#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:48:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180804 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013517.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_2013517_Fobs loop_ _publ_author_name 'Chen, Hong-Ji' _publ_section_title ; Polymeric hexa-\m-nicotinato-tricadmium(II) tetrahydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m371 _journal_page_last m372 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.160 _cell_angle_gamma 90.000 _cell_length_a 11.8250 _cell_length_b 8.1950 _cell_length_c 20.0970 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.7561 _cod_data_source_file sk1659Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CD in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.05 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 2742.11 3382.63 29.51 o 6 0 0 17766.19 19611.24 87.55 o 8 0 0 22594.42 26928.83 123.30 o 10 0 0 346.72 361.19 22.58 o 12 0 0 1023.78 1123.19 38.43 o 14 0 0 98.84 141.62 25.55 o 1 1 0 6432.59 6139.44 22.68 o 2 1 0 21096.60 20897.34 52.99 o 3 1 0 1117.98 1107.44 14.76 o 4 1 0 653.98 643.35 13.67 o 5 1 0 10006.18 10299.32 54.77 o 6 1 0 7128.56 7125.96 52.79 o 7 1 0 2131.46 2411.76 34.76 o 8 1 0 197.39 261.26 16.14 o 9 1 0 8545.58 8155.95 71.90 o 10 1 0 3668.28 3671.52 53.18 o 11 1 0 1930.16 1913.70 41.99 o 12 1 0 67.87 103.79 20.90 o 13 1 0 13.54 -3.76 17.73 < 0 2 0 332.73 311.67 9.11 o 2 2 0 272.62 211.74 7.13 o 3 2 0 2062.33 1888.05 20.40 o 4 2 0 40552.45 39076.88 96.96 o 5 2 0 11405.10 10763.61 56.06 o 6 2 0 2290.93 2025.72 28.42 o 7 2 0 1467.58 1717.21 29.71 o 8 2 0 320.50 351.29 17.73 o 9 2 0 452.18 580.95 21.79 o 10 2 0 442.68 505.69 21.79 o 11 2 0 753.57 739.91 28.82 o 12 2 0 3296.69 3199.11 57.05 o 13 2 0 50.61 66.45 20.10 o 1 3 0 282.33 343.56 10.00 o 2 3 0 355.63 313.16 10.89 o 3 3 0 24510.44 23583.34 77.74 o 4 3 0 1196.58 1239.26 19.02 o 5 3 0 16482.79 13858.04 66.36 o 6 3 0 2562.69 2572.01 33.28 o 7 3 0 0.47 6.64 9.61 < 8 3 0 760.88 756.75 23.17 o 9 3 0 328.69 350.69 20.20 o 10 3 0 2238.06 2073.45 41.10 o 11 3 0 4545.18 4537.71 64.28 o 12 3 0 29.56 7.53 19.91 < 13 3 0 3912.75 4003.70 66.85 o 0 4 0 16569.48 18794.27 75.27 o 1 4 0 8383.46 8635.49 49.82 o 2 4 0 9627.42 9436.41 53.88 o 3 4 0 17291.04 16452.13 71.31 o 4 4 0 3625.06 3448.79 34.07 o 5 4 0 4569.52 4093.42 39.42 o 6 4 0 1685.94 1537.56 28.72 o 7 4 0 2770.66 2684.02 38.82 o 8 4 0 4368.30 3988.54 50.51 o 9 4 0 2998.69 2591.12 44.17 o 10 4 0 534.97 494.10 23.37 o 11 4 0 2079.18 2112.18 44.67 o 12 4 0 97.58 121.22 22.48 o 1 5 0 11182.22 10593.46 62.20 o 2 5 0 763.89 1013.06 22.18 o 3 5 0 416.62 489.15 16.04 o 4 5 0 2.20 41.10 9.41 o 5 5 0 42.24 59.13 8.81 