17.15 o 20 4 0 96.24 92.84 26.22 o 1 5 0 10.97 10.55 6.39 o 3 5 0 51.19 56.49 8.21 o 5 5 0 370.35 451.23 48.44 o 7 5 0 355.26 348.61 28.37 o 9 5 0 28.70 41.26 14.86 o 11 5 0 123.18 117.03 19.00 o 13 5 0 191.68 224.40 25.51 o 15 5 0 42.08 57.07 20.44 o 17 5 0 8.97 13.42 18.46 o 0 6 0 5.04 9.18 16.93 o 2 6 0 150.79 160.66 18.35 o 4 6 0 194.31 203.98 20.90 o 6 6 0 1006.17 1192.38 48.14 o 8 6 0 11.42 33.60 19.25 o 10 6 0 17.55 33.73 20.49 o 12 6 0 7.12 0.65 20.45 o -26 1 1 29.10 46.72 35.00 o -24 1 1 1.85 -0.64 15.62 o -22 1 1 184.82 188.57 21.39 o -20 1 1 418.38 454.77 30.64 o -18 1 1 529.42 493.15 20.69 o -16 1 1 9.72 10.03 5.58 o -14 1 1 2.21 -1.43 4.02 o -12 1 1 403.13 392.68 17.27 o -10 1 1 344.32 311.24 11.46 o -8 1 1 259.91 233.71 12.79 o -6 1 1 1383.04 1271.69 25.93 o -4 1 1 35042.67 36330.29 922.51 o -2 1 1 2231.33 2041.26 30.35 o 0 1 1 3450.36 3325.75 54.48 o 2 1 1 38.83 36.96 5.06 o 4 1 1 33127.67 33591.74 562.70 o 6 1 1 1685.65 1702.82 34.17 o 8 1 1 1530.04 1743.15 41.82 o 10 1 1 560.17 444.77 16.12 o 12 1 1 2182.70 2103.51 67.19 o 14 1 1 26.86 23.49 5.03 o 16 1 1 291.29 294.71 28.67 o 18 1 1 1.12 4.70 7.44 o 20 1 1 106.21 110.68 14.29 o 22 1 1 285.55 329.84 28.13 o 24 1 1 24.07 30.86 26.16 o 26 1 1 92.40 148.25 36.03 o -25 2 1 17.24 39.76 22.90 o -23 2 1 30.02 40.51 16.51 o -21 2 1 0.88 5.93 12.40 o -19 2 1 407.22 487.18 32.33 o -17 2 1 104.77 79.47 15.49 o -15 2 1 1005.32 1027.49 33.28 o -13 2 1 0.05 -2.53 5.48 o -11 2 1 253.59 320.83 23.97 o -9 2 1 3469.39 3514.28 85.47 o -7 2 1 6.52 7.50 4.28 o -5 2 1 15.16 10.78 3.26 o -3 2 1 1814.41 1981.29 32.35 o -1 2 1 2072.51 2064.66 35.63 o 1 2 1 1762.94 1678.37 28.26 o 3 2 1 98.82 93.86 5.51 o 5 2 1 16.43 7.50 3.47 o 7 2 1 3.90 4.97 3.19 o 9 2 1 1749.42 1800.00 43.12 o 11 2 1 186.28 226.32 13.80 o 13 2 1 132.31 119.24 11.71 o 15 2 1 664.34 627.04 25.68 o 17 2 1 2432.68 2429.76 71.33 o 19 2 1 41.89 34.87 13.31 o 21 2 1 142.16 143.53 19.63 o 23 2 1 131.00 213.36 24.94 o 25 2 1 0.23 33.08 29.13 o -24 3 1 25.94 10.10 28.89 o -22 3 1 208.37 260.12 27.95 o -20 3 1 29.69 25.18 14.44 o -18 3 1 193.07 191.16 23.26 o -16 3 1 793.26 833.52 38.78 o -14 3 1 785.87 756.38 34.71 o -12 3 1 3074.93 3166.46 91.55 o -10 3 1 10.12 6.20 7.38 o -8 3 1 40.74 41.91 7.83 o -6 3 1 77.25 