#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205265.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_2205265_Fobs loop_ _publ_author_name 'Qu, Yang' 'Liu, Zhao-Di' 'Tan, Min-Yu' 'Zhu, Hai-Liang' _publ_section_title ; catena-Poly[[aquadicinnamatocadmium]-\m-1,4-diazabicyclo[2.2.2]octane] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m420 _journal_page_last m422 _journal_volume 61 _journal_year 2005 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.580 _cell_angle_gamma 90.000 _cell_length_a 6.1430 _cell_length_b 25.3400 _cell_length_c 7.4830 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file hb6110Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.68 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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 1 0 0 4881.57 6234.92 159.87 o 2 0 0 291.49 184.82 9.38 o 3 0 0 2214.23 2138.91 62.64 o 4 0 0 4538.75 4692.32 130.65 o 5 0 0 2218.92 2333.94 94.23 o 6 0 0 452.55 460.69 35.96 o 7 0 0 98.36 96.26 26.17 o 1 1 0 3923.12 3797.61 76.96 o 2 1 0 4781.51 5151.71 95.83 o 3 1 0 3375.18 3899.09 75.74 o 4 1 0 772.49 871.25 26.02 o 5 1 0 0.17 2.96 5.94 o 6 1 0 706.30 771.10 34.69 o 7 1 0 489.13 438.38 136.49 o 1 2 0 27329.44 24650.30 543.68 o 2 2 0 672.83 1025.60 24.65 o 3 2 0 5094.85 5486.50 114.93 o 4 2 0 1496.03 1487.81 64.50 o 5 2 0 2097.11 2153.31 54.85 o 6 2 0 785.22 825.77 39.33 o 7 2 0 83.68 66.04 14.18 o 1 3 0 11192.37 11220.09 274.90 o 2 3 0 4403.30 4506.37 93.33 o 3 3 0 4651.00 5068.29 106.87 o 4 3 0 994.88 1054.29 29.73 o 5 3 0 4.84 23.71 6.08 o 6 3 0 414.48 471.58 25.76 o 7 3 0 414.90 411.61 67.37 o 1 4 0 1200.20 1267.33 25.54 o 2 4 0 179.78 244.48 9.05 o 3 4 0 363.59 323.77 12.29 o 4 4 0 1000.19 1082.68 30.49 o 5 4 0 2379.63 2472.62 61.62 o 6 4 0 711.75 712.98 46.23 o 7 4 0 83.61 91.23 16.97 o 1 5 0 1484.75 1697.95 55.14 o 2 5 0 3227.62 3302.91 70.24 o 3 5 0 3433.66 3723.59 89.50 o 4 5 0 1282.07 1341.56 54.31 o 5 5 0 67.71 67.81 9.16 o 6 5 0 204.25 224.62 21.90 o 7 5 0 308.49 331.41 39.69 o 1 6 0 1364.14 1191.30 51.58 o 2 6 0 3195.74 3086.37 65.31 o 3 6 0 235.34 255.82 10.90 o 4 6 0 2386.74 2492.60 69.78 o 5 6 0 2140.74 2270.00 63.69 o 6 6 0 698.95 720.57 36.64 o 7 6 0 37.83 36.24 23.86 o 1 7 0 760.03 1062.29 33.55 o 2 7 0 5117.32 5637.08 115.36 o 3 7 0 2586.70 2674.91 67.05 o 4 7 0 247.34 297.50 14.72 o 5 7 0 371.31 374.54 19.10 o 6 7 0 307.81 318.88 25.79 o 7 7 0 408.40 411.53 57.66 o 1 8 0 5785.72 5211.40 160.80 o 2 8 0 2800.28 2718.58 58.76 o 3 8 0 275.39 332.48 12.02 o 4 8 0 1769.81 1986.83 54.43 o 5 8 0 3299.53 3467.05 115.78 o 6 8 0 619.67 614.17 28.36 o 7 8 0 31.04 11.28 17.01 o 1 9 0 5421.52 6499.58 208.40 o 2 9 0 3634.05 3891.41 75.66 o 3 9 0 