o 6 5 0 189.93 286.81 15.95 o 7 5 0 5743.37 5036.56 54.67 o 8 5 0 189.22 220.06 16.74 o 9 5 0 5978.22 5169.76 62.79 o 10 5 0 91.84 84.28 17.93 o 11 5 0 18.83 59.72 14.46 o 12 5 0 152.23 153.90 24.66 o 0 6 0 19518.70 22010.22 103.59 o 1 6 0 4092.63 4403.31 45.95 o 2 6 0 2017.21 2072.16 33.77 o 3 6 0 2000.04 2061.17 32.98 o 4 6 0 1462.63 1446.15 28.13 o 5 6 0 3801.67 3215.75 42.09 o 6 6 0 406.28 333.06 18.72 o 7 6 0 3575.11 3310.14 46.94 o 8 6 0 4069.88 3540.60 51.30 o 9 6 0 71.88 69.33 16.74 o 10 6 0 155.74 177.28 18.62 o 11 6 0 323.50 292.36 26.24 o 12 6 0 117.85 178.07 20.70 o 1 7 0 333.77 309.39 18.92 o 2 7 0 4802.73 5272.07 59.32 o 3 7 0 939.52 1055.54 29.61 o 4 7 0 2.69 77.94 13.17 o 5 7 0 2055.23 1877.26 35.85 o 6 7 0 2965.11 2540.02 43.38 o 7 7 0 0.01 3.96 14.76 < 8 7 0 84.82 60.12 16.84 o 9 7 0 0.35 30.31 15.45 < 10 7 0 1078.10 954.13 35.46 o 11 7 0 1785.39 1674.73 48.83 o 0 8 0 2462.12 3064.52 49.12 o 1 8 0 149.14 61.40 25.45 o 2 8 0 920.99 994.24 30.90 o 3 8 0 531.76 516.58 27.04 o 4 8 0 9668.00 8717.69 77.94 o 5 8 0 199.16 210.85 17.33 o 6 8 0 408.91 402.79 26.34 o 7 8 0 53.57 87.15 16.24 o 8 8 0 476.71 438.44 26.34 o 9 8 0 442.32 484.00 30.70 o 10 8 0 80.20 77.84 20.01 o 1 9 0 66.97 71.51 17.13 o 2 9 0 1548.73 1666.90 41.00 o 3 9 0 353.06 395.06 22.88 o 4 9 0 0.79 8.62 15.95 < 5 9 0 254.72 264.63 23.17 o 6 9 0 1577.47 1611.44 41.99 o 7 9 0 201.52 176.88 23.17 o 8 9 0 10.83 34.37 15.45 o 0 10 0 2562.80 3636.76 62.89 o 1 10 0 348.98 303.35 29.91 o 2 10 0 94.08 174.70 23.17 o 3 10 0 184.49 258.49 24.76 o 4 10 0 637.59 692.87 31.49 o 5 10 0 280.78 264.23 26.24 o -13 0 1 23.35 24.07 16.24 < -11 0 1 4509.54 5432.21 67.64 o -9 0 1 2792.25 3441.16 49.12 o -7 0 1 2326.82 2709.27 37.63 o -5 0 1 6426.05 7371.37 49.72 o -3 0 1 30755.84 33708.16 85.17 o 1 0 1 6966.18 8942.50 26.74 o 3 0 1 2482.94 3139.00 25.95 o 7 0 1 4383.42 4175.43 46.15 o 9 0 1 5962.65 7014.04 68.83 o 11 0 1 273.74 291.27 23.67 o 13 0 1 2967.35 3541.09 62.89 o -13 1 1 1420.38 1588.27 44.67 o -12 1 1 1170.37 1425.84 42.09 o -11 1 1 0.86 39.91 15.05 o -10 1 1 8337.53 8824.06 81.11 o -9 1 1 12711.02 12230.46 87.15 o -8 1 1 1516.33 1532.51 30.31 o -7 1 1 2934.03 3405.41 40.70 o -6 1 1 4747.81 5401.31 46.25 o -5 1 1 17193.21 15838.59 67.94 o -4 1 1 17293.02 16934.25 62.99 o -3 1 1 357.75 316.43 9.11 o -2 1 1 6983.84 6586.00 29.71 o -1 1 1 13068.39 13429.60 34.37 o 0 1 1 3554.76 3881.83 269.93 o 1 1 1 3167.75 3380.65 17.83 o 2 1 1 402.29 354.26 8.32 o 3 1 1 16280.78 16476.00 56.15 o 4 1 1 4874.45 4584.75 33.57 o 5 1 1 5110.41 5490.65 40.70 o 6 1 1 9297.81 9191.98 60.31 o 7 1 1 4013.24 3826.72 43.58 o 8 1 1 193.53 251.06 17.53 o 9 1 1 39.96 76.66 12.58 o 10 1 1 204.38 251.16 18.72 o 11 