#------------------------------------------------------------------------------ #$Date: 2019-06-18 14:16:09 +0300 (Tue, 18 Jun 2019) $ #$Revision: 216068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108433.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_2108433 _cell_angle_alpha 90 _cell_angle_beta 123.91(2) _cell_angle_gamma 90 _cell_length_a 13.2080(4) _cell_length_b 12.526(4) _cell_length_c 7.9251(3) _exptl_crystal_F_000 680 _reflns_d_resolution_high 0.7227 _cod_data_source_file dk5062Vsup6.hkl _cod_data_source_block V _shelx_title '4-APCA at 200 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.44 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 41788.60 40487.70 97.55 o 4 0 0 152.99 202.60 1.88 o 6 0 0 29710.10 29765.00 236.37 o 8 0 0 10285.40 10291.20 82.54 o 10 0 0 663.79 665.95 28.14 o 12 0 0 4585.58 4586.60 136.94 o 14 0 0 1541.13 1611.41 60.03 o 1 1 0 23488.20 0.00 1.88 < 2 1 0 131.80 144.45 1.88 o 3 1 0 2142.66 1909.68 15.01 o 4 1 0 2399.71 2408.67 11.26 o 5 1 0 17926.90 18164.40 105.05 o 6 1 0 1348.26 1279.37 15.01 o 7 1 0 20802.90 20573.10 101.30 o 8 1 0 5566.81 5487.03 61.90 o 9 1 0 1678.96 1658.30 18.76 o 10 1 0 189.90 183.84 3.75 o 11 1 0 1557.85 1551.38 43.15 o 12 1 0 7.63 11.26 3.75 o 13 1 0 2774.45 2695.68 37.52 o 14 1 0 208.82 202.60 15.01 o 0 2 0 14691.00 14453.90 63.78 o 1 2 0 158.71 174.46 3.75 o 2 2 0 9360.69 9349.53 33.77 o 3 2 0 23.00 18.76 1.88 o 4 2 0 10276.20 10334.40 50.65 o 5 2 0 73.34 75.04 3.75 o 6 2 0 9143.03 9051.26 35.64 o 7 2 0 3000.61 2973.32 31.89 o 8 2 0 1502.48 1433.19 18.76 o 9 2 0 2691.10 2554.99 58.15 o 10 2 0 121.83 131.31 5.63 o 11 2 0 1448.37 1423.81 28.14 o 12 2 0 227.55 228.86 16.88 o 13 2 0 1600.22 1553.25 31.89 o 14 2 0 174.02 144.45 22.51 o 1 3 0 136.40 185.71 13.13 o 2 3 0 1270.95 1258.73 16.88 o 3 3 0 3745.63 3811.85 31.89 o 4 3 0 4871.39 4926.14 33.77 o 5 3 0 4835.33 4943.02 39.39 o 6 3 0 8020.73 8064.53 61.91 o 7 3 0 213.41 232.61 7.50 o 8 3 0 823.79 804.77 11.26 o 9 3 0 232.58 228.86 5.63 o 10 3 0 166.32 165.08 3.75 o 11 3 0 722.25 684.71 13.13 o 12 3 0 4490.89 4569.71 65.66 o 13 3 0 14.66 13.13 11.26 < 14 3 0 2905.33 2928.29 86.29 o 0 4 0 2456.58 2547.48 24.39 o 1 4 0 199.71 223.23 3.75 o 2 4 0 8.68 30.01 1.88 o 3 4 0 841.59 819.77 9.38 o 4 4 0 159.66 133.19 7.50 o 5 4 0 3165.31 