#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:41:50 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108058.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_2108058 _cell_angle_alpha 90.000 _cell_angle_beta 92.308 _cell_angle_gamma 90.000 _cell_length_a 20.0880 _cell_length_b 5.2242 _cell_length_c 25.0330 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file gw5049mo_in4meo143_0msup5.hkl _cod_data_source_block mo_in4meo143_0m _shelx_title ' mo_in4meo143_0m in I2/a (143K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 435.82 _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 35.42 43.01 2.33 o 4 0 0 13552.36 11978.00 396.86 o 6 0 0 7994.00 7244.96 167.47 o 8 0 0 20558.67 21196.99 480.41 o 10 0 0 3681.05 3980.00 143.63 o 12 0 0 5530.02 6374.93 155.36 o 14 0 0 3047.92 2886.83 79.65 o 16 0 0 28.53 28.82 8.90 o 18 0 0 1494.84 1398.78 49.60 o 20 0 0 969.44 757.16 35.63 o 22 0 0 228.19 294.58 39.60 o 24 0 0 81.52 127.83 47.86 o 26 0 0 175.79 200.16 67.03 o 1 1 0 242.40 210.34 5.22 o 3 1 0 11387.39 12306.59 217.66 o 5 1 0 46150.23 49288.20 912.90 o 7 1 0 269.31 276.48 12.03 o 9 1 0 641.26 594.03 15.42 o 11 1 0 0.01 1.01 3.51 o 13 1 0 5888.54 6414.99 111.94 o 15 1 0 315.77 358.59 17.05 o 17 1 0 6.26 5.08 5.98 o 19 1 0 785.91 744.60 37.98 o 21 1 0 106.86 104.16 16.15 o 23 1 0 193.43 179.96 22.26 o 25 1 0 70.61 53.58 25.02 o 0 2 0 21901.05 22312.03 507.24 o 2 2 0 348.31 327.47 9.18 o 4 2 0 9452.82 10285.50 187.68 o 6 2 0 501.77 562.14 18.74 o 8 2 0 1826.05 1846.09 48.55 o 10 2 0 1224.98 1194.68 36.91 o 12 2 0 728.20 718.77 28.45 o 14 2 0 5215.60 5453.02 125.58 o 16 2 0 189.19 202.81 20.22 o 18 2 0 19.96 28.06 12.05 o 20 2 0 369.55 430.23 33.82 o 22 2 0 19.64 67.38 24.73 o 24 2 0 36.47 38.24 15.59 o 1 3 0 8073.28 8607.28 113.22 o 3 3 0 520.90 499.19 13.50 o 5 3 0 363.76 363.71 15.85 o 7 3 0 124.06 108.72 15.52 o 9 3 0 146.74 91.96 12.36 o 11 3 0 316.15 343.65 23.90 o 13 3 0 848.36 910.65 35.97 o 15 3 0 33.98 34.86 13.05 o 17 3 0 1374.82 1503.13 60.95 o 19 3 0 12.25 11.68 13.18 o 21 3 0 2.80 5.65 13.60 o 23 3 0 18.12 59.57 21.92 o 0 4 0 88.14 70.90 9.54 o 2 4 0 1388.34 1424.41 27.14 o 4 4 0 3322.78 3534.10 56.24 o 6 4 0 2231.27 2420.15 47.99 o 8 4 0 152.92 117.51 17.14 o 10 4 0 385.51 380.73 26.85 o 12 4 0 24.92 