#------------------------------------------------------------------------------ #$Date: 2019-05-22 07:39:48 +0300 (Wed, 22 May 2019) $ #$Revision: 215394 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242943.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_2242943 _cell_angle_alpha 90.000 _cell_angle_beta 107.248 _cell_angle_gamma 90.000 _cell_length_a 29.2300 _cell_length_b 5.7997 _cell_length_c 22.0708 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7873 _cod_data_source_file hb7824Isup2.hkl _cod_data_source_block I _shelx_title ' NG_6_3MePh_fulv_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.25 _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 4 0 0 10811.50 10013.32 129.56 o 6 0 0 355.09 349.84 19.55 o 8 0 0 70090.26 73284.71 524.80 o 10 0 0 1687.93 1667.88 25.29 o 12 0 0 2765.37 2880.34 37.48 o 14 0 0 183.51 226.68 17.41 o 16 0 0 5026.36 5327.33 61.10 o 18 0 0 511.96 511.38 37.70 o 20 0 0 10.19 -2.11 9.15 o 22 0 0 1173.99 1125.02 48.55 o 24 0 0 1617.85 1761.50 75.04 o 26 0 0 427.60 406.66 53.96 o 28 0 0 1452.85 1351.24 64.91 o 30 0 0 1970.76 2058.41 131.43 o 32 0 0 2558.96 2753.27 104.64 o 34 0 0 22.36 48.72 29.01 o 1 1 0 1566.29 1506.06 15.37 o 3 1 0 183.50 172.24 5.76 o 5 1 0 96962.38 104430.45 472.33 o 7 1 0 33528.98 33757.36 157.61 o 9 1 0 1730.27 1737.37 20.08 o 11 1 0 1563.21 1523.50 18.00 o 13 1 0 6244.75 6733.10 48.76 o 15 1 0 1083.77 923.89 16.33 o 17 1 0 375.96 429.85 17.02 o 19 1 0 376.52 383.50 16.25 o 21 1 0 1573.36 1614.82 31.31 o 23 1 0 1482.10 1468.95 33.30 o 25 1 0 5.14 8.55 8.87 o 27 1 0 928.86 990.20 37.17 o 29 1 0 382.96 375.12 28.76 o 31 1 0 22.31 18.52 15.42 o 33 1 0 851.80 799.02 62.22 o 35 1 0 19.78 19.23 20.83 o 0 2 0 207.55 213.54 10.82 o 2 2 0 8732.76 8837.20 50.70 o 4 2 0 48.78 60.34 5.09 o 6 2 0 1252.47 1195.75 17.71 o 8 2 0 434.63 464.42 14.45 o 10 2 0 47.96 52.93 5.80 o 12 2 0 12032.54 12130.03 76.11 o 14 2 0 72.34 49.73 5.98 o 16 2 0 1097.59 1022.13 19.52 o 18 2 0 373.42 363.95 15.89 o 20 2 0 4.59 9.91 7.28 o 22 2 0 113.11 153.32 13.43 o 24 2 0 542.59 527.27 24.29 o 26 2 0 359.06 318.97 23.61 o 28 2 0 1752.79 1857.83 53.18 o 30 2 0 0.15 -3.29 14.91 o 32 2 0 27.03 3.19 16.20 o 34 2 0 4.47 10.77 20.61 o 1 3 0 2611.75 2781.73 29.65 o 3 3 0 511.27 743.05 15.00 o 5 3 0 6.01 0.96 3.88 o 7 3 0 3512.35 3833.66 38.94 o 9 3 0 505.19 588.44 16.69 o 11 3 0 1193.65 1144.12 22.05 o 13 3 0 2386.11 2489.31 32.32 o 15 3 0 16.99 24.40 6.42 o 17 3 0 1513.40 1611.17 32.75 o 19 3 0 145.38 123.37 12.68 o 21 3 0 450.64 480.39 24.85 o 23 3 0 9.03 7.01 11.40 o 25 3 0 26.72 