#------------------------------------------------------------------------------ #$Date: 2018-12-18 05:21:17 +0200 (Tue, 18 Dec 2018) $ #$Revision: 212638 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242789.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_2242789 _cell_angle_alpha 90.000 _cell_angle_beta 129.165 _cell_angle_gamma 90.000 _cell_length_a 26.2958 _cell_length_b 7.9996 _cell_length_c 16.9867 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file jj2205Isup2.hkl _cod_data_source_block I _shelx_title ' mo_pha15_0m in C2/c (RT)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.55 _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 2 0 0 13813.62 13186.56 110.06 o 4 0 0 40.26 21.10 7.62 o 6 0 0 2465.12 2358.87 57.47 o 8 0 0 14540.39 14427.07 188.06 o 10 0 0 1728.15 1663.40 65.53 o 12 0 0 7.46 19.46 18.40 o 14 0 0 675.62 653.84 58.73 o 16 0 0 630.53 597.68 69.85 o 18 0 0 74.42 98.57 44.76 o 20 0 0 59.37 170.13 63.05 o 22 0 0 8.02 150.82 98.90 o 24 0 0 1.66 -20.30 92.43 o 1 1 0 1147.96 1117.76 14.41 o 3 1 0 21212.19 19470.44 95.60 o 5 1 0 2023.98 2009.47 35.55 o 7 1 0 1045.44 1098.57 32.53 o 9 1 0 653.95 611.63 37.71 o 11 1 0 224.02 227.58 17.31 o 13 1 0 426.58 373.70 34.48 o 15 1 0 163.25 115.38 30.12 o 17 1 0 900.39 889.05 61.45 o 19 1 0 85.11 54.25 35.83 o 21 1 0 0.02 78.70 44.68 o 23 1 0 15.92 175.39 118.26 o 0 2 0 3847.15 3681.38 50.77 o 2 2 0 8886.39 8594.76 66.86 o 4 2 0 274.85 231.98 12.47 o 6 2 0 8439.05 8276.14 73.78 o 8 2 0 968.04 972.81 32.20 o 10 2 0 2251.68 2483.35 58.92 o 12 2 0 1.36 -4.16 13.51 o 14 2 0 24.04 3.22 24.61 o 16 2 0 633.99 586.58 51.87 o 18 2 0 903.74 985.71 80.39 o 20 2 0 2.73 -32.58 35.23 o 22 2 0 12.99 17.54 50.41 o 1 3 0 736.56 761.67 29.15 o 3 3 0 6629.59 6409.04 72.62 o 5 3 0 1134.29 1091.93 37.52 o 7 3 0 10.26 22.60 10.19 o 9 3 0 578.58 671.49 35.42 o 11 3 0 1109.80 1148.58 49.41 o 13 3 0 12.36 -0.64 16.01 o 15 3 0 1660.38 2037.01 88.66 o 17 3 0 476.59 532.13 58.07 o 19 3 0 182.43 209.82 50.05 o 21 3 0 109.63 210.67 82.16 o 23 3 0 0.87 54.57 64.95 o 0 4 0 471.35 517.25 48.68 o 2 4 0 516.91 547.39 28.89 o 4 4 0 712.69 718.42 30.81 o 6 4 0 205.42 169.45 16.15 o 8 4 0 3562.97 3840.14 80.10 o 10 4 0 95.28 84.24 19.05 o 12 4 0 12.28 -10.96 17.44 o 14 4 0 2.98 14.25 27.40 o 16 4 0 27.57 53.82 36.54 o 18 4 0 6.90 14.54 48.59 o 20 4 0 26.92 46.29 86.43 o 1 5 0 1957.69 2175.86 63.74 o 3 5 0 18.82 8.58 12.80 o 5 5 0 1184.67 1259.41 45.88 o 7 5 0 495.31 572.67 32.79 o 9 5 0 762.52 754.19 