1 1 5125.62 5260.48 68.04 o 12 1 1 783.83 841.72 33.28 o 13 1 1 566.46 690.19 34.27 o -13 2 1 1211.34 1306.70 41.10 o -12 2 1 796.52 784.48 31.20 o -11 2 1 41.19 84.97 16.54 o -10 2 1 245.11 287.90 19.51 o -9 2 1 833.99 861.83 25.95 o -8 2 1 3002.52 3060.76 42.09 o -7 2 1 10835.88 10948.21 70.22 o -6 2 1 378.60 333.56 12.87 o -5 2 1 15472.30 13960.05 63.29 o -4 2 1 1108.34 1048.71 16.44 o -3 2 1 228.92 238.88 7.92 o -2 2 1 42.85 55.76 5.15 o -1 2 1 19073.26 20424.33 53.98 o 0 2 1 3675.49 3789.45 380.75 o 2 2 1 6303.29 6030.30 33.77 o 3 2 1 15462.39 14343.82 55.36 o 4 2 1 37984.82 36790.30 95.67 o 5 2 1 752.56 785.76 16.64 o 6 2 1 1099.73 1277.29 23.57 o 7 2 1 12.54 43.97 11.29 o 8 2 1 3545.65 3412.14 45.26 o 9 2 1 3797.34 4018.75 51.80 o 10 2 1 288.81 286.91 21.49 o 11 2 1 2866.62 2952.61 51.60 o 12 2 1 545.70 615.12 29.71 o 13 2 1 176.56 153.51 23.97 o -13 3 1 493.94 491.52 29.41 o -12 3 1 168.98 182.72 20.01 o -11 3 1 30.89 -17.13 22.09 < -10 3 1 1062.53 1106.45 31.79 o -9 3 1 1613.50 1466.55 33.87 o -8 3 1 2333.53 2134.76 35.55 o -7 3 1 979.83 961.06 23.47 o -6 3 1 25915.32 25494.07 100.62 o -5 3 1 72.57 35.26 7.82 o -4 3 1 149.13 157.07 8.62 o -3 3 1 213.88 206.20 9.71 o -2 3 1 6699.15 6984.43 40.51 o -1 3 1 12476.08 12144.00 50.51 o 0 3 1 15149.88 16067.22 238.38 o 1 3 1 0.59 0.59 6.04 < 3 3 1 694.44 627.80 14.95 o 4 3 1 3079.97 2956.08 29.22 o 5 3 1 580.74 586.60 15.75 o 6 3 1 820.40 835.68 20.90 o 7 3 1 67.40 81.51 11.69 o 8 3 1 5404.63 4680.12 51.99 o 9 3 1 513.69 563.23 22.38 o 10 3 1 12005.45 9926.34 86.36 o 11 3 1 389.54 407.54 25.85 o 12 3 1 0.73 46.45 16.34 o 13 3 1 65.00 63.19 23.27 o -12 4 1 2518.61 2510.60 52.39 o -11 4 1 1158.91 1148.74 35.06 o -10 4 1 310.24 281.76 19.71 o -9 4 1 2676.06 2623.80 43.87 o -8 4 1 5541.08 5152.33 56.85 o -7 4 1 3245.75 3058.58 41.30 o -6 4 1 242.11 277.21 15.35 o -5 4 1 4470.54 4193.15 39.32 o -4 4 1 14709.29 13694.53 66.65 o -3 4 1 5542.87 5889.27 42.78 o -2 4 1 9041.17 8956.07 52.59 o -1 4 1 7440.02 8289.95 48.73 o 0 4 1 26703.31 29909.33 190.50 o 1 4 1 227.83 223.92 11.19 o 2 4 1 4877.95 4578.41 38.33 o 3 4 1 2155.49 2008.88 26.15 o 4 4 1 6627.82 5714.08 43.77 o 5 4 1 1254.58 1062.67 21.69 o 6 4 1 4004.57 3927.93 43.48 o 7 4 1 849.19 842.41 22.58 o 8 4 1 13697.45 12877.86 88.24 o 9 4 1 140.31 103.69 16.04 o 10 4 1 60.30 29.91 17.43 < 11 4 1 168.37 242.44 21.79 o 12 4 1 1603.70 1599.16 42.59 o -12 5 1 1383.84 1272.04 39.32 o -11 5 1 0.67 24.36 15.15 < -10 5 1 6864.28 5879.47 69.13 o -9 5 1 86.90 128.06 17.53 o -8 5 1 49.89 46.35 14.95 o -7 5 1 113.21 151.73 16.14 o -6 5 1 959.44 1000.18 24.26 o -5 5 1 407.11 385.16 17.13 o -4 5 1 3473.90 3152.47 35.46 o -3 5 1 619.82 693.16 18.42 o -2 5 1 20373.44 