83.24 7.10 o -4 3 1 422.47 416.09 13.26 o -2 3 1 77.73 81.03 6.38 o 0 3 1 1038.07 1063.05 20.02 o 2 3 1 584.70 528.44 13.31 o 4 3 1 4211.36 4607.06 80.76 o 6 3 1 619.77 656.11 20.28 o 8 3 1 43.45 30.81 5.96 o 10 3 1 6271.85 6897.74 140.69 o 12 3 1 2881.80 2835.75 66.61 o 14 3 1 1174.93 1090.85 42.19 o 16 3 1 984.09 1025.36 42.33 o 18 3 1 933.62 989.81 43.78 o 20 3 1 14.52 4.77 14.14 o 22 3 1 170.85 162.91 23.71 o 24 3 1 42.05 119.80 36.51 o -21 4 1 24.47 4.60 18.14 o -19 4 1 0.11 -4.78 16.48 o -17 4 1 633.80 677.79 44.48 o -15 4 1 49.04 57.35 16.91 o -13 4 1 113.82 103.73 16.89 o -11 4 1 68.81 74.06 13.91 o -9 4 1 67.95 66.44 14.83 o -7 4 1 1014.35 1141.93 31.31 o -5 4 1 437.67 464.29 18.63 o -3 4 1 10.74 12.97 4.94 o -1 4 1 7.38 9.69 4.59 o 1 4 1 905.38 960.25 20.84 o 3 4 1 243.76 240.27 11.62 o 5 4 1 472.28 500.36 17.79 o 7 4 1 27.04 28.76 7.67 o 9 4 1 854.19 844.73 38.60 o 11 4 1 0.06 -1.97 8.60 o 13 4 1 37.97 37.47 13.38 o 15 4 1 0.92 -6.37 13.16 o 17 4 1 89.92 78.85 19.09 o 19 4 1 1.31 0.93 15.27 o 21 4 1 5.29 0.38 23.12 o -18 5 1 411.34 455.75 59.07 o -16 5 1 109.20 101.70 24.32 o -14 5 1 1.37 0.79 15.64 o -12 5 1 20.36 8.45 14.02 o -10 5 1 13.32 7.23 12.22 o -8 5 1 299.93 302.75 26.72 o -6 5 1 14.86 37.00 12.97 o -4 5 1 6.16 5.26 8.10 o -2 5 1 108.39 113.03 9.29 o 0 5 1 460.28 518.59 18.69 o 2 5 1 2.57 -6.32 6.32 o 4 5 1 53.45 31.20 10.15 o 6 5 1 80.78 96.22 14.95 o 8 5 1 0.02 -11.90 11.90 o 10 5 1 33.22 22.29 14.02 o 12 5 1 5.33 5.61 13.28 o 14 5 1 7.29 7.93 14.98 o 16 5 1 6.92 2.81 17.42 o 18 5 1 80.30 -3.09 40.50 o -13 6 1 552.57 707.63 55.69 o -11 6 1 58.08 95.22 24.20 o -9 6 1 2.14 25.05 18.75 o -7 6 1 8.22 -1.03 17.67 o -5 6 1 77.59 83.91 16.85 o -3 6 1 1.51 -10.43 12.49 o -1 6 1 9.20 14.89 12.20 o 1 6 1 10.11 4.31 12.26 o 3 6 1 6.44 5.98 11.87 o 5 6 1 66.41 78.55 18.37 o 7 6 1 19.09 19.34 16.41 o 9 6 1 1.35 -0.81 18.05 o 11 6 1 13.16 0.61 21.90 o 13 6 1 88.22 68.32 26.52 o -26 0 2 5.47 44.25 54.48 o -24 0 2 2207.81 2656.07 186.96 o -22 0 2 553.99 435.17 72.90 o -20 0 2 317.62 257.93 29.33 o -18 0 2 1.40 -6.48 6.48 o -16 0 2 668.03 645.46 29.17 o -14 0 2 736.69 700.34 28.98 o -12 0 2 3798.43 4302.53 143.89 o -10 0 2 9036.34 9151.86 225.96 o -8 0 2 731.90 636.67 22.40 o -6 0 2 1808.36 1936.16 91.56 o -4 0 2 