#------------------------------------------------------------------------------ #$Date: 2021-07-29 08:54:49 +0300 (Thu, 29 Jul 2021) $ #$Revision: 267816 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243881.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_2243881 _cell_angle_alpha 90.000 _cell_angle_beta 107.841 _cell_angle_gamma 90.000 _cell_length_a 13.4029 _cell_length_b 15.8310 _cell_length_c 19.6257 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.7365 _cod_data_source_file mw2178Isup2.hkl _cod_data_source_block I _shelx_title ' 1408' _shelx_refln_list_code 4 _shelx_f_calc_maximum 646.52 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 5179.82 5367.63 93.96 o 4 0 0 10.05 27.90 14.28 o 6 0 0 10291.09 9206.65 253.89 o 8 0 0 14799.04 14692.63 388.77 o 10 0 0 6362.99 6675.30 232.07 o 12 0 0 5868.69 5651.81 227.71 o 14 0 0 449.63 583.94 73.79 o 16 0 0 224.86 284.83 63.47 o 2 1 0 10753.41 11381.43 208.97 o 3 1 0 65.35 60.44 10.01 o 4 1 0 1032.79 973.55 28.51 o 5 1 0 1750.54 1562.60 36.11 o 6 1 0 14.77 7.91 9.77 o 7 1 0 11857.05 12173.85 202.03 o 8 1 0 3581.54 3262.66 94.92 o 9 1 0 472.11 420.67 35.98 o 10 1 0 6811.52 6389.66 161.68 o 11 1 0 1884.43 1740.66 77.98 o 12 1 0 54.97 82.36 34.71 o 13 1 0 295.16 284.42 38.51 o 14 1 0 981.72 1215.50 74.51 o 15 1 0 471.31 492.74 53.16 o 16 1 0 811.49 1045.34 74.55 o 17 1 0 243.38 278.88 57.52 o 1 2 0 10326.88 10882.09 168.97 o 2 2 0 159.68 172.98 11.22 o 3 2 0 19355.15 19374.84 257.33 o 4 2 0 221.07 222.22 11.98 o 5 2 0 2079.19 2471.46 112.40 o 6 2 0 131.89 171.08 14.34 o 7 2 0 2081.72 1965.16 60.41 o 8 2 0 2343.38 2356.22 64.67 o 9 2 0 3457.53 3085.62 97.03 o 10 2 0 5.21 16.60 16.19 o 11 2 0 165.13 172.70 38.28 o 12 2 0 33.83 27.44 21.82 o 13 2 0 842.18 873.56 59.52 o 14 2 0 6.37 -17.99 23.95 o 15 2 0 568.74 590.39 55.46 o 16 2 0 27.68 21.67 28.75 o 1 3 0 421.87 446.21 15.76 o 2 3 0 249.42 291.49 10.64 o 3 3 0 944.52 913.04 23.35 o 4 3 0 183.64 170.50 11.07 o 5 3 0 6280.44 6087.57 88.21 o 6 3 0 2298.53 2363.04 63.19 o 7 3 0 4037.69 4027.72 80.22 o 8 3 0 1392.94 1373.98 41.10 o 9 3 0 100.13 77.60 16.19 o 10 3 0 375.13 411.70 36.37 o 11 3 0 438.18 454.32 40.10 o 12 3 0 118.29 133.64 25.65 o 13 3 0 292.15 231.57 34.96 o 14 3 0 22.85 66.92 27.17 o 15 3 0 136.98 130.74 30.59 o 16 3 0 236.24 318.95 70.61 o 0 4 0 1805.34 1534.44 46.02 o 1 4 0 24426.20 24612.07 375.02 o 2 4 0 635.20 570.76 17.64 o 3 4 0 10368.06 10723.34 165.61 o 4 4 0 1445.02 1434.22 34.58 o 5 4 0 73.93 52.44 8.93 o 6 4 0 1866.57 1820.42 47.68 o 7 4 0 452.45 401.32 20.53 o 8 4 0 1974.91 1975.84 50.64 o 9 4 0 166.17 128.85 15.61 o 10 4 0 549.06 517.37 33.07 o 11 4 0 