#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200922.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_2200922_Fobs loop_ _publ_author_name 'Coles, Simon J.' 'Hursthouse, Michael B.' 'K\?il\?i\,c, Adem' '\,Cift\,ci, G\"on\"ul Yenilmez' _publ_section_title ; 2-Aminomethyl-15-crown[5] hydrochloride dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o83 _journal_page_last o85 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.328 _cell_angle_gamma 90.000 _cell_length_a 21.4218 _cell_length_b 7.8864 _cell_length_c 19.7794 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file na6117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SRC940 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 3285.31 3157.73 102.63 o 6 0 0 49832.07 50433.14 1619.77 o 8 0 0 28106.61 28777.62 1072.18 o 10 0 0 13963.96 13259.57 421.46 o 12 0 0 1466.71 1623.10 58.43 o 14 0 0 3.35 6.82 20.60 o 16 0 0 5312.13 5642.43 232.48 o 18 0 0 2346.23 2348.31 122.62 o 20 0 0 663.34 592.92 43.21 o 22 0 0 422.11 504.34 53.20 o 24 0 0 627.64 484.37 83.09 o 26 0 0 1493.16 1414.62 235.86 o 3 1 0 3845.49 3761.34 90.38 o 5 1 0 51787.07 52251.78 1435.54 o 7 1 0 13638.36 13658.41 306.68 o 9 1 0 242.73 199.51 8.67 o 11 1 0 1397.38 1313.94 33.40 o 13 1 0 2874.97 2719.11 62.09 o 15 1 0 18.64 5.92 7.64 o 17 1 0 607.37 585.57 26.47 o 19 1 0 1593.23 1703.82 71.30 o 21 1 0 285.95 319.26 27.21 o 23 1 0 157.53 113.40 36.66 o 25 1 0 257.55 228.36 39.16 o 2 2 0 3450.49 3316.35 103.50 o 4 2 0 4901.11 4608.81 118.79 o 6 2 0 1807.59 1743.04 166.37 o 8 2 0 4.60 6.87 6.87 o 10 2 0 8834.95 8706.53 208.15 o 12 2 0 4168.44 4098.47 97.36 o 14 2 0 654.95 677.87 23.39 o 16 2 0 19.74 27.58 10.41 o 18 2 0 52.10 48.21 13.79 o 20 2 0 120.70 104.29 16.85 o 22 2 0 7.48 27.66 26.18 o 24 2 0 1292.84 1263.16 125.96 o 1 3 0 7764.44 7999.97 220.54 o 3 3 0 7062.01 7308.71 177.77 o 5 3 0 22017.70 22796.55 572.15 o 7 3 0 403.10 426.29 13.86 o 9 3 0 2555.35 2816.93 66.90 o 11 3 0 3344.45 3297.22 76.00 o 13 3 0 462.71 420.65 15.08 o 15 3 0 12043.77 13144.15 391.88 o 17 3 0 1088.34 1100.78 37.43 o 19 3 0 1165.00 1210.42 45.44 o 21 3 0 1192.50 1260.38 70.58 o 23 3 0 260.92 202.35 39.11 o 25 3 0 117.87 132.28 33.07 o 0 4 0 1104.73 1071.21 47.68 o 2 4 0 3183.53 3257.81 95.33 o 4 4 0 