3682.65 3967.77 84.87 o 4 9 0 802.11 870.25 37.38 o 5 9 0 541.03 628.27 26.09 o 6 9 0 314.47 291.48 29.86 o 7 9 0 278.31 219.33 42.76 o 0 10 0 7018.69 6322.03 168.48 o 1 10 0 5714.97 5084.57 154.10 o 2 10 0 4059.37 3970.69 77.55 o 3 10 0 560.47 623.13 18.81 o 4 10 0 1766.57 1921.92 67.29 o 5 10 0 2606.84 2758.24 80.04 o 6 10 0 920.57 846.11 91.49 o 1 11 0 1064.97 1320.40 36.10 o 2 11 0 7299.62 7849.87 147.79 o 3 11 0 3910.21 4201.77 90.27 o 4 11 0 1.70 3.36 4.39 o 5 11 0 55.63 47.86 12.28 o 6 11 0 709.96 672.38 92.72 o 0 12 0 12072.32 11152.00 361.45 o 1 12 0 3821.92 3253.26 107.69 o 2 12 0 1181.93 1056.71 27.47 o 3 12 0 447.27 487.13 16.23 o 4 12 0 3221.90 3539.50 90.27 o 5 12 0 1683.21 1667.70 74.52 o 6 12 0 273.14 206.44 26.42 o 1 13 0 610.22 778.54 29.35 o 2 13 0 2137.54 2217.64 56.61 o 3 13 0 2870.28 3143.84 70.24 o 4 13 0 1689.86 1896.12 63.88 o 5 13 0 32.88 37.46 14.35 o 6 13 0 264.55 267.72 30.45 o 0 14 0 4328.16 4501.82 151.25 o 1 14 0 2951.35 2742.05 80.18 o 2 14 0 250.21 212.79 9.92 o 3 14 0 1327.56 1444.13 36.85 o 4 14 0 593.71 631.46 37.81 o 5 14 0 1183.82 1261.62 62.73 o 6 14 0 401.41 338.94 34.56 o 1 15 0 345.20 440.41 19.50 o 2 15 0 1946.29 2024.20 55.56 o 3 15 0 3578.20 3833.23 113.04 o 4 15 0 400.87 465.67 31.87 o 5 15 0 61.84 86.56 17.46 o 6 15 0 171.68 162.25 26.73 o 0 16 0 2249.94 2636.74 95.61 o 1 16 0 1237.93 1239.85 43.13 o 2 16 0 299.73 298.82 20.37 o 3 16 0 288.72 329.94 20.64 o 4 16 0 630.32 715.02 43.39 o 5 16 0 522.21 556.01 38.63 o 6 16 0 295.37 272.97 32.42 o 1 17 0 602.58 678.19 28.37 o 2 17 0 1311.73 1309.50 55.32 o 3 17 0 1679.84 1693.07 73.54 o 4 17 0 594.12 634.88 39.95 o 5 17 0 3.59 16.13 11.20 o 6 17 0 260.03 322.98 35.71 o 0 18 0 7306.28 7550.94 248.76 o 1 18 0 1180.13 1090.26 58.97 o 2 18 0 88.86 113.54 10.38 o 3 18 0 309.25 280.36 27.27 o 4 18 0 690.30 705.91 43.12 o 5 18 0 561.70 572.94 40.26 o 1 19 0 206.88 256.26 17.34 o 2 19 0 1692.09 1601.80 54.03 o 3 19 0 899.16 873.85 55.10 o 4 19 0 145.37 181.55 24.25 o 5 19 0 2.43 17.39 11.60 o 1 20 0 3202.50 3115.44 80.63 o 2 20 0 194.47 187.79 15.15 o 3 20 0 689.53 711.74 65.84 o 4 20 0 590.44 558.69 41.88 o 5 20 0 743.12 763.30 49.86 o 1 21 0 2251.51 2331.24 75.45 o 2 21 0 939.26 846.21 34.99 o 3 21 0 1089.86 955.94 53.11 o 4 21 0 88.19 101.96 20.57 o 5 21 0 16.88 14.53 12.40 o 0 22 0 3475.95 3531.39 294.72 o 1 22 0 434.04 507.41 25.19 o 2 22 0 204.26 197.18 24.20 o 3 22 0 68.58 52.96 15.07 o 4 22 0 548.99 525.87 53.78 o 5 22 0 570.96 629.09 46.11 o 1 23 0 683.96 765.13 33.00 o 2 23 0 2659.75 2294.57 96.21 o 3 23 0 695.01 584.58 40.55 o 4 23 0 74.09 89.43 26.76 o 0 24 0 461.58 537.87 43.37 o 1 24 0 589.25 637.38 29.97 o 2 24 0 122.83 127.62 19.79 o 3 24 