51.27 o 11 5 0 22.67 42.30 26.85 o 13 5 0 0.00 -10.35 31.56 o 15 5 0 349.10 375.61 54.36 o 17 5 0 235.39 201.56 50.11 o 19 5 0 19.62 -3.31 95.09 o 0 6 0 57.41 45.94 26.67 o 2 6 0 53.65 19.90 19.27 o 4 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1 1 18.52 16.04 7.42 o -5 1 1 0.00 -5.93 6.12 o -3 1 1 52899.23 50650.76 226.93 o -1 1 1 4260.64 4039.39 28.85 o 1 1 1 825.23 738.16 11.92 o 3 1 1 1948.33 1682.99 24.15 o 5 1 1 898.99 908.08 21.77 o 7 1 1 2149.50 2185.27 58.91 o 9 1 1 235.61 256.64 24.55 o 11 1 1 3726.88 4012.39 85.40 o 13 1 1 0.96 16.53 19.32 o 15 1 1 869.90 813.42 58.35 o 17 1 1 22.50 6.53 28.57 o 19 1 1 340.76 246.60 49.88 o 21 1 1 100.93 213.85 84.32 o 23 1 1 53.69 231.36 85.50 o -24 2 1 31.69 29.83 64.45 o -22 2 1 97.02 82.03 46.14 o -20 2 1 290.50 357.42 54.99 o -18 2 1 23.50 3.02 25.57 o -16 2 1 1212.70 1259.11 69.10 o -14 2 1 465.29 450.34 33.67 o -12 2 1 190.80 173.44 17.54 o -10 2 1 562.18 610.47 27.80 o -8 2 1 9378.28 9518.07 88.33 o -6 2 1 3157.59 2999.08 37.34 o -4 2 1 455.53 404.32 12.64 o -2 2 1 11346.57 11825.86 76.68 o 0 2 1 582.04 557.12 16.65 o 2 2 1 13029.61 12696.28 92.72 o 4 2 1 3277.83 3256.03 45.22 o 6 2 1 1177.42 1326.56 39.48 o 8 2 1 235.96 231.09 19.19 o 10 2 1 74.14 52.24 16.72 o 12 2 1 745.15 874.18 49.27 o 14 2 1 201.78 146.46 27.06 o 16 2 1 247.67 151.68 55.27 o 18 2 1 37.47 64.63 39.60 o 20 2 1 36.44 0.06 42.32 o 22 2 1 64.69 129.27 60.05 o -23 3 1 11.49 -38.07 67.14 o -21 3 1 427.45 555.03 118.55 o -19 3 1 129.00 124.01 37.59 o -17 3 1 101.47 41.93 34.30 o -15 3 1 33.76 14.03 24.00 o -13 3 1 682.16 661.50 38.95 o -11 3 1 1440.85 1546.00 48.55 o -9 3 1 133.11 145.68 15.94 o -7 3 1 861.95 827.21 26.24 o -5 3 1 723.20 711.41 25.37 o -3 3 1 43.85 55.82 14.59 o -1 3 1 983.13 933.81 31.86 o 1 3 1 760.38 738.86 25.68 o 3 3 1 175.69 170.57 12.78 o 5 3 1 3712.11 3987.58 59.25 o 7 3 1 74.46 55.03 13.57 o 9 3 1 2067.77 2172.26 57.78 o 11 3 1 940.41 1044.65 48.39 o 13 3 1 472.98 515.79 51.09 o 15 3 1 320.37 316.31 44.00 o 17 3 1 12.32 34.18 44.73 o 19 3 1 47.39 41.63 54.65 o 21 3 1 0.75 -53.28 55.24 o -22 4 1 99.88 20.84 74.95 o -20 4 1 206.46 227.65 104.17 o -18 4 1 703.53 751.37 79.74 o -16 4 1 0.29 -40.80 29.35 o -14 4 1 800.17 870.63 62.98 o -12 4 1 207.39 245.76 30.99 o -10 4 1 278.93 320.16 26.90 o -8 4 1 601.14 661.79 30.00 o -6 4 1 355.62 353.99 22.69 o -4 4 1 1.91 25.40 10.84 o -2 4 1 19.38 21.63 11.91 o 0 4 1 55.27 32.82 11.58 o 2 4 1 224.28 214.17 16.83 o 4 4 1 373.54 356.76 24.22 o 6 4 1 44.93 