107.88 98.14 6.22 o 6 4 0 4682.60 4936.17 152.45 o 8 4 0 843.97 862.23 29.19 o 10 4 0 1183.48 1345.24 42.12 o 12 4 0 32.54 27.75 8.77 o 14 4 0 2165.47 2385.36 75.45 o 16 4 0 746.35 732.92 33.61 o 18 4 0 35.74 37.16 17.61 o 20 4 0 1.67 -1.97 20.20 o 22 4 0 397.62 399.00 53.72 o 1 5 0 2020.30 2088.23 95.13 o 3 5 0 3375.71 3259.61 89.17 o 5 5 0 4498.33 4345.40 279.45 o 7 5 0 0.10 0.00 6.97 o 9 5 0 756.14 707.37 33.89 o 11 5 0 629.51 607.68 23.52 o 13 5 0 116.50 99.76 10.46 o 15 5 0 2428.18 2638.59 118.56 o 17 5 0 519.07 466.05 37.11 o 19 5 0 160.03 176.43 29.89 o 21 5 0 245.22 165.34 39.97 o 0 6 0 387.87 436.03 29.79 o 2 6 0 3386.26 3408.14 130.56 o 4 6 0 2348.21 1495.59 619.99 o 6 6 0 0.21 -3.44 6.87 o 8 6 0 1172.15 1075.42 55.80 o 10 6 0 3458.51 3584.32 133.68 o 12 6 0 1789.54 1662.91 63.04 o 14 6 0 210.93 212.41 17.84 o 16 6 0 145.01 100.88 23.33 o 18 6 0 970.33 1091.04 112.04 o 20 6 0 9.55 14.05 42.01 o 1 7 0 2767.39 653.86 1388.06 o 3 7 0 1842.22 1891.50 68.10 o 5 7 0 709.55 760.35 29.17 o 7 7 0 1131.86 1192.10 43.15 o 9 7 0 488.89 364.50 20.40 o 11 7 0 366.79 297.41 20.55 o 13 7 0 1214.24 1412.77 152.46 o 15 7 0 1276.22 1278.06 153.00 o 17 7 0 93.18 41.74 55.65 o 0 8 0 497.99 512.48 28.68 o 2 8 0 2795.65 2923.14 160.78 o 4 8 0 38.87 66.64 9.53 o 6 8 0 1323.51 1310.49 42.20 o 8 8 0 488.50 483.46 24.59 o 10 8 0 857.72 931.37 57.14 o 12 8 0 129.14 126.53 19.62 o 14 8 0 224.16 355.36 54.70 o 16 8 0 1126.41 1138.99 178.50 o 1 9 0 120.86 109.17 12.52 o 3 9 0 841.41 801.12 52.10 o 5 9 0 455.15 499.61 54.16 o 7 9 0 701.09 712.94 67.40 o 9 9 0 6.87 -40.24 26.87 o 11 9 0 91.45 120.72 40.24 o 2 10 0 132.80 146.78 53.47 o 4 10 0 60.41 79.25 39.56 o -25 1 1 321.17 376.98 53.13 o -23 1 1 241.46 266.47 39.17 o -21 1 1 28.33 53.62 18.03 o -19 1 1 394.25 389.98 23.39 o -17 1 1 3721.71 3866.13 119.65 o -15 1 1 2032.81 2079.71 57.54 o -13 1 1 784.71 762.54 23.33 o -11 1 1 7.47 6.85 6.85 o -9 1 1 5583.51 5937.65 134.37 o -7 1 1 9931.63 10065.35 235.79 o -5 1 1 35367.44 35081.52 903.83 o -3 1 1 1780.36 1863.83 42.53 o 1 1 1 1306.94 1069.67 133.18 o 3 1 1 3126.85 3129.42 71.91 o 5 1 1 2588.18 2249.37 58.72 o 7 1 1 2463.63 2419.23 60.37 o 9 1 1 171.64 142.53 7.24 o 11 1 1 1399.48 1572.02 37.51 o 13 1 1 2310.96 2295.15 54.61 o 15 1 1 66.49 