#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:41:50 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108057.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_2108057 _cell_angle_alpha 90.000 _cell_angle_beta 90.950 _cell_angle_gamma 90.000 _cell_length_a 20.2960 _cell_length_b 5.1263 _cell_length_c 25.0050 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7370 _cod_data_source_file gw5049mo_in4meo142_0msup4.hkl _cod_data_source_block mo_in4meo142_0m _shelx_title ' mo_in4meo142_0m in I2/a (142K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 483.41 _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 0 556.23 474.24 19.11 o 4 0 0 10599.03 9073.70 177.29 o 6 0 0 13386.28 12085.73 230.45 o 8 0 0 26192.11 24827.55 973.93 o 10 0 0 13913.61 14903.35 287.59 o 12 0 0 4108.22 4423.08 95.75 o 14 0 0 4122.03 4083.91 115.40 o 16 0 0 215.02 276.71 20.02 o 18 0 0 3213.64 3124.50 79.33 o 20 0 0 38.65 18.25 12.18 o 22 0 0 9.53 14.30 10.92 o 24 0 0 23.91 38.78 31.09 o 26 0 0 16.54 31.10 35.97 o 1 1 0 307.38 287.14 6.61 o 3 1 0 237.55 304.79 8.27 o 5 1 0 28756.43 30233.94 445.68 o 7 1 0 346.38 310.19 9.37 o 9 1 0 393.17 298.55 9.65 o 11 1 0 12.52 20.88 4.19 o 13 1 0 5703.32 6224.44 93.08 o 15 1 0 1647.96 1653.35 33.77 o 17 1 0 53.16 40.78 6.65 o 19 1 0 187.55 175.04 13.98 o 21 1 0 56.30 38.96 13.84 o 23 1 0 219.92 190.90 19.78 o 25 1 0 266.40 227.20 41.02 o 27 1 0 4.37 9.58 25.67 o 0 2 0 19061.84 20064.23 384.28 o 2 2 0 692.87 769.07 14.02 o 4 2 0 13489.13 14906.59 189.13 o 6 2 0 2027.71 2136.15 47.49 o 8 2 0 1755.69 1778.77 43.07 o 10 2 0 2970.32 3049.61 64.99 o 12 2 0 808.22 674.26 21.07 o 14 2 0 7894.34 7948.97 145.03 o 16 2 0 2224.44 2210.59 56.44 o 18 2 0 172.07 185.54 22.64 o 20 2 0 8.05 15.72 11.53 o 22 2 0 3.35 32.22 10.97 o 24 2 0 323.19 332.57 37.35 o 26 2 0 105.70 125.72 35.09 o 1 3 0 5292.98 5839.87 72.78 o 3 3 0 3582.07 4056.01 53.32 o 5 3 0 2214.32 2423.66 40.35 o 7 3 0 622.17 604.72 18.76 o 9 3 0 359.86 314.08 15.57 o 11 3 0 716.45 688.82 34.90 o 13 3 0 1712.35 1719.03 48.15 o 15 3 0 6.60 -3.94 7.85 o 17 3 0 100.83 116.61 17.23 o 19 3 0 2.14 5.05 9.42 o 21 3 0 215.32 205.72 28.20 o 23 3 0 57.77 100.20 19.19 o 0 4 0 454.79 511.71 23.03 o 2 4 0 81.15 82.65 6.68 o 4 4 0 619.22 616.80 16.14 o 6 4 0 714.15 676.51 