1483.66 1512.93 71.16 o 12 4 0 236.55 229.83 31.96 o 13 4 0 570.03 510.96 47.44 o 14 4 0 601.96 573.23 81.72 o 15 4 0 0.71 -48.00 48.00 o 1 5 0 6939.01 7115.63 176.93 o 2 5 0 5751.64 5545.50 186.85 o 3 5 0 59.59 41.20 6.78 o 4 5 0 3845.21 3985.10 68.38 o 5 5 0 8506.30 8210.05 154.71 o 6 5 0 0.14 2.84 9.79 o 7 5 0 4310.47 4084.47 105.41 o 8 5 0 70.24 57.21 12.06 o 9 5 0 687.69 694.06 37.62 o 10 5 0 61.06 24.75 15.39 o 11 5 0 3240.04 3472.40 112.48 o 12 5 0 0.73 16.59 24.20 o 13 5 0 1319.66 1275.40 111.08 o 14 5 0 177.98 96.80 48.00 o 15 5 0 60.37 54.74 48.00 o 0 6 0 201.25 138.05 13.88 o 1 6 0 7.58 19.14 8.13 o 2 6 0 18.39 17.89 15.67 o 3 6 0 1411.42 1462.26 38.07 o 4 6 0 95.58 117.83 9.50 o 5 6 0 451.39 526.85 18.29 o 6 6 0 596.49 650.44 21.00 o 7 6 0 708.30 642.43 25.54 o 8 6 0 148.21 153.73 14.94 o 9 6 0 2852.00 2870.06 65.52 o 10 6 0 286.57 302.92 23.23 o 11 6 0 324.57 322.99 24.69 o 12 6 0 397.11 331.64 59.11 o 13 6 0 977.32 1050.07 103.14 o 14 6 0 61.52 34.12 38.88 o 15 6 0 45.92 -46.02 54.74 o 1 7 0 5862.87 5827.99 102.22 o 2 7 0 2708.42 2663.90 70.02 o 3 7 0 248.78 244.31 17.28 o 4 7 0 6348.20 6494.43 110.91 o 5 7 0 8514.54 8365.09 112.00 o 6 7 0 433.32 470.91 19.03 o 7 7 0 2007.93 1982.76 58.53 o 8 7 0 543.41 628.56 26.82 o 9 7 0 1119.97 1085.85 51.21 o 10 7 0 686.59 718.56 41.44 o 11 7 0 3144.82 3245.92 183.29 o 12 7 0 573.16 602.59 79.34 o 13 7 0 2300.96 2090.22 149.16 o 14 7 0 400.26 450.26 80.93 o 0 8 0 2559.42 3202.17 92.83 o 1 8 0 4546.30 4926.86 90.62 o 2 8 0 1526.22 1414.61 44.54 o 3 8 0 617.24 501.05 22.93 o 4 8 0 1437.34 1447.50 43.03 o 5 8 0 52.28 53.29 11.88 o 6 8 0 3766.03 3511.60 85.26 o 7 8 0 1679.99 1774.16 38.40 o 8 8 0 1204.73 1281.85 50.66 o 9 8 0 1301.26 1293.56 83.39 o 10 8 0 54.08 45.95 17.91 o 11 8 0 184.48 144.31 23.97 o 12 8 0 422.37 387.09 44.55 o 13 8 0 107.89 142.42 46.81 o 14 8 0 51.01 -6.74 50.38 o 1 9 0 2273.46 2560.12 85.49 o 2 9 0 7333.51 7605.09 145.34 o 3 9 0 26.19 29.59 9.74 o 4 9 0 5118.79 5083.66 100.06 o 5 9 0 1779.92 1891.66 54.28 o 6 9 0 73.37 90.58 15.32 o 7 9 0 1146.95 1138.68 39.72 o 8 9 0 473.73 420.08 30.23 o 9 9 0 18.98 46.40 17.94 o 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2 12 0 2807.06 2777.40 65.56 o 3 12 0 473.53 481.73 26.93 o 4 12 0 296.13 295.07 22.36 o 5 12 0 17.29 12.92 17.24 o 6 12 0 6633.40 6823.81 197.79 o 7 12 0 82.76 76.15 26.38 o 8 12 0 117.09 113.02 19.89 o 9 12 0 1230.89 1061.50 52.45 o 10 12 0 1148.09 1096.05 68.08 o 11 12 0 57.45 61.76 26.20 o 12 12 0 1124.80 1174.77 77.26 o 13 12 0 10.44 -16.26 44.83 o 1 13 0 10088.49 10981.55 198.31 o 2 13 0 44.03 58.84 12.93 o 3 13 0 9206.49 9406.13 300.30 o 4 13 0 2041.98 