10.74 10.42 o 14 4 0 54.67 35.88 14.31 o 16 4 0 70.79 57.89 16.69 o 18 4 0 3.45 -21.00 26.50 o 20 4 0 145.20 151.22 26.97 o 1 5 0 16.44 10.14 6.58 o 3 5 0 30.03 26.80 7.41 o 5 5 0 481.15 586.21 38.34 o 7 5 0 584.62 608.26 37.21 o 9 5 0 53.97 56.75 16.18 o 11 5 0 227.31 291.49 35.47 o 13 5 0 279.09 280.79 36.56 o 15 5 0 52.59 76.83 21.31 o 17 5 0 15.46 9.68 19.40 o 0 6 0 23.24 20.73 17.98 o 2 6 0 285.92 291.28 19.45 o 4 6 0 327.37 358.52 30.98 o 6 6 0 1643.05 1810.61 58.65 o 8 6 0 13.66 0.24 18.54 o 10 6 0 21.06 -7.82 19.12 o 12 6 0 10.44 53.24 23.13 o -26 1 1 35.25 29.20 45.86 o -24 1 1 2.40 18.42 12.57 o -22 1 1 267.90 255.92 27.29 o -20 1 1 562.87 611.37 41.15 o -18 1 1 637.34 633.85 39.74 o -16 1 1 17.85 8.23 5.61 o -14 1 1 1.44 -0.35 4.29 o -12 1 1 448.38 437.02 17.78 o -10 1 1 334.37 312.38 13.07 o -8 1 1 289.65 252.73 12.92 o -6 1 1 1601.18 1472.12 36.90 o -4 1 1 35142.27 36550.27 755.74 o -2 1 1 2203.27 2067.86 37.90 o 0 1 1 3305.32 3150.30 49.16 o 2 1 1 46.13 40.63 4.01 o 4 1 1 34389.51 35030.24 636.88 o 6 1 1 1757.17 1838.66 39.01 o 8 1 1 1490.15 1816.60 39.24 o 10 1 1 620.07 467.66 13.79 o 12 1 1 2503.65 2370.56 46.63 o 14 1 1 43.06 40.42 7.30 o 16 1 1 419.37 453.49 23.41 o 18 1 1 3.06 13.66 8.38 o 20 1 1 129.45 138.05 15.93 o 22 1 1 429.15 438.67 31.25 o 24 1 1 33.46 40.85 18.67 o 26 1 1 149.81 220.36 43.76 o -25 2 1 16.63 32.47 16.21 o -23 2 1 23.18 48.30 17.21 o -21 2 1 1.06 28.04 19.83 o -19 2 1 538.30 603.56 35.63 o -17 2 1 51.96 49.16 14.20 o -15 2 1 1388.43 1442.53 46.95 o -13 2 1 0.15 0.19 7.49 o -11 2 1 292.00 348.31 20.92 o -9 2 1 3945.07 4089.15 93.21 o -7 2 1 24.44 24.14 6.55 o -5 2 1 9.06 2.04 3.76 o -3 2 1 1804.48 1914.66 35.12 o -1 2 1 2314.49 2198.05 36.11 o 1 2 1 1991.13 1871.09 29.66 o 3 2 1 129.30 138.45 6.61 o 5 2 1 33.14 20.53 4.36 o 7 2 1 8.62 10.09 5.07 o 9 2 1 2135.16 2150.25 55.58 o 11 2 1 197.54 224.11 17.33 o 13 2 1 176.81 173.62 19.30 o 15 2 1 770.30 700.42 32.37 o 17 2 1 3149.05 3220.91 84.96 o 19 2 1 41.05 45.72 15.35 o 21 2 1 265.89 259.59 25.26 o 23 2 1 200.45 268.40 30.06 o 25 2 1 0.11 14.82 18.89 o -24 3 1 33.98 38.39 21.79 o -22 3 1 356.64 365.49 41.17 o -20 3 1 69.25 74.79 21.00 o -18 3 1 256.14 247.11 24.52 o -16 3 1 1030.31 1078.84 57.17 o -14 3 1 967.56 888.25 36.14 o -12 3 1 3155.31 