19.63 o 8 4 0 354.53 377.54 22.51 o 10 4 0 1802.62 2086.27 72.92 o 12 4 0 5.76 2.90 9.24 o 14 4 0 8.32 14.76 10.40 o 16 4 0 16.05 1.89 15.17 o 18 4 0 73.86 49.79 15.53 o 20 4 0 1251.50 1403.41 62.55 o 22 4 0 14.78 2.78 22.28 o 1 5 0 580.42 554.29 17.35 o 3 5 0 37.65 46.22 6.90 o 5 5 0 42.27 42.13 11.06 o 7 5 0 58.61 38.70 12.31 o 9 5 0 24.97 7.77 10.80 o 11 5 0 274.68 254.05 24.11 o 13 5 0 7.33 5.67 12.66 o 15 5 0 279.23 322.84 34.18 o 17 5 0 862.73 1065.05 56.99 o 0 6 0 462.16 412.38 50.76 o 2 6 0 787.86 824.98 29.66 o 4 6 0 571.56 543.11 41.70 o 6 6 0 3637.04 4075.06 150.90 o 8 6 0 137.70 189.84 27.73 o 10 6 0 1.55 -7.96 15.10 o 12 6 0 4.90 -2.47 15.54 o -26 1 1 4.95 2.92 15.40 o -24 1 1 158.36 167.58 20.37 o -22 1 1 11.76 24.20 11.03 o -20 1 1 338.64 313.38 27.91 o -18 1 1 314.59 274.50 15.08 o -16 1 1 31.18 17.60 5.25 o -14 1 1 30.41 32.46 5.43 o -12 1 1 110.94 119.72 9.61 o -10 1 1 741.40 801.24 17.74 o -8 1 1 435.82 371.95 11.77 o -6 1 1 857.40 860.63 18.64 o -4 1 1 925.14 944.73 23.72 o -2 1 1 3709.07 3646.40 52.59 o 0 1 1 2295.91 2301.82 31.85 o 2 1 1 3.70 4.05 1.86 o 4 1 1 8160.42 8370.84 115.53 o 6 1 1 126.18 132.72 8.32 o 8 1 1 1.31 0.77 2.30 o 10 1 1 157.24 122.65 7.44 o 12 1 1 1905.61 1893.33 34.41 o 14 1 1 359.33 378.42 14.04 o 16 1 1 29.00 16.45 5.08 o 18 1 1 121.99 131.43 10.62 o 20 1 1 134.74 132.49 15.29 o 22 1 1 93.11 68.23 12.65 o 24 1 1 45.21 27.67 12.62 o 26 1 1 55.01 46.43 23.84 o -25 2 1 134.10 93.86 17.59 o -23 2 1 35.58 54.70 14.08 o -21 2 1 18.45 25.09 10.33 o -19 2 1 168.70 156.42 21.94 o -17 2 1 0.02 4.09 7.44 o -15 2 1 147.79 168.09 12.77 o -13 2 1 1493.86 1386.37 33.28 o -11 2 1 133.98 124.97 10.39 o -9 2 1 0.09 0.23 3.66 o -7 2 1 0.01 2.45 3.34 o -5 2 1 1414.66 1628.77 34.77 o -3 2 1 11033.05 12195.25 137.37 o -1 2 1 2891.46 2877.05 50.07 o 1 2 1 191.75 191.59 7.57 o 3 2 1 2626.26 2702.50 35.70 o 5 2 1 153.07 141.64 11.16 o 7 2 1 32.18 29.41 4.71 o 9 2 1 16.20 15.50 3.50 o 11 2 1 1483.52 1506.72 45.59 o 13 2 1 207.00 155.90 9.79 o 15 2 1 8.46 15.87 6.98 o 17 2 1 3415.49 3457.30 78.85 o 19 2 1 64.08 51.90 11.83 o 21 2 1 149.75 184.14 24.60 o 23 2 1 620.37 662.08 35.99 o 25 2 1 313.75 292.64 38.13 o -24 3 1 12.12 14.57 16.25 o -22 3 1 271.90 300.80 25.62 o -20 3 1 198.55 224.14 22.12 o -18 3 1 1094.34 1160.37 