3065.24 22.51 o 6 4 0 3730.01 3635.51 22.51 o 7 4 0 1728.83 1718.33 18.76 o 8 4 0 408.63 405.20 9.38 o 9 4 0 25.15 28.14 1.88 o 10 4 0 29.22 20.64 5.63 o 11 4 0 2505.64 2502.46 45.02 o 12 4 0 252.84 241.99 7.50 o 13 4 0 4866.04 4845.47 106.93 o 14 4 0 184.35 172.58 24.39 o 1 5 0 9083.62 9056.89 46.90 o 2 5 0 99.47 106.93 1.88 o 3 5 0 6039.48 6213.01 39.39 o 4 5 0 627.99 695.96 9.38 o 5 5 0 13551.60 13821.70 90.04 o 6 5 0 3529.38 3603.62 60.03 o 7 5 0 7132.58 7156.59 90.04 o 8 5 0 2386.64 2393.66 24.39 o 9 5 0 367.62 358.30 15.01 o 10 5 0 1051.29 1029.87 28.14 o 11 5 0 229.37 234.49 13.13 o 12 5 0 1636.94 1615.16 26.26 o 13 5 0 378.04 352.67 9.38 o 14 5 0 920.37 934.20 48.77 o 0 6 0 21552.40 20833.80 129.44 o 1 6 0 1799.75 1783.99 9.38 o 2 6 0 9160.40 8931.20 35.64 o 3 6 0 4.69 5.63 1.88 o 4 6 0 5970.09 5798.44 63.78 o 5 6 0 1363.71 1356.28 18.76 o 6 6 0 10528.10 10152.40 165.08 o 7 6 0 2544.75 2483.70 46.90 o 8 6 0 3991.41 3793.09 80.66 o 9 6 0 3005.42 2963.94 65.66 o 10 6 0 1200.60 1228.72 18.76 o 11 6 0 5.18 5.63 7.50 < 12 6 0 1833.89 1821.51 48.77 o 13 6 0 6.58 0.00 5.63 < 14 6 0 630.98 645.31 43.15 o 1 7 0 47986.00 48451.00 240.12 o 2 7 0 1455.05 1429.44 7.50 o 3 7 0 1477.14 1594.52 11.26 o 4 7 0 739.13 752.24 11.26 o 5 7 0 5143.07 5175.63 33.77 o 6 7 0 339.53 326.41 7.50 o 7 7 0 10244.90 10148.70 129.44 o 8 7 0 1249.13 1247.48 33.77 o 9 7 0 1513.96 1532.62 18.76 o 10 7 0 11.58 9.38 1.88 o 11 7 0 2057.64 2007.22 48.77 o 12 7 0 425.21 457.72 22.51 o 13 7 0 1982.23 2001.59 26.26 o 0 8 0 27240.70 26718.60 176.34 o 1 8 0 611.33 634.06 5.63 o 2 8 0 6497.09 6319.94 37.52 o 3 8 0 1066.24 1093.65 7.50 o 4 8 0 2727.06 2701.31 13.13 o 5 8 0 454.18 465.23 9.38 o 6 8 0 14627.40 14489.50 58.15 o 7 8 0 2419.63 2419.92 31.89 o 8 8 0 5445.81 5366.98 33.77 o 9 8 0 412.42 427.71 20.64 o 10 8 0 490.24 468.98 13.13 o 11 8 0 138.20 138.82 5.63 o 12 8 0 1543.86 1489.47 52.53 o 13 8 0 179.10 180.09 37.52 o 1 9 0 2961.93 2851.38 26.26 o 2 9 0 327.76 332.04 7.50 o 3 9 0 3087.68 3127.14 15.01 o 4 9 0 3.85 3.75 1.88 < 5 9 0 5127.89 5083.71 69.41 o 6 9 0 336.96 348.92 15.01 o 7 9 0 1906.18 1844.02 39.39 o 8 9 0 1586.21 1594.52 16.88 o 9 9 0 77.06 80.66 5.63 o 10 9 0 625.13 605.92 18.76 o 11 9 0 208.12 210.10 13.13 o 12 9 0 551.96 551.52 22.51 o 0 10 0 609.52 583.41 7.50 o 1 10 0 1253.42 