3203.20 114.58 o -10 3 1 28.01 20.73 8.53 o -8 3 1 64.56 71.45 9.21 o -6 3 1 78.11 77.90 8.40 o -4 3 1 340.57 356.27 13.59 o -2 3 1 122.39 111.93 7.34 o 0 3 1 1044.65 1083.76 20.78 o 2 3 1 771.02 755.24 16.13 o 4 3 1 5022.47 5409.18 89.03 o 6 3 1 834.78 839.70 23.28 o 8 3 1 109.39 84.65 10.60 o 10 3 1 7593.32 8168.63 178.01 o 12 3 1 3718.10 3606.81 90.40 o 14 3 1 1280.43 1194.30 43.49 o 16 3 1 1425.10 1408.56 49.87 o 18 3 1 1362.04 1519.73 54.65 o 20 3 1 12.51 13.75 13.55 o 22 3 1 224.07 262.86 27.98 o 24 3 1 71.44 145.13 30.42 o -21 4 1 39.11 31.25 26.45 o -19 4 1 0.31 5.89 15.60 o -17 4 1 753.49 757.78 41.27 o -15 4 1 41.28 39.79 31.84 o -13 4 1 146.09 161.47 23.86 o -11 4 1 111.73 99.60 15.40 o -9 4 1 98.50 93.32 14.59 o -7 4 1 1191.60 1310.97 38.50 o -5 4 1 609.26 623.28 19.95 o -3 4 1 27.44 24.03 5.62 o -1 4 1 15.98 11.87 5.03 o 1 4 1 1025.01 1069.75 21.87 o 3 4 1 394.14 398.42 14.79 o 5 4 1 727.72 734.01 20.12 o 7 4 1 11.92 1.56 8.16 o 9 4 1 1094.81 1049.70 46.09 o 11 4 1 0.16 2.01 9.61 o 13 4 1 63.22 44.96 14.18 o 15 4 1 1.38 -5.36 12.02 o 17 4 1 95.57 80.39 20.99 o 19 4 1 2.63 -17.82 17.82 o 21 4 1 14.83 12.87 18.64 o -18 5 1 623.33 812.39 145.80 o -16 5 1 175.57 155.99 26.19 o -14 5 1 3.28 -14.36 14.36 o -12 5 1 24.51 23.34 15.39 o -10 5 1 26.02 0.42 11.86 o -8 5 1 457.64 400.58 30.23 o -6 5 1 28.86 36.46 13.56 o -4 5 1 15.52 10.07 8.65 o -2 5 1 166.69 150.33 10.35 o 0 5 1 667.09 680.96 22.10 o 2 5 1 15.46 8.13 6.84 o 4 5 1 97.57 69.93 19.14 o 6 5 1 160.29 149.80 17.57 o 8 5 1 2.13 -11.12 12.16 o 10 5 1 55.42 51.64 15.51 o 12 5 1 1.10 -11.97 12.22 o 14 5 1 22.31 4.54 13.91 o 16 5 1 27.13 -10.47 17.23 o 18 5 1 140.33 115.98 59.37 o -13 6 1 928.92 1134.52 115.34 o -11 6 1 138.36 121.33 26.43 o -9 6 1 0.29 6.86 18.59 o -7 6 1 28.52 15.63 17.04 o -5 6 1 139.75 141.84 19.17 o -3 6 1 1.74 0.06 12.11 o -1 6 1 32.15 26.21 12.04 o 1 6 1 3.70 -7.57 11.38 o 3 6 1 14.21 -0.73 11.34 o 5 6 1 77.63 82.94 18.64 o 7 6 1 31.45 25.28 17.22 o 9 6 1 2.83 -11.04 17.36 o 11 6 1 32.20 8.59 18.32 o 13 6 1 139.75 133.38 31.79 o -26 0 2 6.69 52.23 46.95 o -24 0 2 3534.49 3897.21 233.03 o -22 0 2 686.52 612.06 74.67 o -20 0 2 404.71 274.82 23.52 o -18 0 2 0.02 1.81 8.25 o -16 0 2 741.56 752.17 52.31 o -14 0 2 878.16 837.97 39.58 o -12 0 2 4234.11 