37.44 7.90 o 17 1 1 112.21 122.58 14.87 o 19 1 1 1666.86 1512.43 66.00 o 21 1 1 2608.22 2678.52 155.17 o 23 1 1 600.14 502.07 62.96 o 25 1 1 1017.16 967.57 112.32 o -26 2 1 439.55 299.97 48.71 o -24 2 1 42.72 3.21 21.97 o -22 2 1 859.44 847.46 51.33 o -20 2 1 122.40 126.93 19.80 o -18 2 1 581.70 553.75 28.89 o -16 2 1 15503.40 16371.51 447.14 o -14 2 1 821.99 880.83 26.18 o -12 2 1 1166.21 1182.84 28.86 o -10 2 1 337.29 388.53 13.73 o -8 2 1 23539.34 23433.86 554.65 o -6 2 1 15173.37 15670.17 364.93 o -4 2 1 10744.88 9865.10 261.02 o -2 2 1 4542.56 4460.65 178.37 o 0 2 1 9140.59 8510.40 333.56 o 2 2 1 18019.61 18672.23 466.10 o 4 2 1 2727.53 2596.75 59.92 o 6 2 1 537.66 601.77 16.42 o 8 2 1 20.66 54.94 6.14 o 10 2 1 3877.12 3846.92 101.87 o 12 2 1 4179.78 4372.55 111.22 o 14 2 1 3086.07 3081.26 74.88 o 16 2 1 3.58 8.30 10.46 o 18 2 1 242.14 221.46 18.08 o 20 2 1 629.88 583.52 39.99 o 22 2 1 1.33 -25.73 33.19 o 24 2 1 50.97 61.10 33.11 o -25 3 1 124.79 153.30 46.45 o -23 3 1 851.05 847.16 82.59 o -21 3 1 2776.64 3093.85 162.72 o -19 3 1 1394.92 1367.51 54.99 o -17 3 1 2990.78 3272.97 93.42 o -15 3 1 924.09 895.63 24.52 o -13 3 1 3793.26 3864.72 83.66 o -11 3 1 17066.36 18260.22 390.33 o -9 3 1 6854.22 7194.52 168.16 o -7 3 1 847.15 864.22 27.48 o -5 3 1 6627.79 6655.85 187.70 o -3 3 1 10316.18 9811.09 610.34 o -1 3 1 9873.42 9604.31 567.97 o 1 3 1 15.03 27.14 13.50 o 3 3 1 323.93 266.80 7.43 o 5 3 1 1887.47 2007.06 50.09 o 7 3 1 20.62 51.89 8.01 o 9 3 1 10697.88 11809.32 246.51 o 11 3 1 1265.08 1126.66 31.39 o 13 3 1 2.71 3.05 6.65 o 15 3 1 162.19 146.90 10.58 o 17 3 1 2.56 4.23 8.58 o 19 3 1 886.72 922.54 41.04 o 21 3 1 241.74 228.89 28.60 o 23 3 1 1.32 -7.93 33.17 o -24 4 1 928.52 863.24 123.36 o -22 4 1 60.31 90.44 29.51 o -20 4 1 28.21 34.75 17.81 o -18 4 1 3946.28 4468.91 200.44 o -16 4 1 269.49 274.27 23.68 o -14 4 1 9.46 6.91 8.76 o -12 4 1 933.35 904.23 39.76 o -10 4 1 2574.89 2574.00 72.43 o -8 4 1 5409.37 5262.58 142.20 o -6 4 1 3183.24 2899.29 168.47 o -4 4 1 4793.42 4568.92 299.09 o -2 4 1 4716.55 4428.21 175.39 o 0 4 1 866.05 1028.89 32.45 o 2 4 1 689.70 531.34 16.05 o 4 4 1 2617.01 2475.81 60.21 o 6 4 1 1727.82 1710.87 47.18 o 8 4 1 2752.30 2724.96 73.92 o 10 4 1 0.69 6.94 6.94 o 12 4 1 2113.97 2166.49 73.04 o 