0 66.25 69.02 17.47 o 4 24 0 330.03 320.22 36.13 o 1 25 0 768.91 633.61 30.13 o 2 25 0 619.46 590.57 39.79 o 3 25 0 606.89 429.91 45.05 o 4 25 0 202.20 203.62 40.19 o 0 26 0 712.37 679.62 51.45 o 1 26 0 294.16 310.70 21.54 o 2 26 0 78.65 86.52 40.87 o 3 26 0 33.90 58.23 15.72 o 1 27 0 204.81 202.69 21.41 o 2 27 0 373.70 331.31 33.64 o 3 27 0 520.26 528.14 42.81 o 0 28 0 488.98 463.11 41.45 o 1 28 0 238.08 247.01 23.82 o 2 28 0 149.79 160.80 25.01 o 3 28 0 16.43 32.28 14.33 o 1 29 0 129.81 77.74 21.30 o 2 29 0 488.78 434.72 50.39 o 0 30 0 662.56 647.74 53.11 o 1 30 0 311.51 364.92 43.76 o -7 0 1 475.75 455.83 61.57 o -6 0 1 188.53 160.82 22.74 o -5 0 1 227.95 255.29 24.13 o -2 0 1 876.12 934.28 27.98 o 0 0 1 3683.53 4188.35 194.99 o 1 0 1 442.50 453.62 29.18 o 2 0 1 9558.09 9177.54 423.74 o 3 0 1 569.99 532.23 39.75 o 4 0 1 155.49 196.65 28.00 o 5 0 1 457.96 444.08 42.83 o 6 0 1 714.17 709.92 60.99 o 7 0 1 651.53 416.79 53.50 o -7 1 1 310.96 263.20 32.62 o -6 1 1 701.10 660.90 34.42 o -5 1 1 950.63 921.63 46.89 o -4 1 1 537.90 618.67 18.91 o -3 1 1 2.51 6.03 2.04 o -2 1 1 4123.43 3159.09 149.53 o 0 1 1 9623.30 9799.85 259.00 o 1 1 1 3696.18 3217.52 87.03 o 2 1 1 6.00 -0.17 2.21 o 3 1 1 4864.25 5152.10 122.41 o 4 1 1 2144.32 2090.94 67.42 o 5 1 1 878.74 777.25 42.58 o 6 1 1 5.26 30.19 10.63 o 7 1 1 4.99 17.83 10.82 o -7 2 1 122.96 121.63 17.68 o -6 2 1 243.65 247.48 19.68 o -5 2 1 331.61 283.19 25.31 o -4 2 1 1242.95 1163.10 30.82 o -3 2 1 9950.06 9839.32 254.94 o -2 2 1 997.60 614.11 38.38 o -1 2 1 92.83 64.42 6.45 o 0 2 1 1071.69 1201.25 29.11 o 1 2 1 1574.87 1564.23 45.29 o 2 2 1 4531.75 4122.97 97.30 o 3 2 1 4559.01 4618.79 110.76 o 4 2 1 86.01 91.00 9.72 o 5 2 1 303.01 326.45 25.34 o 6 2 1 1118.64 1006.57 65.80 o 7 2 1 416.06 500.85 38.38 o -7 3 1 233.03 307.72 29.51 o -6 3 1 961.43 924.66 36.40 o -5 3 1 667.72 678.82 27.01 o -4 3 1 7.19 12.63 3.60 o -3 3 1 535.70 505.94 17.31 o -2 3 1 4127.98 2792.15 138.38 o 0 3 1 1329.02 1425.56 52.36 o 1 3 1 19.44 12.47 2.73 o 2 3 1 150.76 198.19 11.79 o 3 3 1 1936.76 1943.86 51.81 o 4 3 1 1021.43 997.63 32.99 o 5 3 1 682.77 631.97 26.59 o 6 3 1 160.43 138.04 22.62 o 7 3 1 1.05 3.51 9.75 o -7 4 1 185.85 212.84 25.30 o -6 4 1 1.50 8.48 7.49 o -5 4 1 369.37 336.06 15.58 o -4 4 1 1749.85 1765.74 43.28 o -3 4 1 3661.82 3634.23 77.96 o -2 4 1 2043.84 2013.97 44.30 o -1 4 1 2374.11 2430.15 108.75 o 0 4 1 13.23 11.36 1.29 o 1 4 1 2466.46 2526.88 70.15 o 2 4 1 7990.39 7827.57 178.67 o 3 4 1 2099.40 1969.48 52.53 o 4 4 1 508.35 520.67 23.33 o 5 4 1 187.16 194.45 21.33 o 6 4 1 342.51 358.34 46.26 o 7 4 1 483.00 486.95 38.06 o -7 5 1 245.40 258.97 28.69 o -6 5 1 434.78 428.46 30.30 o -5 5 1 424.83 437.14 