1253.11 11.26 o 2 10 0 212.29 223.23 5.63 o 3 10 0 1481.05 1491.35 20.64 o 4 10 0 2233.24 2288.61 16.88 o 5 10 0 617.01 626.55 7.50 o 6 10 0 222.29 236.37 13.13 o 7 10 0 2050.26 1967.83 30.01 o 8 10 0 0.61 7.50 3.75 < 9 10 0 558.23 547.77 11.26 o 10 10 0 346.76 345.17 9.38 o 11 10 0 334.73 345.17 11.26 o 1 11 0 1056.37 1071.14 11.26 o 2 11 0 854.89 853.54 13.13 o 3 11 0 864.72 851.66 13.13 o 4 11 0 137.76 148.20 3.75 o 5 11 0 362.95 371.43 7.50 o 6 11 0 608.61 624.68 13.13 o 7 11 0 2533.37 2594.38 37.52 o 8 11 0 770.74 761.62 13.13 o 9 11 0 30.76 35.64 5.63 o 10 11 0 347.78 356.42 9.38 o 11 11 0 153.54 125.69 20.64 o 0 12 0 2794.23 2836.37 58.15 o 1 12 0 12.62 13.13 1.88 o 2 12 0 977.06 1012.99 11.26 o 3 12 0 72.11 67.53 5.63 o 4 12 0 1785.21 1827.14 15.01 o 5 12 0 457.34 453.97 7.50 o 6 12 0 4719.28 4800.45 35.64 o 7 12 0 937.23 966.09 33.77 o 8 12 0 728.55 699.71 18.76 o 9 12 0 441.19 416.45 11.26 o 1 13 0 5208.18 5061.20 24.39 o 2 13 0 21.72 26.26 3.75 o 3 13 0 3266.74 3153.40 24.39 o 4 13 0 210.18 195.10 5.63 o 5 13 0 2868.07 2890.78 50.65 o 6 13 0 64.79 76.91 7.50 o 7 13 0 1693.80 1667.68 30.01 o 8 13 0 1301.28 1322.52 35.64 o 0 14 0 6448.66 6447.50 176.34 o 1 14 0 525.88 506.49 9.38 o 2 14 0 3234.74 3209.68 35.64 o 3 14 0 109.39 97.55 3.75 o 4 14 0 1572.11 1590.77 30.01 o 5 14 0 555.26 583.41 13.13 o 6 14 0 1659.50 1637.67 28.14 o 7 14 0 34.11 60.03 24.39 < 8 14 0 983.67 844.16 50.65 o 1 15 0 3542.85 3492.94 39.39 o 2 15 0 578.65 598.41 13.13 o 3 15 0 1195.35 1140.55 22.51 o 4 15 0 0.27 3.75 3.75 < 5 15 0 1631.43 1579.52 28.14 o 6 15 0 527.72 491.49 18.76 o 7 15 0 1597.95 1581.39 65.66 o 0 16 0 840.95 817.90 33.77 o 1 16 0 22.05 28.14 5.63 o 2 16 0 704.00 718.47 33.77 o 3 16 0 25.02 18.76 9.38 < 4 16 0 1105.09 1033.63 50.65 o 5 16 0 83.50 73.16 18.76 o 1 17 0 4.54 -5.63 15.01 < -15 0 1 78.48 73.16 16.88 o -13 0 1 4210.91 4232.05 31.89 o -11 0 1 11068.50 11261.10 148.20 o -9 0 1 1510.06 1438.82 45.02 o -7 0 1 105.91 114.43 7.50 o -5 0 1 2155.50 2084.14 16.88 o -3 0 1 1311.53 1268.11 50.65 o -1 0 1 8.83 0.00 1.88 < 1 0 1 533.66 498.99 13.13 o 3 0 1 217.03 230.74 5.63 o 5 0 1 3052.55 2928.29 41.27 o 7 0 1 16973.80 16849.40 73.16 o 9 0 1 2435.09 2401.16 80.66 o 11 0 1 81.87 105.05 5.63 o 13 0 1 3278.91 3140.27 31.89 o -15 1 1 198.70 196.97 9.38 o -14 1 1 