14 4 1 482.13 463.35 25.43 o 16 4 1 2013.90 2111.87 61.71 o 18 4 1 1629.33 1832.56 66.93 o 20 4 1 317.35 285.68 32.26 o 22 4 1 375.06 367.88 65.42 o -21 5 1 625.74 623.68 97.01 o -19 5 1 18.34 8.42 27.96 o -17 5 1 284.40 215.06 24.17 o -15 5 1 48.49 27.65 14.93 o -13 5 1 3352.17 3508.31 117.69 o -11 5 1 2847.87 2812.52 83.57 o -9 5 1 28.45 57.11 6.92 o -7 5 1 1811.88 2035.23 77.92 o -5 5 1 2222.91 2192.73 60.12 o -3 5 1 9798.90 9554.43 318.80 o -1 5 1 16998.35 17418.89 691.69 o 1 5 1 204.62 220.33 7.57 o 3 5 1 1209.97 1081.33 34.64 o 5 5 1 10619.33 10932.06 310.14 o 7 5 1 1890.26 1944.22 77.01 o 9 5 1 2228.50 2358.78 72.13 o 11 5 1 3072.82 3090.86 95.48 o 13 5 1 2244.99 2386.19 80.84 o 15 5 1 2149.69 2042.29 90.24 o 17 5 1 28.86 8.97 27.46 o 19 5 1 905.85 881.54 84.58 o 21 5 1 187.97 223.04 69.71 o -20 6 1 22.65 27.96 41.88 o -18 6 1 79.07 167.37 41.88 o -16 6 1 458.96 370.49 39.55 o -14 6 1 2240.36 2335.59 131.35 o -12 6 1 1275.81 1214.67 52.78 o -10 6 1 943.45 924.41 44.01 o -8 6 1 340.34 306.94 19.98 o -6 6 1 8308.13 8440.58 260.66 o -4 6 1 1490.59 1465.97 54.65 o -2 6 1 292.90 354.86 14.04 o 0 6 1 4010.31 3759.97 127.58 o 2 6 1 900.16 905.95 29.58 o 4 6 1 6029.46 6248.41 203.44 o 6 6 1 684.40 718.55 26.10 o 8 6 1 1110.38 1037.12 47.66 o 10 6 1 410.92 376.98 22.16 o 12 6 1 149.80 145.12 14.90 o 14 6 1 263.17 244.25 20.32 o 16 6 1 674.99 623.46 57.17 o 18 6 1 6.50 -84.09 56.06 o 20 6 1 199.20 140.10 56.07 o -19 7 1 356.44 306.41 69.71 o -17 7 1 333.18 319.91 69.58 o -15 7 1 227.84 194.26 41.61 o -13 7 1 490.44 568.18 37.27 o -11 7 1 20.29 23.24 8.82 o -9 7 1 1075.59 1245.65 72.27 o -7 7 1 0.24 -13.78 13.78 o -5 7 1 1750.43 1666.17 90.23 o -3 7 1 67.09 59.88 13.37 o -1 7 1 382.46 376.92 16.72 o 1 7 1 179.41 158.59 28.83 o 3 7 1 16.46 17.13 6.83 o 5 7 1 59.29 62.86 6.95 o 7 7 1 243.30 86.55 95.97 o 9 7 1 139.03 147.21 15.18 o 11 7 1 329.31 357.86 26.39 o 13 7 1 467.09 438.89 89.57 o 15 7 1 4.35 -13.91 27.69 o 17 7 1 139.21 166.97 55.66 o -16 8 1 571.81 562.53 109.83 o -14 8 1 208.54 218.67 41.06 o -12 8 1 323.64 367.66 40.93 o -10 8 1 266.99 284.84 40.79 o -8 8 1 185.82 175.02 23.01 o -6 8 1 419.10 331.99 14.76 o -4 8 1 844.59 748.41 36.74 o -2 8 1 12.33 17.59 7.60 o 0 8 1 1158.99 1125.32 141.30 o 2 8 1 40.49 42.81 13.49 