20350.55 89.53 o -1 5 1 1489.58 1450.21 24.36 o 0 5 1 1003.31 1186.94 79.38 o 1 5 1 1556.64 1664.43 26.84 o 2 5 1 1138.71 1244.11 24.36 o 3 5 1 88.78 215.31 13.37 o 4 5 1 3736.72 3309.34 36.74 o 5 5 1 46.42 57.74 10.80 o 6 5 1 12249.83 11219.38 75.27 o 7 5 1 836.29 851.23 25.25 o 8 5 1 165.45 195.10 18.62 o 9 5 1 1014.80 923.63 30.40 o 10 5 1 436.38 373.27 21.00 o 11 5 1 11.26 36.45 18.62 < 12 5 1 1539.91 1483.48 44.86 o -12 6 1 471.45 487.66 30.90 o -11 6 1 1750.91 1713.85 44.27 o -10 6 1 258.90 225.61 19.21 o -9 6 1 1098.02 1004.44 32.19 o -8 6 1 1308.19 1347.01 32.29 o -7 6 1 23.22 72.99 16.34 o -6 6 1 119.24 148.06 15.15 o -5 6 1 739.86 629.88 21.00 o -4 6 1 845.20 776.95 21.69 o -3 6 1 10242.00 10623.17 70.51 o -2 6 1 230.63 290.87 16.44 o -1 6 1 3664.67 4074.90 43.97 o 0 6 1 3262.73 3767.89 179.80 o 1 6 1 666.36 765.86 20.90 o 2 6 1 1269.19 1393.56 28.92 o 3 6 1 1083.17 1032.47 24.26 o 4 6 1 7136.80 6446.16 55.56 o 5 6 1 2426.12 2147.43 34.76 o 6 6 1 137.76 144.69 14.86 o 7 6 1 1872.20 1682.65 34.56 o 8 6 1 1801.73 1581.93 35.85 o 9 6 1 68.13 62.59 18.32 o 10 6 1 631.48 583.23 27.83 o 11 6 1 139.15 159.55 21.69 o 12 6 1 1320.45 1358.20 41.69 o -11 7 1 41.40 32.19 21.49 < -10 7 1 103.79 109.83 19.21 o -9 7 1 2318.60 2368.78 48.43 o -8 7 1 1490.35 1389.00 36.35 o -7 7 1 2.79 21.29 13.87 < -6 7 1 5436.00 4722.02 58.43 o -5 7 1 5720.55 4770.15 54.87 o -4 7 1 67.15 83.09 13.77 o -3 7 1 2292.53 2300.05 39.12 o -2 7 1 6.15 27.14 20.40 < -1 7 1 1493.22 1609.76 32.09 o 0 7 1 2546.74 3153.97 33.38 o 1 7 1 99.83 105.77 13.27 o 2 7 1 6936.91 7643.82 69.92 o 3 7 1 5654.95 5439.84 56.75 o 4 7 1 895.53 908.08 25.65 o 5 7 1 1178.78 1003.25 27.83 o 6 7 1 224.31 263.74 19.31 o 7 7 1 1711.20 1525.08 36.94 o 8 7 1 1510.28 1285.31 36.05 o 9 7 1 7.10 30.50 16.04 < 10 7 1 1474.23 1331.26 39.62 o 11 7 1 1434.29 1388.80 43.58 o -10 8 1 0.65 -15.05 20.70 < -9 8 1 47.36 80.12 18.42 o -8 8 1 47.15 43.18 17.73 o -7 8 1 2951.69 2950.43 52.99 o -6 8 1 79.57 57.14 17.03 o -5 8 1 829.24 902.43 28.62 o -4 8 1 773.23 686.43 33.67 o -3 8 1 570.32 555.80 25.85 o -2 8 1 2.27 21.49 18.12 < -1 8 1 71.46 92.80 15.85 o 0 8 1 681.87 853.73 53.38 o 1 8 1 5767.65 6805.87 67.84 o 2 8 1 6.45 49.42 16.64 o 3 8 1 2986.53 3073.53 47.24 o 4 8 1 193.22 192.73 20.20 o 5 8 1 1219.38 1038.01 30.01 o 6 8 1 630.77 640.28 25.85 o 7 8 1 1.92 19.31 13.47 < 8 8 1 401.77 358.32 24.96 o 9 8 1 2363.47 2177.24 50.31 o 10 8 1 2.77 -19.11 21.00 < -8 9 1 133.85 126.87 22.18 o -7 9 1 67.46 79.43 16.34 o -6 9 1 350.85 336.33 28.23 o -5 9 1 2938.10 2793.85 50.71 o -4 9 1 11.88 -9.41 19.11 < -3 9 1 95.26 125.68 15.85 o -2 9 1 10.65 2.38 21.00 < -1 9 1 1469.00 1644.02 39.62 o 0 9 1 298.87 386.93 41.10 o 1 9 1 232.72 