0.78 12.82 o 27 3 0 496.59 481.20 32.98 o 29 3 0 100.58 84.41 19.13 o 31 3 0 21.99 17.68 19.36 o 0 4 0 185.53 232.33 19.92 o 2 4 0 1101.44 1245.96 23.02 o 4 4 0 43.07 51.87 6.71 o 6 4 0 1811.74 1827.54 29.04 o 8 4 0 1137.39 1135.33 33.02 o 10 4 0 2075.73 2063.42 56.10 o 12 4 0 814.13 825.77 38.36 o 14 4 0 2463.38 2517.13 44.94 o 16 4 0 657.85 728.03 33.72 o 18 4 0 4.20 -1.52 11.00 o 20 4 0 54.37 43.42 16.48 o 22 4 0 152.05 156.74 21.98 o 24 4 0 302.70 287.57 29.21 o 26 4 0 180.62 199.78 28.02 o 28 4 0 231.75 192.28 26.60 o 1 5 0 1.33 4.42 7.88 o 3 5 0 66.14 49.99 10.33 o 5 5 0 530.04 540.70 25.97 o 7 5 0 150.45 142.34 16.81 o 9 5 0 128.22 111.68 16.68 o 11 5 0 2055.08 2065.38 54.63 o 13 5 0 46.15 35.84 13.26 o 15 5 0 125.29 134.87 19.31 o 17 5 0 0.66 -1.82 15.07 o 19 5 0 563.31 561.70 43.26 o 21 5 0 860.88 1004.93 52.75 o 23 5 0 96.84 143.91 24.62 o 25 5 0 4.33 3.57 18.38 o 0 6 0 93.57 137.75 25.36 o 2 6 0 62.20 58.34 20.71 o 4 6 0 8.83 -6.53 12.18 o 6 6 0 0.30 22.43 14.36 o 8 6 0 134.01 143.36 21.45 o 10 6 0 32.28 15.05 18.19 o 12 6 0 51.57 55.12 19.02 o 14 6 0 46.03 72.30 20.34 o 16 6 0 94.64 96.52 23.79 o 18 6 0 724.88 890.80 57.23 o 20 6 0 4.00 -26.53 26.53 o 1 7 0 376.01 448.40 32.14 o 3 7 0 48.84 46.01 18.07 o 5 7 0 88.24 68.73 20.61 o 7 7 0 344.34 394.94 33.99 o 9 7 0 273.53 243.00 29.59 o -35 1 1 170.85 150.30 26.01 o -33 1 1 110.18 157.80 23.19 o -31 1 1 206.12 234.38 23.54 o -29 1 1 735.25 715.62 32.24 o -27 1 1 511.86 527.75 26.61 o -25 1 1 9.27 19.76 9.36 o -23 1 1 230.12 239.01 16.26 o -21 1 1 130.22 170.18 13.95 o -19 1 1 8.81 -5.11 5.49 o -17 1 1 812.51 882.73 21.82 o -15 1 1 17.71 21.67 4.94 o -13 1 1 4093.33 4337.95 37.15 o -11 1 1 10868.53 11167.27 67.36 o -9 1 1 24603.56 25763.29 130.71 o -7 1 1 8098.78 8050.46 48.63 o -5 1 1 21881.65 22370.81 127.75 o -3 1 1 10.48 35.37 3.96 o -1 1 1 4193.00 4361.96 29.98 o 1 1 1 554.60 614.03 8.25 o 3 1 1 113736.42 120558.44 541.30 o 5 1 1 3385.86 3074.84 24.71 o 7 1 1 30881.47 30858.59 141.27 o 9 1 1 101.52 94.85 5.54 o 11 1 1 1376.88 1218.75 16.96 o 13 1 1 581.60 543.82 13.35 o 15 1 1 2586.35 2413.87 28.91 o 17 1 1 938.30 1130.42 26.54 o 19 1 1 143.30 132.72 10.33 o 21 1 1 215.09 233.80 14.93 o 23 1 1 150.55 156.70 16.66 o 25 1 1 231.75 231.24 16.94 o 27 1 1 1.84 -9.48 15.07 o 29 1 1 207.27 230.46 25.09 o 31 1 1 249.95 297.63 29.05 o 33 1 1 1035.54 1206.92 60.18 o -34 2 1 10.16 -19.15 19.33 o -32 2 1 103.07 138.78 22.86 o -30 2 1 4.90 -1.87 14.67 o -28 2 1 1365.05 1439.80 52.56 o -26 2 1 423.53 443.07 23.28 o -24 2 1 552.79 556.46 34.24 o -22 2 1 206.15 