41.52 o -16 3 1 59.71 57.57 12.63 o -14 3 1 717.35 705.44 30.11 o -12 3 1 687.55 676.65 29.02 o -10 3 1 738.63 707.56 22.47 o -8 3 1 2.15 -0.73 4.29 o -6 3 1 447.15 483.07 16.64 o -4 3 1 4.26 0.20 2.88 o -2 3 1 162.40 175.93 8.80 o 0 3 1 374.76 396.25 11.21 o 2 3 1 1935.40 2019.37 29.21 o 4 3 1 4079.57 4389.42 60.33 o 6 3 1 6116.45 6723.94 118.87 o 8 3 1 600.95 527.82 16.82 o 10 3 1 2444.64 2713.33 63.74 o 12 3 1 10152.53 10363.62 190.87 o 14 3 1 332.27 318.13 23.25 o 16 3 1 631.02 645.11 35.14 o 18 3 1 3256.00 3513.14 136.70 o 20 3 1 60.85 55.21 13.68 o 22 3 1 639.85 731.47 42.82 o 24 3 1 43.38 88.63 27.17 o -21 4 1 4.93 4.39 13.77 o -19 4 1 8.56 46.94 17.05 o -17 4 1 278.81 308.71 26.26 o -15 4 1 642.16 683.51 33.69 o -13 4 1 179.25 191.25 27.18 o -11 4 1 22.55 20.77 9.98 o -9 4 1 9.03 -3.51 7.14 o -7 4 1 81.54 90.01 11.15 o -5 4 1 244.84 255.51 12.60 o -3 4 1 539.15 563.03 15.81 o -1 4 1 786.45 820.74 17.36 o 1 4 1 80.49 61.33 6.09 o 3 4 1 160.22 130.26 8.32 o 5 4 1 33.72 38.67 6.11 o 7 4 1 185.92 184.31 13.24 o 9 4 1 787.22 805.22 29.28 o 11 4 1 1324.31 1269.94 51.54 o 13 4 1 1.10 8.07 9.42 o 15 4 1 1.38 -7.04 9.43 o 17 4 1 554.45 606.15 36.27 o 19 4 1 622.87 573.90 37.28 o 21 4 1 1.09 8.15 15.75 o -18 5 1 64.06 45.50 20.30 o -16 5 1 257.66 366.85 38.23 o -14 5 1 1.12 1.54 12.92 o -12 5 1 124.49 147.05 30.13 o -10 5 1 83.95 70.82 15.30 o -8 5 1 337.67 315.97 26.21 o -6 5 1 135.06 120.58 16.62 o -4 5 1 103.25 102.06 11.54 o -2 5 1 10.41 2.56 5.07 o 0 5 1 88.06 71.68 7.60 o 2 5 1 938.99 1091.25 25.24 o 4 5 1 147.71 161.64 12.24 o 6 5 1 27.94 20.90 9.41 o 8 5 1 56.12 30.70 12.71 o 10 5 1 1.02 -2.63 10.23 o 12 5 1 168.58 181.03 21.87 o 14 5 1 57.01 34.22 14.06 o 16 5 1 151.51 125.65 23.86 o 18 5 1 265.66 273.75 33.73 o -13 6 1 0.00 -6.77 15.47 o -11 6 1 487.58 552.48 52.42 o -9 6 1 0.71 10.71 15.90 o -7 6 1 913.46 978.05 47.03 o -5 6 1 5.40 6.45 12.08 o -3 6 1 45.45 39.84 12.08 o -1 6 1 1.06 11.76 10.72 o 1 6 1 725.39 736.58 36.61 o 3 6 1 110.66 95.39 13.57 o 5 6 1 469.58 454.59 29.87 o 7 6 1 407.08 444.59 30.83 o 9 6 1 43.14 30.95 17.67 o 11 6 1 8.92 8.44 16.57 o 13 6 1 380.04 436.40 41.66 o -26 0 2 514.37 459.97 71.87 o -24 0 2 4.26 26.74 28.88 o -22 0 2 181.16 169.92 28.06 o -20 0 2 796.51 794.24 45.78 o -18 0 2 117.90 108.53 15.56 