#------------------------------------------------------------------------------ #$Date: 2019-06-18 14:15:23 +0300 (Tue, 18 Jun 2019) $ #$Revision: 216064 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108429.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_2108429 _cell_angle_alpha 90 _cell_angle_beta 123.733(2) _cell_angle_gamma 90 _cell_length_a 13.4747(4) _cell_length_b 12.9393(4) _cell_length_c 7.7611(2) _exptl_crystal_F_000 688 _reflns_d_resolution_high 0.7230 _cod_data_source_file dk5062Isup2.hkl _cod_data_source_block I _shelx_title '4-APCA at 330 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.20 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -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' '-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 43836.90 45676.40 271.67 o 4 0 0 887.27 1296.84 11.96 o 6 0 0 25282.40 23985.50 167.44 o 8 0 0 17171.20 17262.10 131.56 o 10 0 0 915.76 961.95 11.96 o 12 0 0 920.85 967.08 32.46 o 14 0 0 947.65 920.94 41.01 o 3 1 0 2371.00 2163.11 13.67 o 5 1 0 11886.20 13277.60 39.30 o 7 1 0 18818.80 19175.80 73.47 o 9 1 0 2790.67 2728.66 18.79 o 11 1 0 781.17 871.39 10.25 o 13 1 0 1348.15 1361.77 22.21 o 15 1 0 305.00 263.13 23.92 o 0 2 0 13954.50 13677.50 288.76 o 2 2 0 9713.72 9282.90 34.17 o 4 2 0 10494.20 10801.90 41.01 o 6 2 0 8088.15 8240.65 97.39 o 8 2 0 746.52 743.25 5.13 o 10 2 0 143.91 134.98 3.42 o 12 2 0 963.72 936.32 25.63 o 14 2 0 417.95 398.11 10.25 o 1 3 0 547.85 647.57 5.13 o 3 3 0 3188.93 3605.18 20.50 o 5 3 0 4252.13 4167.31 17.09 o 7 3 0 8.99 17.09 3.42 o 9 3 0 29.01 44.42 3.42 o 11 3 0 205.31 182.82 5.13 o 13 3 0 109.84 111.06 10.25 o 0 4 0 4413.81 3936.65 32.46 o 2 4 0 344.36 328.05 3.42 o 4 4 0 941.13 791.09 8.54 o 6 4 0 3659.75 3413.81 20.50 o 8 4 0 370.87 317.80 5.13 o 12 4 0 221.70 201.62 8.54 o 14 4 0 146.36 157.19 18.79 o 1 5 0 8442.84 8772.03 22.21 o 3 5 0 6036.19 7487.15 49.55 o 5 5 0 11862.50 12795.80 78.60 o 7 5 0 4580.94 4620.09 44.42 o 9 5 0 82.75 117.89 10.25 o 11 5 0 484.42 591.18 11.96 o 13 5 0 992.26 977.33 11.96 o 0 6 0 18574.50 20300.00 124.73 o 2 6 0 9536.34 7948.47 25.63 o 4 6 0 5813.98 5096.80 32.46 o 6 6 0 9487.22 9988.56 59.80 o 8 6 0 3467.78 3512.91 58.09 o 10 6 0 756.94 731.29 15.38 o 12 6 0 1163.36 1225.08 29.05 o 14 6 0 486.81 485.25 34.17 o 1 7 0 33433.30 33951.90 129.85 o 3 7 0 732.23 1291.71 13.67 o 5 7 0 2666.35 2680.82 13.67 o 7 7 0 