196.51 14.68 o -20 2 1 2710.08 2682.60 41.06 o -18 2 1 299.18 261.41 17.27 o -16 2 1 2342.57 2358.42 32.69 o -14 2 1 1078.10 1028.76 17.87 o -12 2 1 53.41 19.63 4.45 o -10 2 1 333.66 431.39 13.23 o -8 2 1 2712.74 2955.24 31.22 o -6 2 1 28.09 10.59 3.31 o -4 2 1 641.81 723.59 12.75 o -2 2 1 2146.03 1935.72 20.65 o 0 2 1 927.51 975.85 14.09 o 2 2 1 663.25 703.00 11.35 o 4 2 1 17031.95 17240.97 91.19 o 6 2 1 519.05 597.89 14.81 o 8 2 1 10605.63 12013.07 82.07 o 10 2 1 3792.16 3757.16 36.92 o 12 2 1 17469.58 18627.94 105.95 o 14 2 1 4071.77 3889.26 37.72 o 16 2 1 3915.71 4011.89 39.69 o 18 2 1 1297.43 1223.75 25.33 o 20 2 1 734.39 719.79 24.58 o 22 2 1 1311.13 1163.92 34.50 o 24 2 1 144.51 90.39 13.91 o 26 2 1 2.39 22.99 11.57 o 28 2 1 57.15 55.08 20.26 o 30 2 1 197.75 188.91 23.03 o 32 2 1 24.57 -7.45 15.48 o -31 3 1 9.33 -18.52 18.52 o -29 3 1 329.92 386.28 31.42 o -27 3 1 1439.24 1465.70 61.83 o -25 3 1 1840.46 1965.94 49.93 o -23 3 1 151.74 128.75 15.31 o -21 3 1 441.30 422.90 24.12 o -19 3 1 42.59 31.79 8.86 o -17 3 1 87.01 87.44 10.69 o -15 3 1 0.33 -1.09 5.58 o -13 3 1 87.07 67.18 7.86 o -11 3 1 41.38 61.47 7.18 o -9 3 1 2618.35 2516.53 29.81 o -7 3 1 2037.63 1833.20 22.67 o -5 3 1 896.07 970.28 16.16 o -3 3 1 1255.21 1193.22 17.57 o -1 3 1 15.85 32.10 4.94 o 1 3 1 1699.40 1813.30 22.12 o 3 3 1 130.54 146.40 8.38 o 5 3 1 176.70 187.74 9.70 o 7 3 1 1302.93 1467.57 23.34 o 9 3 1 4292.36 3910.69 40.96 o 11 3 1 257.82 190.85 10.25 o 13 3 1 0.64 0.49 4.97 o 15 3 1 162.31 140.50 11.39 o 17 3 1 2607.95 2400.98 37.84 o 19 3 1 7836.63 8090.49 81.77 o 21 3 1 421.09 411.92 28.11 o 23 3 1 6.58 -10.97 10.97 o 25 3 1 21.22 23.90 15.08 o 27 3 1 797.11 664.52 39.30 o 29 3 1 107.66 101.81 24.03 o 31 3 1 150.46 104.85 30.15 o -30 4 1 3.90 90.75 39.87 o -28 4 1 76.28 75.68 21.77 o -26 4 1 32.16 22.94 16.89 o -24 4 1 7.26 28.67 15.99 o -22 4 1 888.38 996.67 49.55 o -20 4 1 487.43 442.23 27.31 o -18 4 1 670.13 676.47 33.02 o -16 4 1 326.99 410.91 26.02 o -14 4 1 1522.81 1475.18 39.58 o -12 4 1 20.25 23.02 8.74 o -10 4 1 337.46 378.05 18.20 o -8 4 1 5417.75 5556.06 56.62 o -6 4 1 1361.56 1231.96 24.82 o -4 4 1 345.40 395.81 15.35 o -2 4 1 269.93 254.74 12.22 o 0 4 1 454.85 450.03 16.40 o 2 4 1 26.83 31.33 6.63 o 4 4 1 202.24 236.59 12.82 o 6 4 1 1128.21 1220.73 28.65 o 8 4 1 105.76 88.61 9.65 o 10 4 1 2562.86 2402.39 42.10 o 12 4 1 226.71 167.20 15.30 o 14 4 1 6927.04 7278.05 76.94 o 16 4 1 400.67 416.31 23.78 o 18 4 1 56.83 17.16 13.04 o 20 4 1 24.12 23.41 12.87 o 22 4 1 39.36 18.58 14.44 o 24 4 1 180.65 157.65 23.95 o 26 4 1 585.56 