o -16 0 2 548.69 533.20 25.20 o -14 0 2 935.02 945.02 43.40 o -12 0 2 4121.62 4696.10 159.26 o -10 0 2 2153.91 1975.94 107.75 o -8 0 2 1112.39 994.45 33.79 o -6 0 2 10637.81 10194.40 208.50 o -4 0 2 174.74 144.18 26.49 o -2 0 2 6967.56 6045.16 290.49 o 0 0 2 8250.76 7362.41 106.87 o 2 0 2 171.17 135.87 4.55 o 4 0 2 3310.07 3181.15 55.19 o 6 0 2 1392.79 1126.57 27.73 o 8 0 2 5908.43 5611.96 140.28 o 10 0 2 124.76 127.77 10.68 o 12 0 2 6.81 14.55 5.41 o 14 0 2 6397.13 7120.17 149.07 o 16 0 2 192.15 169.81 15.51 o 18 0 2 253.80 148.78 16.91 o 20 0 2 1073.14 990.82 38.57 o 22 0 2 1573.33 1426.30 67.02 o 24 0 2 92.95 173.41 42.41 o 26 0 2 4.86 17.99 30.31 o -27 1 2 106.40 100.98 39.14 o -25 1 2 1185.98 1223.65 52.51 o -23 1 2 267.87 220.20 21.69 o -21 1 2 0.02 18.28 9.54 o -19 1 2 400.04 380.82 28.59 o -17 1 2 281.26 304.34 17.40 o -15 1 2 131.91 116.81 9.21 o -13 1 2 4.90 13.89 4.66 o -11 1 2 1488.11 1415.97 30.46 o -9 1 2 1647.46 1493.42 56.74 o -7 1 2 1014.76 955.91 41.17 o -5 1 2 1784.41 1784.21 32.10 o -3 1 2 60.19 62.48 4.61 o -1 1 2 31.22 59.15 3.67 o 1 1 2 4.87 4.10 1.70 o 3 1 2 4444.31 4671.38 66.80 o 5 1 2 60.10 75.46 5.37 o 7 1 2 1605.95 1781.86 37.73 o 9 1 2 4373.28 4977.02 81.40 o 11 1 2 1473.53 1531.53 28.58 o 13 1 2 327.63 293.19 12.50 o 15 1 2 65.98 43.96 6.90 o 17 1 2 229.05 191.56 17.74 o 19 1 2 0.05 3.45 6.54 o 21 1 2 51.89 69.13 12.76 o 23 1 2 1456.96 1425.07 57.95 o 25 1 2 125.64 104.06 23.08 o 27 1 2 67.09 112.99 34.75 o -26 2 2 832.06 1013.08 150.75 o -24 2 2 191.13 228.11 30.09 o -22 2 2 15.25 28.65 11.06 o -20 2 2 287.48 323.71 24.39 o -18 2 2 60.43 43.65 21.66 o -16 2 2 4371.28 4451.34 94.42 o -14 2 2 42.62 49.33 7.83 o -12 2 2 2.78 8.47 5.24 o -10 2 2 487.16 364.02 21.97 o -8 2 2 7.37 2.61 3.68 o -6 2 2 4037.59 4384.09 74.13 o -4 2 2 183.17 171.36 10.20 o -2 2 2 2268.84 2491.88 35.28 o 0 2 2 3072.11 3168.20 43.22 o 2 2 2 14.65 13.32 3.00 o 4 2 2 1556.17 1572.26 32.16 o 6 2 2 2100.19 2197.35 38.52 o 8 2 2 285.69 265.02 10.98 o 10 2 2 1198.37 1164.72 27.87 o 12 2 2 191.59 182.73 12.21 o 14 2 2 4.84 2.95 5.35 o 16 2 2 14.58 15.85 7.68 o 18 2 2 1976.29 2076.32 56.11 o 20 2 2 4.63 -1.54 9.98 o 22 2 2 399.56 468.35 56.49 o 24 2 2 264.79 261.28 29.06 o 26 2 2 343.55 484.41 49.30 o -23 3 2 13.84 11.15 15.05 o -21 3 2 