o 4 8 1 1417.33 1455.70 61.81 o 6 8 1 1.50 18.05 6.56 o 8 8 1 8.47 40.76 22.62 o 10 8 1 124.57 122.36 40.79 o 12 8 1 281.89 272.57 54.57 o 14 8 1 27.82 27.28 27.28 o -11 9 1 95.37 120.31 26.74 o -9 9 1 127.32 133.54 40.10 o -7 9 1 56.20 10.66 12.96 o -5 9 1 103.76 98.04 22.18 o -3 9 1 120.93 105.60 24.57 o -1 9 1 0.08 16.83 12.01 o 1 9 1 0.63 5.48 9.13 o 3 9 1 13.09 27.46 7.93 o 5 9 1 356.90 273.53 41.06 o 7 9 1 501.30 543.14 67.94 o 9 9 1 122.66 135.04 40.51 o 11 9 1 152.76 148.28 40.38 o -4 10 1 64.32 53.20 39.97 o -2 10 1 214.75 161.38 40.38 o 0 10 1 932.72 736.61 80.51 o 2 10 1 721.38 596.27 79.55 o 4 10 1 174.65 209.94 52.52 o -26 0 2 242.16 163.05 33.20 o -24 0 2 2076.10 2130.85 193.89 o -22 0 2 4.42 -22.04 22.93 o -20 0 2 240.35 270.35 29.23 o -18 0 2 974.29 992.27 58.48 o -16 0 2 533.71 599.96 38.88 o -14 0 2 22384.61 23476.58 767.10 o -12 0 2 2273.20 2232.48 87.52 o -10 0 2 1402.92 1686.87 55.47 o -8 0 2 16360.13 16271.34 555.89 o -6 0 2 20721.31 20964.69 640.29 o -4 0 2 27735.89 28292.99 812.33 o 2 0 2 1811.50 1931.01 70.07 o 4 0 2 7776.94 7927.15 291.72 o 6 0 2 2904.40 2739.07 88.64 o 8 0 2 1.91 6.89 9.74 o 10 0 2 6824.95 7238.25 215.66 o 12 0 2 2999.30 3143.08 102.36 o 14 0 2 6972.56 7367.55 266.40 o 16 0 2 260.89 243.15 29.28 o 18 0 2 7.61 6.91 19.53 o 20 0 2 4295.83 4839.59 348.22 o 22 0 2 1230.78 1175.82 138.40 o 24 0 2 239.45 235.45 69.30 o -25 1 2 208.23 199.28 30.26 o -23 1 2 920.24 924.53 57.23 o -21 1 2 179.36 204.66 20.65 o -19 1 2 4874.75 5258.91 207.05 o -17 1 2 264.43 267.65 16.18 o -15 1 2 1340.93 1389.86 41.68 o -13 1 2 234.14 190.97 13.69 o -11 1 2 102.65 78.35 7.74 o -9 1 2 4686.21 4537.11 98.10 o -7 1 2 6216.54 6122.12 127.12 o -5 1 2 3527.64 3749.94 79.85 o -3 1 2 20582.38 19403.23 450.90 o -1 1 2 1431.85 1256.96 90.32 o 1 1 2 887.19 870.36 19.32 o 3 1 2 5126.70 5160.75 118.51 o 5 1 2 24739.70 24591.83 558.55 o 7 1 2 5401.87 5222.13 120.78 o 9 1 2 2286.89 2193.85 51.61 o 11 1 2 808.17 734.17 23.46 o 13 1 2 4431.38 4554.32 125.37 o 15 1 2 4025.23 3928.52 117.25 o 17 1 2 422.76 378.99 23.45 o 19 1 2 216.32 256.67 23.46 o 21 1 2 4294.61 4563.82 282.29 o 23 1 2 65.77 94.96 33.20 o 25 1 2 57.94 93.92 43.32 o -26 2 2 446.03 449.24 58.36 o -24 2 2 1853.53 1935.80 126.15 o -22 2 2 1400.77 1378.20 