9487.29 8741.27 105.93 o 9 7 0 2424.78 2313.46 32.46 o 11 7 0 475.94 488.66 15.38 o 13 7 0 526.98 524.54 15.38 o 0 8 0 16301.10 16817.90 100.81 o 2 8 0 4401.95 4107.51 46.13 o 4 8 0 828.54 710.78 10.25 o 6 8 0 5193.33 5619.63 97.39 o 8 8 0 3614.08 3969.11 126.44 o 10 8 0 356.43 392.98 15.38 o 12 8 0 228.15 211.87 13.67 o 1 9 0 981.74 1103.76 6.83 o 3 9 0 1288.79 1424.98 8.54 o 5 9 0 1344.95 1358.35 25.63 o 7 9 0 532.96 439.11 8.54 o 9 9 0 74.61 59.80 5.13 o 11 9 0 88.18 83.72 8.54 o 13 9 0 131.34 146.94 6.83 o 0 10 0 1211.60 1510.41 22.21 o 4 10 0 989.93 967.08 6.83 o 6 10 0 7.83 11.96 3.42 o 8 10 0 150.87 123.02 5.13 o 1 11 0 1259.16 1110.60 10.25 o 5 11 0 421.31 410.07 5.13 o 7 11 0 1054.09 1084.97 23.92 o 9 11 0 42.90 42.72 11.96 o 0 12 0 1497.41 1722.28 29.05 o 2 12 0 899.84 996.12 13.67 o 4 12 0 1169.86 1155.02 17.09 o 6 12 0 1596.57 1633.44 17.09 o 8 12 0 284.45 299.01 18.79 o 10 12 0 39.73 47.84 8.54 o 1 13 0 1548.63 1491.62 20.50 o 3 13 0 1166.25 1180.65 13.67 o 5 13 0 1210.53 1238.75 17.09 o 7 13 0 645.67 630.48 17.09 o 9 13 0 182.55 187.95 6.83 o 0 14 0 1674.23 1618.06 54.68 o 2 14 0 853.71 850.89 8.54 o 4 14 0 354.74 375.89 11.96 o 6 14 0 490.97 512.58 18.79 o 8 14 0 413.21 408.36 11.96 o 1 15 0 640.16 606.56 13.67 o 3 15 0 140.86 152.07 5.13 o 5 15 0 121.80 100.81 6.83 o 7 15 0 278.62 276.80 10.25 o 2 16 0 44.11 59.80 5.13 o 4 16 0 42.69 54.68 6.83 o 1 17 0 35.74 58.09 17.09 o -13 1 1 458.67 451.07 6.83 o -11 1 1 1935.13 2011.04 18.79 o -9 1 1 794.59 775.71 6.83 o -7 1 1 501.48 497.21 5.13 o -5 1 1 3488.71 3731.61 27.34 o -3 1 1 4755.89 4794.37 35.88 o -1 1 1 9050.65 8630.21 276.80 o 1 1 1 5656.46 4847.34 17.09 o 3 1 1 144.45 112.77 5.13 o 5 1 1 2803.29 2851.68 18.79 o 7 1 1 6419.14 6513.24 41.01 o 9 1 1 359.89 406.65 10.25 o 13 1 1 217.32 211.87 10.25 o -14 2 1 455.25 418.61 15.38 o -12 2 1 2646.13 2484.32 15.38 o -10 2 1 2103.87 2144.31 20.50 o -8 2 1 3341.18 3301.04 13.67 o -6 2 1 11663.50 11716.00 47.84 o -4 2 1 12625.40 13658.70 49.55 o -2 2 1 37172.40 36232.90 164.03 o 0 2 1 46803.40 48852.70 334.89 o 2 2 1 6887.26 7164.22 32.46 o 4 2 1 2636.06 2381.81 11.96 o 6 2 1 11171.10 11362.30 56.38 o 8 2 1 5754.63 5271.07 49.55 o 10 2 1 237.70 199.91 3.42 o 12 2 1 317.15 355.39 23.92 o 14 2 1 524.25 558.72 20.50 o -15 3 1 324.18 316.09 8.54 o -13 3 1 2495.01 2670.56 41.01 o -11 3 1 1789.73 1992.24 18.79 o -9 3 1 972.66 1035.42 11.96 o -7 3 1 