482.79 580.28 43.82 o -19 3 2 263.10 281.47 24.20 o -17 3 2 151.22 188.27 23.89 o -15 3 2 23.36 3.16 9.25 o -13 3 2 626.99 607.44 27.19 o -11 3 2 23.40 28.37 6.39 o -9 3 2 121.87 146.38 11.54 o -7 3 2 397.10 361.34 16.64 o -5 3 2 62.39 54.84 7.46 o -3 3 2 506.81 519.47 12.68 o -1 3 2 3733.39 3738.72 50.23 o 1 3 2 62.30 73.09 5.93 o 3 3 2 397.01 428.28 11.48 o 5 3 2 121.85 125.66 8.76 o 7 3 2 27.95 15.06 4.72 o 9 3 2 88.75 88.75 8.28 o 11 3 2 371.32 457.00 18.38 o 13 3 2 4535.51 4711.76 99.81 o 15 3 2 670.78 632.58 30.22 o 17 3 2 24.07 15.29 11.57 o 19 3 2 1053.71 1046.72 42.39 o 21 3 2 583.20 667.79 43.69 o 23 3 2 39.23 94.78 32.96 o -22 4 2 481.93 414.73 55.27 o -20 4 2 562.32 585.03 45.36 o -18 4 2 409.05 480.49 39.91 o -16 4 2 768.86 817.73 44.73 o -14 4 2 51.27 42.95 12.42 o -12 4 2 6.12 -1.07 8.21 o -10 4 2 318.00 290.16 22.05 o -8 4 2 145.48 139.67 13.41 o -6 4 2 274.62 242.77 14.20 o -4 4 2 150.40 167.71 10.24 o -2 4 2 955.36 979.39 28.78 o 0 4 2 108.95 81.45 6.80 o 2 4 2 261.85 276.21 11.90 o 4 4 2 1469.82 1531.16 27.45 o 6 4 2 34.19 33.67 6.56 o 8 4 2 325.17 340.58 18.02 o 10 4 2 59.39 44.78 10.12 o 12 4 2 0.02 -7.13 7.80 o 14 4 2 119.87 126.68 17.22 o 16 4 2 91.76 101.15 24.55 o 18 4 2 904.30 922.16 50.34 o 20 4 2 121.23 113.32 20.28 o 22 4 2 75.97 79.14 27.58 o -17 5 2 100.99 92.92 25.04 o -15 5 2 2.63 -13.40 17.53 o -13 5 2 152.31 161.31 23.60 o -11 5 2 257.44 286.28 38.31 o -9 5 2 96.30 98.49 16.07 o -7 5 2 263.84 265.62 23.95 o -5 5 2 4.43 5.10 8.31 o -3 5 2 63.94 75.87 9.15 o -1 5 2 789.82 846.33 19.05 o 1 5 2 166.51 171.15 12.24 o 3 5 2 841.26 860.08 23.02 o 5 5 2 2.21 -0.23 7.26 o 7 5 2 355.51 391.04 25.27 o 9 5 2 10.58 9.60 9.68 o 11 5 2 88.58 68.50 15.27 o 13 5 2 157.28 129.55 19.30 o 15 5 2 151.71 148.97 24.41 o 17 5 2 173.52 179.75 28.38 o -12 6 2 16.36 31.63 17.91 o -10 6 2 29.81 38.98 18.81 o -8 6 2 1.62 12.98 13.79 o -6 6 2 1254.04 1426.00 57.26 o -4 6 2 306.49 269.39 23.48 o -2 6 2 125.49 87.53 14.54 o 0 6 2 3.99 7.75 9.23 o 2 6 2 9.56 1.71 8.54 o 4 6 2 788.92 873.25 34.87 o 6 6 2 494.88 531.24 33.11 o 8 6 2 1092.94 1211.69 56.09 o 10 6 2 36.26 43.35 19.16 o 12 6 2 4.40 -3.87 15.61 o -26 1 3 202.52 217.01 26.37 o -24 1 3 0.11 -0.40 11.35 o -22 1 3 285.12 280.35 23.85 o -20 1 3 2498.24 2638.27 59.75 o -18 1 3 