432.58 314.63 27.94 o -2 0 2 4762.64 4328.78 103.77 o 0 0 2 3127.41 2870.55 63.75 o 2 0 2 800.33 678.03 15.97 o 4 0 2 11182.50 10832.68 240.42 o 6 0 2 3051.30 2976.76 76.60 o 8 0 2 3098.31 2978.61 78.62 o 10 0 2 1119.91 1064.14 50.09 o 12 0 2 182.28 175.47 16.51 o 14 0 2 4278.13 4750.99 127.46 o 16 0 2 1472.75 1347.01 47.76 o 18 0 2 64.34 76.45 21.36 o 20 0 2 524.05 465.27 31.31 o 22 0 2 1120.93 1055.86 65.65 o 24 0 2 103.25 156.28 34.78 o 26 0 2 17.34 67.65 52.26 o -25 1 2 251.33 207.97 27.21 o -23 1 2 169.83 131.57 18.97 o -21 1 2 469.20 431.72 45.18 o -19 1 2 2292.35 2289.88 68.65 o -17 1 2 327.89 312.40 19.72 o -15 1 2 8.63 5.96 4.85 o -13 1 2 435.15 388.91 15.16 o -11 1 2 77.87 55.23 5.97 o -9 1 2 631.06 609.49 16.19 o -7 1 2 3571.09 3680.04 93.53 o -5 1 2 8005.25 7611.14 178.99 o -3 1 2 11192.73 11096.36 206.91 o -1 1 2 1075.29 1117.48 21.47 o 1 1 2 266.12 251.31 6.70 o 3 1 2 662.10 757.12 18.76 o 5 1 2 191.23 168.31 9.17 o 7 1 2 6705.72 7091.76 124.79 o 9 1 2 3498.79 3973.02 81.42 o 11 1 2 834.24 845.56 25.01 o 13 1 2 523.65 460.08 15.90 o 15 1 2 905.05 863.15 24.45 o 17 1 2 1635.93 1574.05 44.23 o 19 1 2 1.15 8.75 9.38 o 21 1 2 480.91 460.50 37.32 o 23 1 2 63.83 77.93 15.90 o 25 1 2 21.10 28.68 24.89 o -24 2 2 0.93 16.38 21.13 o -22 2 2 84.06 103.34 19.93 o -20 2 2 394.00 430.56 30.82 o -18 2 2 725.45 703.90 35.58 o -16 2 2 7408.26 7745.85 183.85 o -14 2 2 497.91 479.62 21.04 o -12 2 2 170.79 141.73 13.27 o -10 2 2 3262.13 3247.40 70.51 o -8 2 2 3170.60 3418.59 72.52 o -6 2 2 423.95 370.43 22.40 o -4 2 2 4340.44 4751.79 95.58 o -2 2 2 2493.09 2716.23 45.13 o 0 2 2 5141.16 5051.61 74.30 o 2 2 2 1277.47 1203.47 21.58 o 4 2 2 5401.91 5621.34 102.00 o 6 2 2 1681.60 1821.31 38.71 o 8 2 2 935.41 1038.93 25.88 o 10 2 2 863.37 798.52 22.55 o 12 2 2 261.11 243.96 15.34 o 14 2 2 31.62 23.68 7.36 o 16 2 2 274.33 267.25 27.63 o 18 2 2 2208.43 2326.27 70.76 o 20 2 2 29.99 28.78 12.95 o 22 2 2 493.92 602.50 57.88 o 24 2 2 4.34 23.91 33.23 o -23 3 2 107.60 91.06 24.71 o -21 3 2 293.42 350.77 31.21 o -19 3 2 331.60 377.44 31.15 o -17 3 2 16.50 13.88 12.19 o -15 3 2 8.57 10.92 9.92 o -13 3 2 522.98 461.69 29.56 o -11 3 2 3177.08 3287.53 85.80 o -9 3 2 1.65 2.72 5.78 o -7 3 2 2908.67 3033.63 68.57 o -5 3 2 3.17 -1.42 3.84 o -3 