25598.40 25728.30 129.85 o -5 3 1 46551.00 47335.40 160.61 o -3 3 1 372.57 348.56 3.42 o -1 3 1 9672.16 9728.85 22.21 o 1 3 1 92610.40 90867.50 519.42 o 3 3 1 20855.80 20968.10 44.42 o 5 3 1 2729.08 2961.03 15.38 o 7 3 1 8046.38 8426.88 29.05 o 9 3 1 3469.93 3745.28 39.30 o 11 3 1 599.78 642.44 8.54 o 13 3 1 628.82 592.89 29.05 o -14 4 1 1148.47 1100.35 18.79 o -12 4 1 2566.56 2373.26 17.09 o -10 4 1 279.98 297.30 3.42 o -8 4 1 4303.79 4509.03 51.26 o -6 4 1 38189.90 39072.60 119.60 o -4 4 1 9271.76 8772.03 68.34 o -2 4 1 1155.97 1100.35 8.54 o 0 4 1 36374.40 35682.70 73.47 o 2 4 1 46216.60 47273.90 377.60 o 4 4 1 2045.85 2561.21 20.50 o 6 4 1 2733.12 2709.86 17.09 o 8 4 1 6244.28 5778.53 44.42 o 10 4 1 1557.16 1454.03 25.63 o 12 4 1 468.85 543.34 25.63 o 14 4 1 349.65 382.73 30.76 o -15 5 1 96.51 99.10 6.83 o -13 5 1 991.85 999.54 15.38 o -11 5 1 1248.82 1325.88 30.76 o -9 5 1 749.18 676.61 13.67 o -7 5 1 5537.17 5194.19 44.42 o -5 5 1 10594.80 11206.80 71.76 o -3 5 1 6677.70 6774.66 30.76 o -1 5 1 16315.60 15934.50 63.22 o 1 5 1 17361.80 19826.80 58.09 o 3 5 1 3948.51 3576.13 39.30 o 5 5 1 1999.22 1855.55 11.96 o 7 5 1 4381.05 4338.17 22.21 o 9 5 1 1522.31 1573.63 20.50 o 11 5 1 154.48 169.15 6.83 o 13 5 1 194.60 184.53 8.54 o -12 6 1 286.49 293.88 11.96 o -10 6 1 1075.07 1098.64 8.54 o -8 6 1 203.73 261.42 8.54 o -6 6 1 18.20 6.83 1.71 o -4 6 1 1511.15 1448.90 11.96 o -2 6 1 6095.94 6395.34 22.21 o 0 6 1 1372.30 1452.32 13.67 o 2 6 1 153.76 133.27 5.13 o 4 6 1 473.39 596.31 5.13 o 6 6 1 2868.72 2996.91 35.88 o 8 6 1 543.46 591.18 13.67 o 12 6 1 24.95 37.59 8.54 o -13 7 1 126.84 136.69 5.13 o -9 7 1 57.17 47.84 3.42 o -7 7 1 839.62 890.19 10.25 o -5 7 1 1204.53 1320.76 18.79 o -3 7 1 558.19 627.06 5.13 o -1 7 1 14.32 54.68 5.13 o 1 7 1 2500.88 2849.97 23.92 o 3 7 1 332.44 365.64 5.13 o 5 7 1 79.57 78.60 5.13 o 7 7 1 151.17 172.57 5.13 o 9 7 1 198.15 206.74 5.13 o -14 8 1 99.86 75.18 6.83 o -12 8 1 848.18 857.72 25.63 o -10 8 1 326.51 384.44 17.09 o -8 8 1 138.24 172.57 3.42 o -6 8 1 2471.98 2322.01 46.13 o -4 8 1 2697.35 2586.84 13.67 o -2 8 1 1857.68 2325.42 10.25 o 0 8 1 6632.01 6583.29 29.05 o 2 8 1 1796.07 1672.73 22.21 o 4 8 1 5.19 22.21 6.83 o 6 8 1 1874.70 1903.40 30.75 o 8 8 1 1831.08 1787.21 18.79 o 10 8 1 31.60 37.59 3.42 o -13 9 1 460.45 451.07 18.79 o -11 9 1 1197.19 1190.90 61.51 o -9 9 1 989.63 890.19 13.67 o -7 9 1 1944.00 1848.72 20.50 