2072.82 79.49 o 5 13 0 438.52 458.74 39.08 o 6 13 0 1051.47 1063.43 60.18 o 7 13 0 5905.12 6049.90 165.08 o 8 13 0 3615.46 3621.49 99.57 o 9 13 0 0.82 40.70 23.03 o 10 13 0 683.11 711.77 57.14 o 11 13 0 955.68 1010.82 69.60 o 12 13 0 13.76 127.34 54.74 o 0 14 0 117.05 108.70 38.48 o 1 14 0 2473.93 2461.14 135.28 o 2 14 0 147.25 174.59 22.81 o 3 14 0 3266.37 3481.11 112.46 o 4 14 0 280.93 263.69 94.22 o 5 14 0 261.98 264.35 33.54 o 6 14 0 2298.65 2253.85 92.35 o 7 14 0 1628.88 1597.07 79.72 o 8 14 0 483.36 377.10 33.58 o 9 14 0 4488.79 4814.39 123.99 o 10 14 0 14.42 -5.16 36.10 o 11 14 0 731.25 711.68 90.05 o 1 15 0 417.69 448.27 61.49 o 2 15 0 658.01 633.14 70.61 o 3 15 0 409.17 359.01 56.73 o 4 15 0 707.25 672.01 47.27 o 5 15 0 1507.62 1709.74 119.21 o 6 15 0 844.12 927.94 68.03 o 7 15 0 2777.25 2936.33 112.94 o 8 15 0 594.35 542.27 66.45 o 9 15 0 207.14 201.58 36.79 o 10 15 0 26.91 14.68 36.89 o 11 15 0 1186.10 1259.53 118.22 o 0 16 0 6529.74 6150.86 247.54 o 1 16 0 286.35 279.87 38.15 o 2 16 0 17.67 2.78 31.74 o 3 16 0 1367.28 1155.59 98.78 o 4 16 0 728.77 806.49 84.50 o 5 16 0 58.16 43.64 36.50 o 6 16 0 1664.62 1841.61 86.70 o 7 16 0 0.52 -11.06 24.61 o 8 16 0 183.83 214.74 36.26 o 9 16 0 410.18 365.56 99.77 o 10 16 0 348.37 351.08 63.87 o 1 17 0 77.82 74.34 26.20 o 2 17 0 499.07 472.07 69.82 o 3 17 0 0.25 24.20 37.29 o 4 17 0 1296.42 1468.19 116.23 o 5 17 0 610.63 653.37 80.53 o 6 17 0 287.74 383.61 62.68 o 7 17 0 1566.98 1481.68 122.98 o 8 17 0 18.24 29.83 28.76 o 9 17 0 37.62 41.75 46.61 o 10 17 0 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8.04 19.53 o -11 3 1 2955.00 3003.49 103.86 o -10 3 1 556.80 463.69 31.31 o -9 3 1 1566.20 1514.82 46.19 o -8 3 1 386.51 425.49 23.36 o -7 3 1 70.94 112.80 13.09 o -6 3 1 713.28 702.64 36.69 o -5 3 1 393.92 365.70 24.54 o -4 3 1 17903.18 17677.46 287.74 o -3 3 1 10287.51 10785.70 137.71 o -2 3 1 180.12 178.10 9.98 o 0 3 1 4511.99 4552.50 77.42 o 1 3 1 8443.05 9218.15 202.01 o 2 3 1 9976.06 10496.27 179.78 o 3 3 1 380.88 369.87 11.60 o 4 3 1 3299.01 3179.88 92.07 o 5 3 1 3304.42 3358.13 76.77 o 6 3 1 28.20 27.85 8.63 o 7 3 1 8543.36 8738.64 127.02 o 8 3 1 139.04 142.39 20.74 o 9 3 1 2166.65 2180.74 78.88 o 10 3 1 303.19 299.26 35.31 o 11 3 1 196.18 163.42 36.30 o 12 3 1 71.96 101.46 26.04 o 13 3 1 346.49 402.36 43.83 o 14 3 1 27.83 53.04 27.54 o 15 3 1 63.25 34.12 43.64 o -16 4 1 467.69 443.91 78.15 o -15 4 1 30.63 19.04 35.70 o -14 4 1 1328.36 1357.23 75.90 o -13 4 1 513.22 548.46 48.05 o -12 4 1 123.39 88.65 20.76 o -11 4 1 435.23 342.18 29.19 o -10 4 1 146.14 115.23 15.82 o -9 4 1 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