4708.28 118.33 o -10 0 2 10197.58 10252.99 375.42 o -8 0 2 710.74 592.72 34.04 o -6 0 2 1731.85 1811.11 46.81 o -4 0 2 359.88 257.38 22.18 o -2 0 2 4739.58 4231.76 133.51 o 0 0 2 3124.60 2934.74 69.68 o 2 0 2 767.27 659.54 14.99 o 4 0 2 10892.30 10880.87 213.47 o 6 0 2 3229.93 2992.85 73.38 o 8 0 2 3413.08 3193.22 79.90 o 10 0 2 1381.18 1234.13 37.81 o 12 0 2 185.80 166.11 14.41 o 14 0 2 4480.49 4992.62 155.90 o 16 0 2 1836.20 1689.12 63.83 o 18 0 2 62.87 60.03 12.52 o 20 0 2 645.66 490.58 51.66 o 22 0 2 1528.31 1503.83 178.12 o 24 0 2 203.98 337.78 67.28 o 26 0 2 27.93 78.30 49.94 o -25 1 2 381.35 370.14 35.71 o -23 1 2 227.12 217.06 24.25 o -21 1 2 526.97 494.33 32.14 o -19 1 2 3311.56 3350.92 139.95 o -17 1 2 410.36 411.67 22.70 o -15 1 2 18.38 7.35 5.58 o -13 1 2 564.91 477.09 24.77 o -11 1 2 113.76 89.96 13.79 o -9 1 2 676.70 649.00 18.76 o -7 1 2 3609.42 3772.23 83.92 o -5 1 2 8950.00 8802.04 204.50 o -3 1 2 10669.48 10520.40 215.59 o -1 1 2 1011.13 1006.37 21.39 o 1 1 2 238.22 217.60 5.77 o 3 1 2 745.80 850.16 19.81 o 5 1 2 103.00 89.02 6.20 o 7 1 2 7236.50 7633.90 127.33 o 9 1 2 3605.35 4133.35 80.52 o 11 1 2 914.44 939.35 26.11 o 13 1 2 511.91 486.82 25.12 o 15 1 2 1151.74 1121.15 33.10 o 17 1 2 2089.27 2112.78 53.00 o 19 1 2 0.08 14.54 8.79 o 21 1 2 683.30 736.27 36.38 o 23 1 2 85.63 73.53 15.32 o 25 1 2 32.51 39.91 32.79 o -24 2 2 8.54 17.49 19.79 o -22 2 2 120.75 153.06 20.14 o -20 2 2 610.09 691.02 56.75 o -18 2 2 918.81 876.23 41.78 o -16 2 2 8480.67 8929.89 195.34 o -14 2 2 485.57 459.49 26.50 o -12 2 2 156.81 150.82 14.26 o -10 2 2 4051.56 3997.31 80.64 o -8 2 2 3076.19 3413.06 75.75 o -6 2 2 403.95 382.46 20.56 o -4 2 2 4381.92 4906.34 93.96 o -2 2 2 2520.62 2588.71 44.70 o 0 2 2 5062.41 4920.17 69.21 o 2 2 2 1209.57 1138.37 20.06 o 4 2 2 5876.03 5987.41 103.06 o 6 2 2 1913.02 2086.57 41.76 o 8 2 2 948.63 1009.78 24.76 o 10 2 2 1102.87 1068.35 26.73 o 12 2 2 335.40 329.00 16.82 o 14 2 2 31.53 14.71 7.60 o 16 2 2 282.15 307.79 20.60 o 18 2 2 2746.09 2707.31 76.36 o 20 2 2 36.74 32.84 13.40 o 22 2 2 705.25 717.16 40.87 o 24 2 2 11.78 9.32 15.21 o -23 3 2 170.40 215.16 31.39 o -21 3 2 453.45 520.54 36.56 o -19 3 2 445.79 475.25 39.68 o -17 3 2 27.18 13.39 12.16 o -15 3 2 24.97 49.87 13.76 o -13 3 2 539.86 517.33 29.12 