647.42 42.84 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94.30 100.97 16.21 o -2 6 1 59.20 69.47 17.73 o 0 6 1 481.49 487.81 30.00 o 2 6 1 332.51 295.40 25.99 o 4 6 1 52.61 16.45 15.41 o 6 6 1 863.45 907.97 45.36 o 8 6 1 167.06 146.23 24.33 o 10 6 1 0.73 6.99 15.13 o 12 6 1 353.13 435.63 39.39 o 14 6 1 53.03 60.33 30.40 o 16 6 1 39.83 21.92 22.79 o 18 6 1 16.25 9.81 22.34 o -11 7 1 83.79 73.10 33.96 o -9 7 1 393.07 364.52 34.20 o -7 7 1 217.17 202.24 27.47 o -5 7 1 16.68 7.27 17.71 o -3 7 1 217.08 245.91 28.49 o -1 7 1 99.22 113.01 18.79 o 1 7 1 241.84 328.02 27.12 o 3 7 1 256.32 268.43 30.03 o 5 7 1 28.12 -2.53 17.85 o 7 7 1 670.80 717.39 46.04 o 9 7 1 119.14 53.88 30.15 o -36 0 2 295.80 353.05 53.14 o -34 0 2 170.82 137.48 57.23 o -32 0 2 183.96 204.42 32.67 o -30 0 2 858.10 955.91 58.59 o -28 0 2 757.90 738.87 47.64 o -26 0 2 1179.75 1236.54 77.86 o -24 0 2 2553.55 2498.10 67.08 o -22 0 2 2.18 -4.91 9.90 o -20 0 2 444.58 342.19 23.52 o -18 0 2 63.50 47.34 11.46 o -16 0 2 363.48 385.20 21.30 o -14 0 2 0.45 26.70 7.68 o -12 0 2 14.89 7.02 5.64 o -10 0 2 3124.82 2725.66 39.32 o -8 0 2 89035.94 91176.84 644.51 o -6 0 2 79642.38 86944.93 1192.51 o -4 0 2 15045.41 14186.80 143.93 o 0 0 2 26188.50 27899.79 259.61 o 2 0 2 102.56 245.69 8.66 o 4 0 2 1800.16 1591.65 25.44 o 6 0 2 32817.42 34192.00 243.43 o 8 0 2 2574.61 3074.25 39.07 o 10 0 2 1192.51 907.40 17.94 o 12 0 2 161.68 214.35 11.34 o 14 0 2 551.75 490.97 16.47 o 16 0 2 2.95 23.18 6.08 o 18 0 2 1.93 -3.41 7.84 o 20 0 2 5959.25 6336.56 91.50 o 22 0 2 1352.82 1246.24 42.78 o 24 0 2 2132.33 2017.93 61.43 o 26 0 2 2697.42 2900.77 113.54 o 28 0 2 3.60 32.45 37.78 o 30 0 2 1.17 30.07 22.78 o 32 0 2 512.98 488.79 56.11 o 34 0 2 194.84 175.71 70.70 o -35 1 2 191.49 166.38 25.48 o -33 1 2 1056.68 1116.52 50.90 o -31 1 2 28.17 0.99 12.39 o -29 1 2 262.66 253.68 20.40 o -27 1 2 78.31 112.60 14.11 o -25 1 2 51.41 61.15 10.60 o -23 1 2 19.44 19.28 8.83 o -21 1 2 0.03 5.98 7.51 o -19 1 2 289.44 272.55 16.80 o -17 1 2 2230.99 2285.12 30.53 o -15 1 2 8564.66 8346.34 62.42 o -13 1 2 17120.51 17981.34 106.81 o -11 1 2 4966.23 4518.04 34.50 o -9 1 2 2801.57 2617.15 24.34 o -7 1 2 1181.17 1352.45 15.73 o -5 1 2 553.39 680.42 11.68 o -3 1 2 5625.62 5060.60 35.60 o -1 1 2 27390.89 27164.42 144.42 o 1 1 2 4595.38 4170.96 27.14 o 3 1 2 2895.43 2860.19 24.65 o 5 1 2 27059.02 27635.85 142.86 o 7 1 2 12338.72 12130.74 66.99 o 9 1 2 1267.64 1218.08 16.91 o 11 1 2 365.88 416.67 12.34 o 13 1 2 555.13 492.94 14.21 o 15 1 2 14004.15 14480.77 87.04 o 17 1 2 71.08 50.52 6.61 o 19 1 