20.56 o -4 5 1 50.59 57.46 6.38 o -3 5 1 451.33 444.56 15.87 o -2 5 1 3612.77 3464.24 165.04 o -1 5 1 908.83 993.02 27.96 o 0 5 1 7.70 8.68 1.96 o 1 5 1 298.61 260.16 9.99 o 2 5 1 159.00 185.49 9.40 o 3 5 1 1099.65 1123.01 33.45 o 4 5 1 1062.72 925.32 31.47 o 5 5 1 1262.24 1180.84 49.55 o 6 5 1 66.18 102.82 18.26 o 7 5 1 0.07 12.18 13.84 o -7 6 1 75.56 96.38 37.16 o -6 6 1 0.92 -5.56 8.34 o -5 6 1 849.17 855.91 27.59 o -4 6 1 1025.95 952.29 31.77 o -3 6 1 2354.98 2449.46 49.32 o -2 6 1 1422.50 1355.78 35.00 o -1 6 1 1085.32 966.82 38.17 o 0 6 1 1210.46 1231.24 36.04 o 1 6 1 1244.90 1309.39 29.82 o 2 6 1 4830.61 5160.27 120.47 o 3 6 1 1213.56 1284.44 37.25 o 4 6 1 155.25 162.86 12.97 o 5 6 1 0.54 13.74 6.51 o 6 6 1 398.27 411.23 25.76 o 7 6 1 326.77 372.35 55.35 o -7 7 1 178.79 171.92 79.67 o -6 7 1 473.35 579.72 54.43 o -5 7 1 804.22 817.56 27.73 o -4 7 1 131.63 139.68 9.34 o -3 7 1 376.46 385.59 11.36 o -2 7 1 1281.42 1508.90 31.32 o -1 7 1 2584.63 3022.32 63.26 o 1 7 1 269.26 510.96 13.88 o 2 7 1 91.34 84.78 6.53 o 3 7 1 834.00 822.34 30.21 o 4 7 1 961.35 878.67 33.10 o 5 7 1 1189.10 1172.23 40.34 o 6 7 1 129.90 147.60 17.82 o 7 7 1 0.13 9.56 10.99 o -7 8 1 99.88 121.95 41.23 o -6 8 1 0.02 1.24 9.58 o -5 8 1 383.39 357.24 19.60 o -4 8 1 293.02 287.62 13.18 o -3 8 1 2251.17 2322.43 47.52 o -2 8 1 2715.25 2654.58 52.35 o -1 8 1 2190.67 1967.38 43.00 o 1 8 1 7183.69 7927.90 160.14 o 2 8 1 4622.08 4910.21 94.80 o 3 8 1 980.08 930.67 30.81 o 4 8 1 1.82 1.23 4.69 o 5 8 1 277.68 284.26 19.54 o 6 8 1 279.74 304.22 24.95 o -7 9 1 151.66 80.44 24.99 o -6 9 1 898.67 1085.74 79.12 o -5 9 1 847.31 910.46 33.17 o -4 9 1 407.97 450.01 16.95 o -3 9 1 32.84 41.62 3.86 o -2 9 1 7646.19 8279.37 180.11 o -1 9 1 3504.53 3803.93 88.99 o 1 9 1 621.65 466.91 14.85 o 2 9 1 111.97 202.51 8.73 o 3 9 1 765.58 778.08 22.95 o 4 9 1 929.52 868.54 33.95 o 5 9 1 799.01 831.74 47.54 o 6 9 1 145.03 182.08 19.88 o -7 10 1 85.33 68.01 23.99 o -6 10 1 33.66 27.89 12.94 o -5 10 1 39.25 55.94 10.34 o -4 10 1 496.60 473.25 17.72 o -3 10 1 1826.52 1718.14 42.11 o -2 10 1 2502.46 2473.86 60.34 o -1 10 1 3844.47 3201.57 144.47 o 1 10 1 10046.92 10601.58 213.12 o 2 10 1 6406.91 7107.89 134.81 o 3 10 1 364.18 367.36 14.25 o 4 10 1 2.65 11.23 4.48 o 5 10 1 534.29 534.57 28.66 o 6 10 1 584.37 650.41 34.34 o -6 11 1 551.19 720.71 35.55 o -5 11 1 1119.64 1100.80 43.25 o -4 11 1 260.85 252.12 16.67 o -3 11 1 166.56 203.19 19.58 o -2 11 1 653.85 787.91 23.28 o 1 11 1 1395.51 1959.15 58.60 o 2 11 1 635.32 640.52 18.80 o 3 11 1 1459.08 1422.05 36.48 o 4 11 1 535.20 491.00 25.65 o 5 11 1 859.26 820.15 58.65 o 6 11 1 35.80 54.32 15.03 o -6 12 1 48.54 55.12 19.75 o -5 12 1 445.10 430.06 24.29 