o -11 3 2 3722.95 3924.67 95.17 o -9 3 2 0.47 7.88 5.98 o -7 3 2 3386.24 3577.17 75.45 o -5 3 2 13.21 12.64 5.97 o -3 3 2 5357.49 5783.63 82.91 o -1 3 2 1670.45 1632.65 29.54 o 1 3 2 36.78 29.17 4.80 o 3 3 2 100.48 122.30 7.24 o 5 3 2 164.47 160.78 11.56 o 7 3 2 26.03 16.47 5.56 o 9 3 2 967.78 958.53 30.76 o 11 3 2 875.71 886.34 34.39 o 13 3 2 9040.63 9172.16 200.43 o 15 3 2 1635.40 1758.50 56.50 o 17 3 2 1029.12 1051.61 48.60 o 19 3 2 0.02 -4.82 13.70 o 21 3 2 528.83 483.85 48.86 o 23 3 2 199.66 281.03 30.08 o -20 4 2 1457.88 1633.20 75.69 o -18 4 2 0.15 0.38 19.11 o -16 4 2 497.49 599.37 37.97 o -14 4 2 17.57 11.58 12.70 o -12 4 2 9.05 -0.91 9.75 o -10 4 2 224.94 207.22 19.72 o -8 4 2 296.59 238.96 17.89 o -6 4 2 7.03 7.27 7.44 o -4 4 2 4.60 1.21 5.11 o -2 4 2 565.67 538.12 16.24 o 0 4 2 1522.20 1563.18 28.00 o 2 4 2 613.20 594.44 16.32 o 4 4 2 1099.87 1078.42 25.20 o 6 4 2 303.65 338.33 18.50 o 8 4 2 1502.00 1553.67 38.99 o 10 4 2 3809.92 4154.40 92.90 o 12 4 2 7.14 -4.01 9.43 o 14 4 2 34.52 27.58 13.50 o 16 4 2 279.60 286.78 27.48 o 18 4 2 121.67 143.40 22.70 o 20 4 2 0.05 -19.93 24.39 o -17 5 2 572.18 604.69 47.17 o -15 5 2 241.93 258.95 49.08 o -13 5 2 5.60 -3.12 15.59 o -11 5 2 5.90 6.28 14.95 o -9 5 2 71.18 67.24 15.49 o -7 5 2 23.81 24.47 13.44 o -5 5 2 35.07 34.30 12.37 o -3 5 2 32.07 18.13 7.66 o -1 5 2 0.87 -1.01 5.99 o 1 5 2 46.97 35.78 7.80 o 3 5 2 482.66 544.52 22.82 o 5 5 2 203.74 159.50 15.24 o 7 5 2 165.95 151.11 17.99 o 9 5 2 1.59 2.81 10.68 o 11 5 2 3.08 1.35 13.05 o 13 5 2 891.90 1033.46 46.82 o 15 5 2 14.85 11.25 21.18 o 17 5 2 136.90 121.01 38.14 o -12 6 2 47.72 101.27 26.07 o -10 6 2 0.83 1.36 19.33 o -8 6 2 2.62 43.44 19.56 o -6 6 2 971.05 1094.04 44.05 o -4 6 2 1398.49 1531.92 71.64 o -2 6 2 202.08 192.77 21.33 o 0 6 2 118.95 112.70 14.85 o 2 6 2 44.00 39.91 11.85 o 4 6 2 78.68 74.74 15.96 o 6 6 2 767.54 829.27 49.03 o 8 6 2 268.76 263.29 28.62 o 10 6 2 87.94 102.31 23.53 o 12 6 2 26.36 37.80 22.10 o -26 1 3 108.81 196.66 53.39 o -24 1 3 62.05 73.18 17.75 o -22 1 3 194.59 182.02 21.61 o -20 1 3 2750.50 3017.86 105.79 o -18 1 3 391.20 347.52 20.21 o -16 1 3 1378.77 1455.84 43.43 o -14 1 3 89.88 67.21 8.34 o -12 1 3 2.80 6.80 4.40 o -10 1 3 28.39 33.90 5.96 o -8 1 3 431.10 508.04 23.15 o -6 1 3 3312.35 