600.56 572.15 9.38 o -13 1 1 573.01 545.89 16.88 o -12 1 1 2966.95 2952.68 45.02 o -11 1 1 667.43 673.45 18.76 o -10 1 1 2365.35 2361.77 31.89 o -9 1 1 194.03 191.34 3.75 o -8 1 1 1995.26 1994.09 13.13 o -7 1 1 720.18 742.86 5.63 o -6 1 1 2623.70 2658.16 20.64 o -5 1 1 4434.40 4389.63 31.89 o -4 1 1 689.28 686.58 5.63 o -3 1 1 3432.84 3316.61 20.64 o -2 1 1 83.78 80.66 1.88 o -1 1 1 9030.54 6931.48 140.69 o 0 1 1 32.94 46.90 1.88 o 1 1 1 5494.70 5406.37 26.26 o 2 1 1 236.78 249.50 3.75 o 3 1 1 330.68 363.93 7.50 o 4 1 1 1530.33 1549.50 16.88 o 5 1 1 1927.60 1875.91 13.13 o 6 1 1 5728.03 5725.27 31.89 o 7 1 1 4849.60 4766.69 46.90 o 8 1 1 2411.34 2329.88 31.89 o 9 1 1 361.69 352.67 5.63 o 10 1 1 98.83 99.42 7.50 o 11 1 1 187.78 185.71 5.63 o 12 1 1 1617.36 1526.99 20.64 o 13 1 1 162.22 135.07 22.51 o 14 1 1 2461.40 2448.06 24.39 o -15 2 1 717.86 680.96 41.27 o -14 2 1 1122.11 1121.79 35.64 o -13 2 1 2141.34 2155.42 30.01 o -12 2 1 3330.30 3335.37 46.90 o -11 2 1 98.30 97.55 5.63 o -10 2 1 1630.69 1701.45 41.27 o -9 2 1 1.55 3.75 1.88 < -8 2 1 3273.29 3254.70 28.14 o -7 2 1 4386.50 4310.84 39.39 o -6 2 1 12616.60 12472.90 60.03 o -5 2 1 3811.23 3793.09 28.14 o -4 2 1 12276.10 12266.60 37.52 o -3 2 1 23.50 20.64 1.88 o -2 2 1 38509.20 37146.80 180.09 o -1 2 1 62.67 61.90 1.88 o 0 2 1 50514.40 50328.80 198.85 o 1 2 1 2444.02 2472.45 15.01 o 2 2 1 5839.47 5712.14 16.88 o 3 2 1 1481.94 1416.31 18.76 o 4 2 1 2344.77 2333.63 18.76 o 5 2 1 134.61 144.45 3.75 o 6 2 1 12826.60 12784.30 105.05 o 7 2 1 179.13 195.10 3.75 o 8 2 1 6685.15 6516.91 80.66 o 9 2 1 2622.77 2566.24 54.40 o 10 2 1 820.74 797.26 13.13 o 11 2 1 1597.18 1572.01 46.90 o 12 2 1 913.59 926.70 13.13 o 13 2 1 590.25 560.90 35.64 o 14 2 1 422.33 393.94 35.64 o -15 3 1 10.64 7.50 15.01 < -14 3 1 862.82 870.42 13.13 o -13 3 1 2048.69 1988.46 26.26 o -12 3 1 70.46 71.28 11.26 o -11 3 1 4066.85 4005.07 80.66 o -10 3 1 790.11 786.01 22.51 o -9 3 1 1708.13 1753.97 39.39 o -8 3 1 995.05 1031.75 16.88 o -7 3 1 25550.10 25514.20 97.55 o -6 3 1 4652.76 4663.51 37.52 o -5 3 1 50329.00 49525.90 170.71 o -4 3 1 1375.39 1373.17 13.13 o -3 3 1 287.83 228.86 3.75 o -2 3 1 47.06 50.65 1.88 o -1 3 1 10189.40 9878.54 35.64 o 0 3 1 1967.54 1960.32 15.01 o 1 3 1 99180.80 94285.10 947.33 o 2 3 1 5714.25 5886.60 30.01 o 3 3 1 21316.70 