324.94 298.46 17.74 o -16 1 3 2532.81 2516.45 46.33 o -14 1 3 418.62 395.51 16.12 o -12 1 3 3013.36 3133.62 57.01 o -10 1 3 283.91 296.49 15.70 o -8 1 3 59.44 84.02 6.80 o -6 1 3 0.36 0.44 2.67 o -4 1 3 39670.14 38768.21 736.20 o -2 1 3 19103.91 19344.97 258.00 o 0 1 3 5217.31 4975.65 65.34 o 2 1 3 72.22 65.94 5.32 o 4 1 3 293.39 303.80 8.90 o 6 1 3 0.00 1.99 2.58 o 8 1 3 1271.54 1293.90 24.69 o 10 1 3 250.58 249.68 17.47 o 12 1 3 523.59 597.48 15.80 o 14 1 3 173.97 166.94 10.09 o 16 1 3 173.79 157.86 11.00 o 18 1 3 93.54 88.83 10.83 o 20 1 3 235.35 228.62 17.28 o 22 1 3 355.28 306.22 37.07 o 24 1 3 3.94 -2.59 11.20 o 26 1 3 58.83 63.60 22.44 o -25 2 3 4.49 -1.36 15.45 o -23 2 3 510.23 556.42 42.74 o -21 2 3 632.32 660.59 32.51 o -19 2 3 0.47 11.32 13.65 o -17 2 3 2023.60 2064.49 54.52 o -15 2 3 10931.48 11169.85 179.19 o -13 2 3 2492.28 2651.06 52.90 o -11 2 3 2084.43 1900.68 39.88 o -9 2 3 966.57 969.67 24.18 o -7 2 3 8252.72 9285.27 145.41 o -5 2 3 97.17 58.04 6.13 o -3 2 3 3624.23 3973.37 61.02 o -1 2 3 1602.77 1749.93 28.54 o 1 2 3 6556.55 6873.03 80.49 o 3 2 3 4257.46 4408.90 69.15 o 5 2 3 64.57 49.02 5.50 o 7 2 3 154.57 163.79 9.49 o 9 2 3 27.29 17.28 4.48 o 11 2 3 832.01 819.97 28.50 o 13 2 3 13.89 12.14 5.82 o 15 2 3 2324.55 2290.95 54.05 o 17 2 3 1066.52 1060.13 37.01 o 19 2 3 134.35 146.07 17.76 o 21 2 3 74.13 56.70 13.54 o 23 2 3 2.07 -3.75 12.60 o 25 2 3 148.18 197.99 23.14 o -24 3 3 101.98 58.40 19.82 o -22 3 3 4.99 -0.10 15.12 o -20 3 3 167.39 156.79 34.65 o -18 3 3 27.10 5.17 10.07 o -16 3 3 146.18 153.60 20.70 o -14 3 3 108.75 97.76 13.95 o -12 3 3 1098.56 1022.57 29.22 o -10 3 3 321.86 297.95 15.70 o -8 3 3 1750.03 1960.01 42.59 o -6 3 3 89.69 83.82 12.11 o -4 3 3 114.65 93.69 9.49 o -2 3 3 3182.96 3487.16 50.05 o 0 3 3 2043.08 2079.53 31.73 o 2 3 3 3307.00 3542.15 47.62 o 4 3 3 1007.49 1109.88 21.29 o 6 3 3 22.14 31.58 7.39 o 8 3 3 87.39 91.16 10.73 o 10 3 3 4528.28 4651.37 76.55 o 12 3 3 967.34 978.72 28.59 o 14 3 3 1865.51 1987.69 54.61 o 16 3 3 999.48 971.30 37.12 o 18 3 3 0.18 7.83 10.83 o 20 3 3 628.51 679.26 38.29 o 22 3 3 831.15 863.10 47.49 o 24 3 3 76.39 104.40 27.22 o -21 4 3 2083.41 2204.40 107.32 o -19 4 3 39.11 46.06 25.98 o -17 4 3 288.95 301.55 30.81 o 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