68.33 o -20 2 2 257.13 242.72 20.88 o -18 2 2 2156.10 2130.23 65.34 o -16 2 2 4046.00 4084.09 103.69 o -14 2 2 508.87 474.13 14.98 o -12 2 2 422.87 434.97 13.90 o -10 2 2 72.46 56.10 6.12 o -8 2 2 3702.65 3810.91 78.41 o -6 2 2 2.95 6.72 20.19 o -4 2 2 14209.29 14045.15 349.88 o -2 2 2 181.95 161.04 9.77 o 0 2 2 49457.43 47295.70 1697.00 o 2 2 2 1038.59 1027.62 21.40 o 4 2 2 4.70 27.55 13.78 o 6 2 2 2136.55 2346.96 51.48 o 8 2 2 4447.61 4382.44 98.91 o 10 2 2 9548.11 9804.50 209.95 o 12 2 2 36.67 27.57 7.63 o 14 2 2 1.91 6.89 13.81 o 16 2 2 3647.76 4022.80 129.17 o 18 2 2 1902.95 1958.31 84.21 o 20 2 2 149.63 96.63 29.37 o 22 2 2 5.36 -4.65 24.07 o 24 2 2 0.29 19.07 35.68 o -25 3 2 55.01 36.18 35.56 o -23 3 2 769.37 721.79 75.82 o -21 3 2 1236.89 1237.33 64.20 o -19 3 2 152.10 132.77 10.48 o -17 3 2 4006.95 4120.74 126.12 o -15 3 2 6559.55 6869.89 176.54 o -13 3 2 26.61 13.74 7.63 o -11 3 2 2858.92 3015.51 71.95 o -9 3 2 1864.90 2005.33 54.25 o -7 3 2 2142.30 2154.57 59.81 o -5 3 2 760.36 603.04 22.03 o -3 3 2 18070.63 18903.15 638.32 o -1 3 2 4030.81 3761.26 101.83 o 1 3 2 3480.60 3163.83 72.68 o 3 3 2 331.26 488.61 12.50 o 5 3 2 679.04 659.74 19.33 o 7 3 2 9350.98 10250.29 262.31 o 9 3 2 117.04 103.52 6.15 o 11 3 2 5829.65 5980.34 172.76 o 13 3 2 203.85 198.00 14.01 o 15 3 2 251.94 249.68 21.98 o 17 3 2 1022.11 1094.33 42.19 o 19 3 2 6.50 8.25 12.36 o 21 3 2 613.23 531.70 49.06 o 23 3 2 24.47 37.77 33.41 o -24 4 2 20.46 40.92 40.92 o -22 4 2 489.91 423.43 46.52 o -20 4 2 104.69 49.61 24.46 o -18 4 2 305.30 242.96 17.66 o -16 4 2 324.39 324.50 16.25 o -14 4 2 107.16 66.62 9.03 o -12 4 2 11.54 10.31 6.87 o -10 4 2 440.19 456.79 16.18 o -8 4 2 616.55 713.55 21.95 o -6 4 2 10702.42 11589.61 570.38 o -4 4 2 91.92 102.78 9.65 o -2 4 2 6562.27 6463.50 195.59 o 0 4 2 479.12 552.32 15.09 o 2 4 2 13120.49 13220.53 362.22 o 4 4 2 2094.43 2405.20 60.35 o 6 4 2 5725.41 5811.05 135.82 o 8 4 2 84.73 127.66 11.39 o 10 4 2 68.60 43.69 7.71 o 12 4 2 2366.82 2044.49 224.43 o 14 4 2 1703.78 1748.21 69.60 o 16 4 2 400.52 401.73 19.30 o 18 4 2 121.41 131.49 14.72 o 20 4 2 85.59 84.09 29.70 o 22 4 2 582.85 693.38 97.14 o -23 5 2 193.11 151.56 82.67 o -21 5 2 325.68 316.86 47.19 o -19 5 2 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