o -5 9 1 3130.10 3410.39 17.09 o -3 9 1 4036.35 3745.28 42.72 o -1 9 1 8108.15 7328.25 23.92 o 1 9 1 4733.30 5071.17 20.50 o 3 9 1 864.31 873.10 15.38 o 5 9 1 2702.66 2499.70 23.92 o 7 9 1 3805.85 3656.43 42.72 o 9 9 1 442.96 461.33 20.50 o 11 9 1 43.69 54.68 10.25 o -12 10 1 586.53 592.89 20.50 o -10 10 1 523.37 584.35 10.25 o -8 10 1 1724.86 1865.81 34.17 o -6 10 1 5516.59 5505.15 25.63 o -4 10 1 3111.55 3145.56 29.05 o -2 10 1 1754.61 2021.29 8.54 o 0 10 1 6435.06 6641.38 37.59 o 2 10 1 5816.81 5715.31 35.88 o 4 10 1 1986.33 2094.76 13.67 o 6 10 1 1874.63 2046.92 23.92 o 8 10 1 1117.16 1158.44 22.21 o 10 10 1 289.56 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8.54 o -3 15 1 147.95 150.36 11.96 o -1 15 1 318.73 334.89 8.54 o 1 15 1 574.91 613.39 11.96 o 3 15 1 90.61 92.27 11.96 o 5 15 1 46.72 23.92 5.13 o -6 16 1 221.07 205.03 20.50 o -4 16 1 306.14 304.13 10.25 o -2 16 1 417.87 384.44 10.25 o 0 16 1 490.67 478.41 8.54 o 2 16 1 201.28 198.20 8.54 o 4 16 1 130.36 153.77 22.21 o -3 17 1 212.34 223.83 8.54 o -1 17 1 270.42 273.38 10.25 o 1 17 1 239.22 193.07 8.54 o -16 0 2 86.76 99.10 18.79 o -14 0 2 773.77 748.37 8.54 o -12 0 2 8901.60 8907.01 104.22 o -10 0 2 4024.50 4010.12 104.22 o -8 0 2 29.43 37.59 1.71 o -6 0 2 44263.50 45524.30 316.09 o -4 0 2 173735.00 167446.00 1079.85 o -2 0 2 17004.80 18338.60 63.22 o 0 0 2 3046.02 2802.13 23.92 o 2 0 2 44231.10 40405.30 107.64 o 4 0 2 13996.20 14564.20 99.10 o 6 0 2 2944.48 3128.47 47.84 o 8 0 2 3364.04 3265.16 51.26 o 10 0 2 1073.34 1146.48 52.97 o 12 0 2 323.31 367.35 20.50 o -15 1 2 159.64 194.78 8.54 o -13 1 2 2577.44 2516.79 30.75 o -11 1 2 6368.90 6323.58 35.88 o -9 1 2 1524.10 1710.32 8.54 o 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4847.80 4784.12 17.09 o 5 3 2 30.73 44.42 1.71 o 7 3 2 594.14 557.01 6.83 o 9 3 2 226.88 237.50 8.54 o -16 4 2 17.67 27.34 6.83 o -12 4 2 398.70 321.22 10.25 o -10 4 2 716.20 678.32 15.38 o -8 4 2 375.40 374.19 22.21 o -6 4 2 1684.38 1573.63 11.96 o -4 4 2 1283.06 1372.02 15.38 o -2 4 2 2.21 5.13 1.71 o 0 4 2 3290.66 3039.62 15.38 o 2 4 2 5409.66 4902.01 23.92 o 4 4 2 10.84 15.38 1.71 o 6 4 2 26.37 11.96 1.71 o 8 4 2 851.00 762.04 8.54 o 10 4 2 177.13 174.28 5.13 o -15 5 2 73.20 112.77 11.96 o -13 5 2 379.64 439.11 13.67 o -11 5 2 1922.46 1973.45 30.76 o -9 5 2 2534.42 2839.72 20.50 o -7 5 2 6006.55 6506.40 23.92 o -5 5 2 7771.31 7854.50 80.30 o -3 5 