o -4 12 1 495.86 426.06 22.06 o -3 12 1 2901.11 2773.80 83.88 o -2 12 1 2023.41 1986.52 89.99 o -1 12 1 88.70 55.87 6.95 o 1 12 1 2322.11 2371.83 60.66 o 2 12 1 2522.74 2768.56 75.61 o 3 12 1 931.15 940.63 30.95 o 4 12 1 1.99 6.32 5.90 o 5 12 1 109.64 112.26 15.09 o 6 12 1 447.90 540.58 90.11 o -6 13 1 369.75 368.17 32.16 o -5 13 1 269.75 303.55 21.67 o -4 13 1 251.55 274.61 18.91 o -3 13 1 27.37 30.28 6.59 o -2 13 1 1351.62 1518.64 40.90 o -1 13 1 1596.90 1453.15 97.19 o 1 13 1 8.23 6.34 3.16 o 2 13 1 72.22 71.33 7.74 o 3 13 1 1238.27 1259.26 38.86 o 4 13 1 1471.73 1488.17 61.56 o 5 13 1 616.65 639.98 33.00 o 6 13 1 27.36 51.16 15.81 o -6 14 1 13.71 35.70 20.21 o -5 14 1 376.72 400.88 63.38 o -4 14 1 1541.49 1470.41 52.12 o -3 14 1 1966.11 1965.61 79.91 o -2 14 1 603.02 597.21 20.43 o -1 14 1 215.46 192.88 15.93 o 0 14 1 443.66 419.99 19.12 o 1 14 1 1712.77 1630.27 51.88 o 2 14 1 1337.60 1362.17 40.32 o 3 14 1 621.01 631.20 24.37 o 4 14 1 421.72 399.72 23.98 o 5 14 1 41.14 40.94 12.50 o 6 14 1 260.32 256.82 30.94 o -6 15 1 430.95 507.99 39.73 o -5 15 1 187.18 192.05 24.55 o -4 15 1 18.79 15.43 6.78 o -3 15 1 47.89 62.70 9.50 o -2 15 1 209.95 226.69 20.56 o -1 15 1 1140.97 1116.84 51.18 o 0 15 1 1110.63 961.93 55.93 o 1 15 1 178.25 235.67 13.04 o 2 15 1 149.15 158.37 12.32 o 3 15 1 1228.37 1241.90 39.36 o 4 15 1 388.56 386.55 24.75 o 5 15 1 468.55 472.83 37.51 o 6 15 1 69.49 56.15 15.55 o -6 16 1 28.14 30.24 16.90 o -5 16 1 227.23 226.35 26.96 o -4 16 1 802.40 764.11 43.68 o -3 16 1 1995.87 1916.11 77.18 o -2 16 1 352.37 345.31 17.89 o -1 16 1 53.78 72.51 8.76 o 0 16 1 539.69 464.89 33.65 o 1 16 1 347.66 324.90 15.46 o 2 16 1 963.23 981.48 32.61 o 3 16 1 1433.37 1435.29 40.34 o 4 16 1 346.00 330.43 26.83 o 5 16 1 51.51 47.67 14.60 o 6 16 1 468.24 462.33 43.36 o -6 17 1 381.85 417.18 39.59 o -5 17 1 244.69 250.73 28.86 o -4 17 1 2.74 4.33 8.21 o -3 17 1 116.83 106.40 16.89 o -2 17 1 377.19 388.14 19.21 o -1 17 1 1116.34 1007.76 56.32 o 0 17 1 1005.54 875.32 33.29 o 1 17 1 186.11 166.71 12.72 o 2 17 1 10.05 5.48 4.45 o 3 17 1 488.36 526.64 20.98 o 4 17 1 436.45 435.60 34.72 o 5 17 1 496.03 476.73 39.05 o -6 18 1 19.43 44.03 15.22 o -5 18 1 286.12 295.52 31.60 o -4 18 1 748.52 698.97 56.70 o -3 18 1 909.10 908.92 48.02 o -2 18 1 194.34 191.68 14.06 o -1 18 1 13.36 18.13 5.38 o 0 18 1 348.50 309.43 17.38 o 1 18 1 476.87 422.01 19.01 o 2 18 1 1051.41 1038.45 39.57 o 3 18 1 434.69 408.66 35.78 o 4 18 1 98.19 84.20 17.90 o 5 18 1 61.10 68.69 16.59 o -5 19 1 350.25 333.69 34.94 o -4 19 1 192.73 201.00 25.39 o -3 19 1 15.19 12.53 14.06 o -2 19 1 694.11 650.86 37.80 o -1 19 1 861.99 823.74 40.63 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