2 2938.34 2973.61 38.85 o 21 1 2 718.74 688.19 24.89 o 23 1 2 36.57 41.74 9.67 o 25 1 2 732.29 625.08 30.52 o 27 1 2 178.75 135.41 21.80 o 29 1 2 266.79 261.87 31.53 o 31 1 2 651.53 618.61 41.56 o 33 1 2 129.92 67.57 21.47 o -34 2 2 22.78 8.04 19.87 o -32 2 2 204.20 192.54 25.79 o -30 2 2 18.97 10.79 14.89 o -28 2 2 15.30 25.86 11.78 o -26 2 2 2937.13 2995.06 49.71 o -24 2 2 1468.35 1468.48 35.29 o -22 2 2 24.50 35.63 8.95 o -20 2 2 771.36 723.81 26.14 o -18 2 2 1121.73 1273.48 26.31 o -16 2 2 5076.79 5063.08 48.60 o -14 2 2 84.18 94.39 6.64 o -12 2 2 4442.34 4659.07 40.22 o -10 2 2 386.84 416.14 14.33 o -8 2 2 985.85 957.97 15.60 o -6 2 2 854.09 815.26 13.87 o -4 2 2 1792.41 1819.13 21.77 o -2 2 2 6624.37 6837.39 48.76 o 0 2 2 452.31 391.40 16.48 o 2 2 2 23.34 20.77 4.52 o 4 2 2 2324.90 2405.41 23.53 o 6 2 2 1427.26 1496.97 19.67 o 8 2 2 1589.08 1668.52 21.60 o 10 2 2 350.75 273.08 11.11 o 12 2 2 1783.81 2145.49 26.38 o 14 2 2 204.64 227.97 10.94 o 16 2 2 571.72 641.44 18.32 o 18 2 2 77.32 67.51 8.89 o 20 2 2 3095.23 2962.41 44.51 o 22 2 2 454.11 404.51 22.71 o 24 2 2 20.78 30.31 14.55 o 26 2 2 365.91 318.95 24.18 o 28 2 2 213.53 183.78 20.50 o 30 2 2 194.73 174.11 22.82 o 32 2 2 226.35 178.13 28.69 o -31 3 2 388.04 320.59 36.29 o -29 3 2 1.47 3.84 15.43 o -27 3 2 26.49 23.03 13.88 o -25 3 2 599.75 534.70 28.07 o -23 3 2 4.65 -2.93 9.76 o -21 3 2 2036.96 1904.86 40.62 o -19 3 2 1937.17 1797.76 42.94 o -17 3 2 293.11 335.00 19.22 o -15 3 2 33.70 19.97 6.95 o -13 3 2 1220.28 1322.23 29.56 o -11 3 2 3.39 2.47 4.85 o -9 3 2 235.27 218.55 10.32 o -7 3 2 1.52 0.06 4.41 o -5 3 2 1994.71 2254.98 26.23 o -3 3 2 3497.18 3411.91 33.83 o -1 3 2 5674.85 6035.35 45.63 o 1 3 2 339.42 379.70 11.59 o 3 3 2 810.99 748.43 18.60 o 5 3 2 1787.21 1569.29 22.75 o 7 3 2 6304.64 7158.93 56.89 o 9 3 2 275.62 307.22 12.39 o 11 3 2 719.57 782.15 18.49 o 13 3 2 5385.90 5246.77 50.53 o 15 3 2 13.89 17.01 8.78 o 17 3 2 767.82 735.52 32.72 o 19 3 2 465.57 455.28 24.70 o 21 3 2 61.43 52.64 14.12 o 23 3 2 141.72 141.25 18.50 o 25 3 2 211.77 210.71 23.73 o 27 3 2 393.05 339.79 29.17 o 29 3 2 113.93 109.82 20.80 o 31 3 2 6.00 12.52 19.02 o -30 4 2 22.85 27.09 20.43 o -28 4 2 161.42 181.20 26.92 o -26 4 2 13.71 15.53 15.99 o -24 4 2 14.38 0.57 15.87 o -22 4 2 3.96 5.72 12.76 o -20 4 2 1420.03 1464.28 46.52 o -18 4 2 62.65 33.73 11.69 o -16 4 2 72.55 53.18 15.67 o -14 4 2 1350.97 1258.58 43.98 o -12 4 2 62.51 73.93 10.06 o -10 4 2 6.69 14.37 6.50 o -8 4 2 839.69 813.88 22.34 o -6 4 2 35.64 45.45 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