2 1851.10 1807.71 11.96 o -1 5 2 9635.79 11160.70 46.13 o 1 5 2 24201.70 25328.50 88.85 o 3 5 2 2561.56 2602.22 15.38 o 5 5 2 9.76 20.50 3.42 o 7 5 2 2722.01 2892.68 25.63 o 9 5 2 1886.25 1829.93 39.30 o 11 5 2 48.21 54.68 10.25 o -16 6 2 165.69 162.32 22.21 o -14 6 2 473.68 444.24 13.67 o -12 6 2 2537.69 2537.29 17.09 o -10 6 2 2134.41 2316.88 35.88 o -8 6 2 2549.93 2277.58 23.92 o -6 6 2 13491.00 12399.40 76.89 o -4 6 2 9338.63 10034.70 63.22 o -2 6 2 2881.72 2516.79 17.09 o 0 6 2 15497.60 13988.40 35.88 o 2 6 2 12731.20 13571.50 100.81 o 4 6 2 1677.24 1756.46 22.21 o 6 6 2 2486.79 2412.56 27.34 o 8 6 2 3501.78 3506.08 56.38 o 10 6 2 491.19 550.17 10.25 o -15 7 2 129.99 140.11 15.38 o -13 7 2 1689.92 1665.90 11.96 o -11 7 2 3450.51 3302.75 44.42 o -9 7 2 348.26 324.64 11.96 o -7 7 2 2492.86 2867.05 17.09 o -5 7 2 25628.80 26305.80 193.07 o -3 7 2 14877.10 14531.80 92.27 o -1 7 2 1217.23 1845.30 15.38 o 1 7 2 7896.38 8297.03 44.42 o 3 7 2 9739.31 9071.03 87.14 o 5 7 2 2899.71 2663.73 34.17 o 7 7 2 1887.87 1888.02 29.05 o 9 7 2 905.69 905.57 13.67 o 11 7 2 231.42 244.33 27.34 o -14 8 2 241.26 259.71 20.50 o -12 8 2 1808.80 1922.19 44.42 o -10 8 2 1322.80 1536.04 35.88 o -8 8 2 507.37 492.08 11.96 o -6 8 2 6066.62 5436.81 68.34 o -4 8 2 9633.08 9774.98 54.68 o -2 8 2 1622.27 1619.77 18.79 o 0 8 2 2426.28 2101.60 17.09 o 2 8 2 8024.45 8350.00 70.05 o 4 8 2 3721.44 4317.67 32.46 o 6 8 2 761.03 866.27 22.21 o 8 8 2 636.75 673.19 15.38 o 10 8 2 391.82 386.15 8.54 o -13 9 2 69.23 51.26 8.54 o -11 9 2 270.50 211.87 10.25 o -9 9 2 526.09 521.13 13.67 o -7 9 2 766.70 891.90 11.96 o -5 9 2 778.88 815.01 15.38 o -3 9 2 654.64 738.12 10.25 o -1 9 2 1555.66 1708.61 8.54 o 1 9 2 1982.60 2009.33 11.96 o 3 9 2 489.58 433.99 6.83 o 5 9 2 66.29 44.42 5.13 o 7 9 2 228.06 215.29 15.38 o 9 9 2 287.53 285.34 11.96 o -12 10 2 75.98 78.60 8.54 o -10 10 2 55.74 52.97 5.13 o -8 10 2 517.56 498.92 11.96 o -6 10 2 75.54 109.35 6.83 o -4 10 2 636.16 832.09 10.25 o -2 10 2 131.13 87.14 5.13 o 0 10 2 595.97 577.51 13.67 o 4 10 2 99.00 64.93 5.13 o 8 10 2 39.35 47.84 11.96 o -13 11 2 87.06 88.85 6.83 o -11 11 2 393.08 435.70 8.54 o -9 11 2 48.42 59.80 6.83 o -7 11 2 117.41 104.22 5.13 o -5 11 2 1329.49 1190.90 22.21 o -3 11 2 311.60 216.99 3.42 o 1 11 2 1195.86 1187.49 13.67 o 3 11 2 949.66 1049.09 13.67 o 7 11 2 41.41 37.59 5.13 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