3288.78 63.49 o -4 1 3 977.78 1059.07 29.70 o -2 1 3 11883.03 11679.50 187.74 o 0 1 3 1429.74 1253.84 27.64 o 2 1 3 6.46 4.53 4.09 o 4 1 3 2141.46 2161.18 51.68 o 6 1 3 1488.51 1662.73 32.66 o 8 1 3 83.99 80.83 8.62 o 10 1 3 209.11 249.92 16.48 o 12 1 3 1945.49 1891.71 44.42 o 14 1 3 9.83 13.50 5.30 o 16 1 3 599.56 581.38 27.48 o 18 1 3 107.31 114.04 13.49 o 20 1 3 247.22 243.97 19.67 o 22 1 3 66.52 54.21 27.08 o 24 1 3 13.17 53.83 23.35 o 26 1 3 1.99 47.67 37.15 o -25 2 3 6.88 10.84 15.85 o -23 2 3 252.26 273.64 37.75 o -21 2 3 203.14 224.76 24.79 o -19 2 3 358.32 387.63 30.80 o -17 2 3 357.41 376.94 26.81 o -15 2 3 8394.53 8575.36 164.82 o -13 2 3 3300.19 3464.99 73.98 o -11 2 3 317.95 271.35 19.32 o -9 2 3 5979.18 6261.48 124.23 o -7 2 3 17158.61 18377.01 327.68 o -5 2 3 495.23 372.35 14.12 o -3 2 3 12627.43 13562.26 221.77 o -1 2 3 2444.71 2457.67 39.69 o 1 2 3 306.85 301.09 10.50 o 3 2 3 211.15 216.31 12.09 o 5 2 3 1085.39 1216.38 27.50 o 7 2 3 715.69 657.98 18.59 o 9 2 3 26.26 31.83 8.24 o 11 2 3 263.80 298.56 15.12 o 13 2 3 784.97 791.67 26.19 o 15 2 3 265.61 277.97 19.49 o 17 2 3 2384.29 2407.41 60.17 o 19 2 3 155.63 160.97 20.47 o 21 2 3 108.52 92.47 17.74 o 23 2 3 23.89 55.51 31.85 o 25 2 3 366.92 372.12 62.17 o -24 3 3 60.54 39.87 20.96 o -22 3 3 0.65 5.66 15.62 o -20 3 3 153.69 147.88 22.83 o -18 3 3 0.51 12.46 12.23 o -16 3 3 90.84 74.51 15.01 o -14 3 3 79.36 50.21 12.08 o -12 3 3 646.91 602.75 36.35 o -10 3 3 16.34 21.33 6.87 o -8 3 3 1227.85 1339.00 35.69 o -6 3 3 53.02 63.00 8.57 o -4 3 3 210.71 229.40 14.26 o -2 3 3 2144.36 2248.79 42.47 o 0 3 3 5.19 0.54 3.66 o 2 3 3 1861.75 1878.74 32.38 o 4 3 3 1321.52 1236.69 30.26 o 6 3 3 1031.83 1146.67 29.14 o 8 3 3 244.26 287.15 14.96 o 10 3 3 681.23 715.52 22.51 o 12 3 3 0.44 3.72 6.55 o 14 3 3 2203.57 2223.19 65.43 o 16 3 3 53.02 46.49 13.96 o 18 3 3 579.16 579.62 38.49 o 20 3 3 178.58 165.40 23.38 o 22 3 3 99.35 101.19 21.80 o -21 4 3 945.15 1018.02 60.51 o -19 4 3 1.14 -13.90 13.90 o -17 4 3 25.89 27.09 15.60 o -15 4 3 187.27 234.54 31.09 o -13 4 3 252.23 257.70 26.97 o -11 4 3 9.27 18.62 10.24 o -9 4 3 456.21 443.69 27.03 o -7 4 3 96.39 102.91 12.36 o -5 4 3 149.30 152.55 14.27 o -3 4 3 78.46 66.34 7.51 o -1 4 3 84.83 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