21845.00 76.91 o 4 3 1 673.14 763.49 9.38 o 5 3 1 5895.16 6029.17 43.15 o 6 3 1 1709.61 1673.31 15.01 o 7 3 1 13113.10 12754.30 125.69 o 8 3 1 233.60 221.36 7.50 o 9 3 1 2081.16 2025.98 45.02 o 10 3 1 1707.47 1707.08 58.15 o 11 3 1 193.09 187.59 11.26 o 12 3 1 100.64 82.54 9.38 o 13 3 1 1696.18 1637.67 22.51 o -15 4 1 43.68 65.66 18.76 o -14 4 1 132.53 123.81 7.50 o -13 4 1 232.07 240.12 16.88 o -12 4 1 4656.80 4669.14 91.92 o -11 4 1 88.76 97.55 3.75 o -10 4 1 2036.24 2012.85 45.02 o -9 4 1 131.63 131.31 3.75 o -8 4 1 2637.38 2554.99 31.89 o -7 4 1 335.49 328.28 7.50 o -6 4 1 37915.30 37833.30 217.60 o -5 4 1 2134.57 2069.13 16.88 o -4 4 1 12973.00 12726.20 75.04 o -3 4 1 12.57 13.13 1.88 o -2 4 1 979.69 1144.30 16.88 o -1 4 1 530.83 566.53 5.63 o 0 4 1 42213.00 41859.00 180.09 o 1 4 1 487.01 500.87 5.63 o 2 4 1 46907.10 46475.60 118.18 o 3 4 1 21.64 26.26 1.88 o 4 4 1 1774.01 1727.71 13.13 o 5 4 1 26.69 28.14 1.88 o 6 4 1 8351.38 8242.74 46.90 o 7 4 1 63.09 56.28 5.63 o 8 4 1 8657.95 8567.28 121.93 o 9 4 1 133.58 135.07 5.63 o 10 4 1 160.20 170.71 9.38 o 11 4 1 282.95 287.01 16.88 o 12 4 1 689.45 634.06 39.39 o 13 4 1 279.46 249.50 26.26 o -15 5 1 100.11 82.54 18.76 o -14 5 1 1164.77 1178.07 26.26 o -13 5 1 1946.83 1930.31 71.28 o -12 5 1 1149.29 1136.80 26.26 o -11 5 1 2678.14 2667.54 39.39 o -10 5 1 121.55 110.68 7.50 o -9 5 1 386.41 405.20 15.01 o -8 5 1 480.03 487.74 22.51 o -7 5 1 5497.06 5552.69 20.64 o -6 5 1 6796.80 6914.60 26.26 o -5 5 1 18639.50 18789.10 84.42 o -4 5 1 1034.15 1016.74 13.13 o -3 5 1 11039.70 11176.70 56.28 o -2 5 1 314.02 332.04 5.63 o -1 5 1 20554.70 21224.00 78.79 o 0 5 1 545.96 545.89 3.75 o 1 5 1 26070.90 26581.60 106.93 o 2 5 1 1919.75 1964.08 11.26 o 3 5 1 4184.14 4344.61 24.39 o 4 5 1 418.64 427.71 9.38 o 5 5 1 2585.54 2667.54 28.14 o 6 5 1 9.41 15.01 3.75 o 7 5 1 7486.21 7447.36 76.91 o 8 5 1 660.80 645.31 9.38 o 9 5 1 2837.99 2718.19 35.64 o 10 5 1 1745.19 1718.33 41.27 o 11 5 1 429.86 408.95 24.39 o 12 5 1 1266.52 1234.35 28.14 o 13 5 1 331.23 324.53 24.39 o -15 6 1 264.94 230.74 28.14 o -14 6 1 139.14 157.58 7.50 o -13 6 1 2451.96 2408.67 41.27 o -12 6 1 521.90 515.88 11.26 o -11 6 1 1989.34 2001.59 28.14 o -10 6 1 1702.23 1677.06 35.64 o -9 6 1 716.44 688.46 15.01 o -8 6 1 685.55 720.35 9.38 o -7 6 1 2954.37 2892.65 