259.87 22.38 o 2 9 1 1080.47 1227.08 37.54 o 3 9 1 1374.05 1410.49 35.85 o 4 9 1 224.36 215.31 23.47 o 5 9 1 182.05 128.25 22.98 o 6 9 1 2.92 12.38 19.02 < 7 9 1 1318.68 1417.62 40.21 o 8 9 1 384.92 400.31 26.24 o -6 10 1 91.82 40.51 23.08 < -5 10 1 34.88 66.26 18.22 o -4 10 1 534.39 528.17 30.40 o -3 10 1 2417.25 2813.66 54.57 o -2 10 1 272.68 367.43 27.83 o -1 10 1 646.31 751.20 32.98 o 0 10 1 1297.23 1710.86 33.05 o 1 10 1 988.70 1004.64 36.05 o 2 10 1 20.36 35.95 18.82 < 3 10 1 20.76 40.01 17.63 o 4 10 1 320.14 376.74 24.46 o 5 10 1 1855.82 1704.73 44.27 o -14 0 2 5774.69 6637.21 88.84 o -12 0 2 5625.18 6320.58 79.82 o -10 0 2 3075.33 3345.49 51.70 o -8 0 2 187.76 237.29 16.94 o -6 0 2 8925.98 8609.14 60.21 o -4 0 2 33200.88 35217.09 98.05 o -2 0 2 778.00 977.90 13.27 o 0 0 2 893.08 1059.13 115.23 o 2 0 2 27531.55 30278.28 68.04 o 4 0 2 29517.89 32506.23 93.59 o 6 0 2 3984.70 4629.51 43.97 o 8 0 2 2776.20 3187.63 45.76 o 10 0 2 14678.83 16198.00 112.41 o 12 0 2 4742.96 5224.24 72.99 o -13 1 2 915.06 1097.14 37.83 o -12 1 2 2148.71 2350.26 51.30 o -11 1 2 1090.72 1249.46 35.85 o -10 1 2 2590.32 2643.02 47.44 o -9 1 2 875.79 901.94 25.65 o -8 1 2 3998.07 4325.87 50.01 o -7 1 2 3970.11 4144.33 45.16 o -6 1 2 14369.03 14830.89 77.74 o -5 1 2 15130.43 14135.44 66.06 o -4 1 2 3682.63 3650.92 28.82 o -3 1 2 21056.33 21999.23 63.38 o -1 1 2 313.93 327.81 6.54 o 1 1 2 15131.31 15821.76 40.61 o 2 1 2 18557.39 18704.84 53.38 o 3 1 2 7091.91 7278.08 38.62 o 4 1 2 16590.62 17645.24 66.45 o 5 1 2 15685.01 16242.87 71.21 o 6 1 2 13338.50 14435.33 76.75 o 7 1 2 5.98 6.24 10.20 < 8 1 2 3288.89 3326.48 45.16 o 9 1 2 413.36 385.45 19.61 o 10 1 2 3064.01 3229.91 51.70 o 11 1 2 858.06 879.75 33.18 o 12 1 2 483.15 530.45 28.13 o 13 1 2 520.34 672.76 32.58 o -13 2 2 401.01 542.13 27.33 o -12 2 2 176.29 136.77 25.35 o -11 2 2 2652.16 2533.18 47.54 o -10 2 2 4689.19 4508.49 58.33 o -9 2 2 905.79 946.50 26.44 o -8 2 2 4437.17 4506.01 50.41 o -7 2 2 1178.60 1195.68 24.26 o -6 2 2 100.44 99.53 10.00 o -5 2 2 169.35 229.27 10.99 o -4 2 2 2061.03 2298.27 24.07 o -3 2 2 3894.37 3881.09 28.52 o -2 2 2 837.13 630.77 11.09 o -1 2 2 1324.80 1354.74 14.76 o 0 2 2 9130.54 9982.36 389.17 o 1 2 2 5632.28 5275.73 28.52 o 2 2 2 3925.74 3773.23 27.04 o 3 2 2 7.91 22.98 5.15 o 4 2 2 3432.57 3748.77 31.49 o 5 2 2 5657.14 5058.64 40.21 o 6 2 2 10747.36 10380.53 64.87 o 7 2 2 62.50 84.88 11.98 o 8 2 2 3189.20 3171.78 43.28 o 9 2 2 3644.12 3711.73 51.00 o 10 2 2 198.93 203.82 20.20 o 11 2 2 6.40 54.67 17.23 o 12 2 2 428.82 455.97 25.35 o 13 2 2 553.08 591.75 29.51 o -13 3 2 1088.52 1063.66 38.53 o -12 3 2 173.65 212.53 21.49 o -11 3 2 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