3 2 4837.93 5423.87 81.94 o -1 3 2 1573.52 1583.53 29.72 o 1 3 2 21.81 16.62 4.26 o 3 3 2 102.78 135.96 7.45 o 5 3 2 153.22 148.69 10.82 o 7 3 2 19.32 18.30 5.40 o 9 3 2 819.58 828.57 43.65 o 11 3 2 812.88 830.35 28.05 o 13 3 2 7235.76 7761.75 159.32 o 15 3 2 1266.70 1340.28 51.97 o 17 3 2 689.11 785.61 44.08 o 19 3 2 0.76 -2.33 13.97 o 21 3 2 354.09 364.09 32.95 o 23 3 2 146.11 221.77 34.22 o -20 4 2 923.81 1046.44 60.91 o -18 4 2 0.00 6.31 14.96 o -16 4 2 312.09 322.41 28.46 o -14 4 2 10.62 0.32 11.22 o -12 4 2 13.12 7.73 10.53 o -10 4 2 170.20 131.88 25.00 o -8 4 2 335.69 267.20 18.66 o -6 4 2 7.74 0.41 6.06 o -4 4 2 6.14 -4.80 4.82 o -2 4 2 453.94 481.62 15.32 o 0 4 2 1155.38 1188.37 23.96 o 2 4 2 442.49 444.85 15.52 o 4 4 2 845.73 844.47 22.14 o 6 4 2 292.39 310.02 20.75 o 8 4 2 1060.12 1055.55 33.64 o 10 4 2 3175.79 3621.10 86.33 o 12 4 2 0.22 -0.07 10.52 o 14 4 2 19.75 11.32 12.07 o 16 4 2 161.99 105.10 23.34 o 18 4 2 49.04 58.80 29.75 o 20 4 2 0.68 -15.71 24.87 o -17 5 2 369.09 460.58 62.41 o -15 5 2 125.33 189.51 27.96 o -13 5 2 12.13 23.34 16.21 o -11 5 2 5.92 4.41 14.38 o -9 5 2 52.64 51.71 15.31 o -7 5 2 14.54 16.10 12.42 o -5 5 2 17.28 5.99 10.56 o -3 5 2 7.49 3.84 7.22 o -1 5 2 0.03 -5.93 5.93 o 1 5 2 50.40 38.23 7.39 o 3 5 2 403.24 437.57 18.69 o 5 5 2 167.03 150.53 14.82 o 7 5 2 111.42 111.39 16.32 o 9 5 2 4.99 7.35 11.29 o 11 5 2 2.61 0.98 12.36 o 13 5 2 541.91 696.08 42.08 o 15 5 2 4.75 -13.66 14.20 o 17 5 2 78.95 73.39 30.89 o -12 6 2 29.22 43.02 22.25 o -10 6 2 0.18 16.74 18.39 o -8 6 2 2.53 10.70 18.74 o -6 6 2 592.15 626.63 45.35 o -4 6 2 882.34 1013.81 64.24 o -2 6 2 137.94 141.16 16.79 o 0 6 2 80.64 89.69 14.03 o 2 6 2 35.94 23.16 11.94 o 4 6 2 48.32 46.61 13.78 o 6 6 2 545.18 583.13 37.50 o 8 6 2 184.70 165.34 24.13 o 10 6 2 41.52 23.71 18.33 o 12 6 2 16.00 21.30 21.88 o -26 1 3 59.41 101.66 49.99 o -24 1 3 35.95 17.18 16.21 o -22 1 3 185.12 178.51 25.97 o -20 1 3 2128.89 2261.84 69.57 o -18 1 3 339.41 319.87 18.19 o -16 1 3 1169.34 1278.00 34.97 o -14 1 3 81.80 69.44 10.73 o -12 1 3 0.77 0.59 3.50 o -10 1 3 40.06 26.85 6.82 o -8 1 3 482.97 508.91 17.68 o -6 1 3 3048.75 3016.47 71.06 o -4 1 3 828.51 881.25 21.09 o -2 1 3 11403.97 10965.13 188.45 o 0 1 3 1200.35 1105.93 19.55 o 2 1 3 3.63 3.28 