50.65 o -6 6 1 330.36 322.66 7.50 o -5 6 1 884.34 855.41 20.64 o -4 6 1 3964.26 3826.85 30.01 o -3 6 1 155.78 150.07 1.88 o -2 6 1 10188.00 9861.65 41.27 o -1 6 1 420.53 401.45 1.88 o 0 6 1 3726.82 3697.42 22.51 o 1 6 1 20.78 28.14 1.88 o 2 6 1 11.88 16.88 1.88 o 3 6 1 1175.29 1157.44 11.26 o 4 6 1 1568.54 1600.15 16.88 o 5 6 1 2019.96 2014.73 43.15 o 6 6 1 5328.88 5245.04 46.90 o 7 6 1 2662.64 2620.64 28.14 o 8 6 1 1174.32 1153.68 16.88 o 9 6 1 1227.66 1198.71 26.26 o 10 6 1 280.36 258.88 9.38 o 11 6 1 570.35 592.79 13.13 o 12 6 1 407.87 412.70 30.01 o 13 6 1 1132.97 1018.62 52.53 o -14 7 1 801.72 821.65 16.88 o -13 7 1 273.87 298.27 11.26 o -12 7 1 4724.78 4678.52 84.42 o -11 7 1 136.46 131.31 7.50 o -10 7 1 2100.36 2089.76 22.51 o -9 7 1 229.35 225.11 7.50 o -8 7 1 610.36 598.41 9.38 o -7 7 1 295.37 332.04 5.63 o -6 7 1 770.55 771.00 16.88 o -5 7 1 832.01 787.88 13.13 o -4 7 1 2.85 5.63 1.88 o -3 7 1 1253.90 1277.49 13.13 o -2 7 1 280.17 283.26 7.50 o -1 7 1 369.92 390.19 7.50 o 0 7 1 457.39 470.85 3.75 o 1 7 1 1642.21 1592.65 18.76 o 2 7 1 181.14 193.22 5.63 o 3 7 1 0.66 1.88 1.88 < 4 7 1 407.30 412.70 3.75 o 5 7 1 368.74 382.68 13.13 o 6 7 1 3608.62 3556.72 39.39 o 7 7 1 744.92 699.71 13.13 o 8 7 1 4619.11 4419.64 118.18 o 9 7 1 318.57 335.79 13.13 o 10 7 1 258.69 251.37 9.38 o 11 7 1 281.40 236.37 16.88 o 12 7 1 608.35 619.05 35.64 o -14 8 1 378.04 414.58 33.77 o -13 8 1 988.38 1009.24 15.01 o -12 8 1 1178.20 1187.45 30.01 o -11 8 1 2316.62 2436.81 41.27 o -10 8 1 2.97 11.26 3.75 o -9 8 1 1736.95 1716.46 33.77 o -8 8 1 19.41 20.64 1.88 o -7 8 1 1240.64 1179.95 30.01 o -6 8 1 4095.90 3901.89 61.90 o -5 8 1 965.50 990.48 11.26 o -4 8 1 3591.97 3562.35 20.64 o -3 8 1 899.35 909.82 9.38 o -2 8 1 1298.70 1211.84 11.26 o -1 8 1 1.34 1.88 1.88 < 0 8 1 8334.39 8167.71 48.77 o 1 8 1 1300.52 1311.26 11.26 o 2 8 1 2228.77 2230.46 28.14 o 3 8 1 417.36 423.95 7.50 o 4 8 1 342.67 348.92 11.26 o 5 8 1 1251.53 1234.35 15.01 o 6 8 1 1491.22 1500.73 11.26 o 7 8 1 4363.80 4504.06 28.14 o 8 8 1 2773.81 2815.74 26.26 o 9 8 1 746.94 752.24 28.14 o 10 8 1 71.84 61.90 7.50 o 11 8 1 122.55 114.43 18.76 o 12 8 1 60.84 43.15 16.88 < -13 9 1 997.92 992.36 15.01 o -12 9 1 237.41 226.99 13.13 o -11 9 1 1353.77 1388.17 28.14 o -10 9 1 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