33.53 11.36 o 8 4 1 13.59 5.22 12.60 o 10 4 1 75.44 42.39 17.39 o 12 4 1 173.42 137.35 30.92 o 14 4 1 88.63 102.59 35.98 o 16 4 1 46.29 21.19 32.40 o 18 4 1 118.77 88.11 71.10 o 20 4 1 69.00 6.45 80.06 o -21 5 1 20.69 -41.75 59.24 o -19 5 1 228.46 185.17 70.95 o -17 5 1 246.08 270.25 51.61 o -15 5 1 15.27 2.38 33.53 o -13 5 1 129.38 114.02 34.06 o -11 5 1 40.30 -7.10 21.77 o -9 5 1 0.03 -14.83 16.07 o -7 5 1 23.81 20.72 14.24 o -5 5 1 380.57 453.22 31.45 o -3 5 1 1301.06 1369.57 54.68 o -1 5 1 136.20 93.11 18.95 o 1 5 1 1363.64 1494.40 51.76 o 3 5 1 1229.69 1206.01 37.29 o 5 5 1 843.27 881.84 30.95 o 7 5 1 614.36 686.27 46.01 o 9 5 1 243.90 215.47 36.22 o 11 5 1 92.61 85.00 30.99 o 13 5 1 9.68 -27.09 32.44 o 15 5 1 35.71 51.39 38.17 o 17 5 1 40.20 11.42 44.20 o 19 5 1 68.44 77.19 71.35 o -18 6 1 36.92 -59.30 58.50 o -16 6 1 273.61 360.19 55.25 o -14 6 1 90.01 94.22 43.03 o -12 6 1 0.46 16.02 28.58 o -10 6 1 3.38 -25.25 20.77 o -8 6 1 70.09 41.27 22.88 o -6 6 1 249.18 217.12 33.07 o -4 6 1 25.07 -6.31 18.51 o -2 6 1 105.21 151.63 26.19 o 0 6 1 123.09 127.77 25.19 o 2 6 1 88.94 75.79 23.01 o 4 6 1 227.22 204.71 27.38 o 6 6 1 41.72 27.83 19.23 o 8 6 1 54.89 53.20 23.43 o 10 6 1 213.97 154.89 35.26 o 12 6 1 149.66 142.45 44.21 o 14 6 1 214.22 193.71 50.10 o 16 6 1 27.69 13.24 48.07 o -17 7 1 9.51 22.15 54.89 o -15 7 1 12.03 64.69 45.07 o -13 7 1 6.18 12.42 42.68 o -11 7 1 215.20 199.25 48.15 o -9 7 1 10.40 34.59 32.55 o -7 7 1 68.48 75.20 28.94 o -5 7 1 1.76 2.14 26.22 o -3 7 1 10.60 30.06 30.04 o -1 7 1 36.71 27.04 29.31 o 1 7 1 71.68 40.87 27.89 o 3 7 1 269.13 238.44 34.00 o 5 7 1 5.79 17.37 23.58 o 7 7 1 25.00 30.02 23.66 o 9 7 1 79.05 71.64 35.43 o 11 7 1 18.06 0.79 37.08 o 13 7 1 5.93 1.64 43.42 o 15 7 1 2.42 -4.73 56.91 o -14 8 1 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937.99 37.21 o 4 0 2 131.69 95.58 15.67 o 6 0 2 34099.88 35510.55 380.04 o 8 0 2 4960.71 5541.84 98.03 o 10 0 2 502.95 556.18 39.39 o 12 0 2 80.17 125.04 47.13 o 14 0 2 390.08 353.00 57.82 o 16 0 2 1295.12 1154.92 142.66 o 18 0 2 51.73 114.56 49.54 o 20 0 2 15.24 142.08 134.87 o 22 0 2 0.92 86.03 87.73 o -25 1 2 7.46 222.82 83.78 o -23 1 2 66.23 111.18 45.85 o -21 1 2 83.68 90.12 35.34 o -19 1 2 433.60 483.12 47.96 o -17 1 2 1101.27 1019.56 65.94 o -15 1 2 535.55 565.89 36.04 o -13 1 2 261.56 251.66 20.56 o -11 1 2 7718.04 7924.94 90.89 o -9 1 2 751.15 803.26 24.36 o -7 1 2 1591.75 1496.25 37.52 o -5 1 2 10685.71 10687.86 67.03 o -3 1 2 5100.90 4635.74 37.67 o -1 1 2 0.22 -7.85 3.92 o 1 1 2 1052.60 960.44 20.79 o 3 1 2 1375.69 1378.08 27.32 o 5 1 2 339.06 305.21 21.99 o 7 1 2 31.37 34.80 12.88 o 9 1 2 1750.37 1943.64 58.49 o 11 1 2 847.48 995.68 52.00 o 13 1 2 368.15 408.97 41.05 o 15 1 2 352.98 272.93 40.52 o 17 1 2 143.45 77.49 36.34 o 19 1 2 8.69 43.07 43.55 o 21 1 2 1.81 47.00 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214.62 16.32 o 1 3 2 5310.34 5232.79 73.86 o 3 3 2 244.49 222.61 19.19 o 5 3 2 129.48 104.39 13.97 o 7 3 2 973.79 1008.60 43.33 o 9 3 2 517.08 500.63 33.66 o 11 3 2 122.60 71.70 21.62 o 13 3 2 241.63 258.69 34.07 o 15 3 2 0.66 -18.88 33.59 o 17 3 2 128.11 24.55 51.05 o 19 3 2 9.37 -25.16 65.22 o -22 4 2 254.09 227.92 89.22 o -20 4 2 149.73 126.73 57.85 o -18 4 2 31.45 16.20 34.77 o -16 4 2 267.78 235.75 47.56 o -14 4 2 386.64 389.14 42.71 o -12 4 2 687.56 670.69 42.97 o -10 4 2 147.13 191.23 22.34 o -8 4 2 753.54 791.63 42.57 o -6 4 2 2228.69 2317.91 58.88 o -4 4 2 1629.09 1561.00 52.03 o -2 4 2 487.50 455.74 29.12 o 0 4 2 9.86 -6.33 9.40 o 2 4 2 19.76 -7.17 10.75 o 4 4 2 3042.80 3245.64 67.77 o 6 4 2 1093.69 1105.53 37.48 o 8 4 2 1429.65 1646.26 58.98 o 10 4 2 14.26 16.73 20.34 o 12 4 2 698.54 784.39 62.65 o 14 4 2 164.29 166.45 40.21 o 16 4 2 52.00 27.34 45.69 o 18 4 2 47.44 -23.65 57.31 o -21 5 2 14.72 -31.78 49.72 o -19 5 2 169.32 129.48 54.25 o -17 5 2 111.31 66.25 39.18 o -15 5 2 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88.66 o -15 7 2 35.15 36.67 46.73 o -13 7 2 25.73 57.60 40.66 o -11 7 2 43.41 46.31 35.83 o -9 7 2 7.40 16.72 28.81 o -7 7 2 460.41 576.74 58.55 o -5 7 2 0.27 -8.31 28.21 o -3 7 2 384.56 325.17 44.69 o -1 7 2 9.53 24.03 26.63 o 1 7 2 4.89 31.12 22.63 o 3 7 2 28.49 26.51 23.39 o 5 7 2 34.33 49.96 24.56 o 7 7 2 30.69 56.33 28.60 o 9 7 2 56.61 59.94 35.54 o 11 7 2 19.43 71.97 41.94 o 13 7 2 98.22 129.07 57.67 o -14 8 2 61.61 8.51 54.76 o -12 8 2 174.18 159.89 57.04 o -10 8 2 1.68 2.49 42.75 o -8 8 2 43.88 54.06 44.77 o -6 8 2 27.71 91.79 41.26 o -4 8 2 131.35 124.86 42.05 o -2 8 2 1.91 10.60 38.63 o 0 8 2 94.94 86.95 43.06 o 2 8 2 28.40 74.07 36.84 o 4 8 2 5.72 34.06 29.53 o 6 8 2 29.40 88.08 33.44 o 8 8 2 17.73 28.88 45.48 o 10 8 2 3.06 2.98 47.08 o -9 9 2 0.83 32.93 62.84 o -7 9 2 12.27 28.32 58.96 o -5 9 2 2.91 30.93 46.30 o -3 9 2 7.05 65.64 57.11 o -1 9 2 5.16 61.71 51.15 o 1 9 2 48.52 281.49 74.75 o 3 9 2 35.51 177.75 63.11 o 5 9 2 15.55 158.94 87.08 o -25 1 3 9.00 122.46 76.52 o 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