2.82 o 4 1 3 2135.32 2143.79 44.97 o 6 1 3 1521.91 1651.24 37.11 o 8 1 3 115.47 107.34 7.61 o 10 1 3 241.86 258.92 14.15 o 12 1 3 1684.22 1682.95 42.07 o 14 1 3 6.75 3.47 5.93 o 16 1 3 496.65 493.09 25.19 o 18 1 3 77.79 87.40 12.83 o 20 1 3 216.22 206.12 23.84 o 22 1 3 47.20 42.27 20.72 o 24 1 3 13.23 41.46 23.28 o 26 1 3 2.20 52.12 33.48 o -25 2 3 1.77 9.66 15.79 o -23 2 3 157.43 183.49 23.07 o -21 2 3 125.37 162.86 29.56 o -19 2 3 235.24 238.88 22.79 o -17 2 3 409.94 432.62 32.40 o -15 2 3 6940.99 7036.31 144.51 o -13 2 3 2882.75 2950.75 67.38 o -11 2 3 232.74 204.73 20.71 o -9 2 3 4987.64 5160.94 105.27 o -7 2 3 14858.27 15839.72 298.84 o -5 2 3 419.22 277.70 15.11 o -3 2 3 11919.91 12831.72 204.33 o -1 2 3 2274.53 2258.92 38.55 o 1 2 3 309.22 301.32 8.99 o 3 2 3 219.61 215.39 11.56 o 5 2 3 1052.58 1121.81 26.70 o 7 2 3 665.52 546.24 16.76 o 9 2 3 42.43 42.87 5.98 o 11 2 3 267.53 289.73 21.96 o 13 2 3 593.77 590.90 23.06 o 15 2 3 225.50 249.84 26.35 o 17 2 3 1752.62 1782.92 64.66 o 19 2 3 98.31 106.71 17.69 o 21 2 3 73.99 62.22 15.28 o 23 2 3 18.13 32.57 17.62 o 25 2 3 207.61 250.28 40.58 o -24 3 3 24.81 -9.88 20.10 o -22 3 3 0.58 -7.18 17.34 o -20 3 3 94.91 131.57 26.73 o -18 3 3 1.31 6.32 12.32 o -16 3 3 68.67 74.99 15.81 o -14 3 3 43.25 15.63 17.50 o -12 3 3 763.91 703.10 26.78 o -10 3 3 14.80 8.23 6.26 o -8 3 3 1023.75 1078.43 31.64 o -6 3 3 75.83 82.71 11.66 o -4 3 3 261.73 302.00 11.70 o -2 3 3 1694.00 1748.17 33.71 o 0 3 3 9.34 4.70 3.77 o 2 3 3 1632.04 1690.84 30.92 o 4 3 3 1237.46 1179.49 29.93 o 6 3 3 930.86 1072.34 28.48 o 8 3 3 219.01 262.57 20.66 o 10 3 3 579.97 645.42 22.03 o 12 3 3 5.38 5.66 6.46 o 14 3 3 2114.46 2155.73 101.25 o 16 3 3 68.74 53.39 15.38 o 18 3 3 436.50 493.48 56.56 o 20 3 3 139.13 138.83 22.69 o 22 3 3 67.98 92.19 21.57 o 24 3 3 159.52 162.66 89.38 o -21 4 3 568.70 665.14 52.90 o -19 4 3 2.85 1.80 14.77 o -17 4 3 7.07 8.57 15.88 o -15 4 3 166.42 196.08 24.52 o -13 4 3 188.71 185.64 20.79 o -11 4 3 15.53 8.60 11.22 o -9 4 3 312.68 309.95 24.00 o -7 4 3 49.07 64.07 10.84 o -5 4 3 150.38 157.12 13.30 o -3 4 3 71.52 66.08 7.28 o -1 4 3 79.30 75.63 7.40 o 1 4 3 471.19 532.89 15.57 o 3 4 3 17.34 6.21 4.79 o 5 4 3 3.73 -0.48 5.69 o 7 4 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