#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215780.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_2215780_Fobs loop_ _publ_author_name 'Guo, Hong-Xu' 'Wu, Shu-Zhen' 'Cai, Mei-Shuang' 'Yao, Shan-Shan' _publ_section_title ; 1,1,4,4-Tetramethylpiperazinium tetraiodidocadmate(II) ; _journal_coeditor_code BI2243 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2747 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.326 _cell_angle_gamma 90.000 _cell_length_a 9.7770 _cell_length_b 7.7720 _cell_length_c 12.1840 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file bi2243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.45 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 16559.22 17363.13 615.71 o 4 0 0 78489.91 76395.04 2690.04 o 6 0 0 185.05 159.06 20.73 o 8 0 0 643.43 678.27 48.62 o 10 0 0 486.17 542.37 49.45 o 12 0 0 54.87 56.76 27.96 o 0 1 0 22983.72 24232.88 850.11 o 1 1 0 4759.97 5250.42 112.72 o 2 1 0 3581.22 3741.17 71.69 o 3 1 0 22736.82 23310.53 420.80 o 4 1 0 10896.31 11291.00 234.66 o 5 1 0 7192.38 7717.29 202.88 o 6 1 0 473.93 478.43 24.39 o 7 1 0 1272.50 1188.52 45.85 o 8 1 0 1369.41 1420.53 54.65 o 9 1 0 9046.94 9326.94 255.30 o 10 1 0 161.20 210.88 24.40 o 11 1 0 101.80 89.85 20.27 o 12 1 0 149.09 187.76 28.27 o 0 2 0 74076.10 67237.87 4799.88 o 1 2 0 5575.05 5526.58 131.38 o 2 2 0 7535.38 7941.50 131.46 o 3 2 0 3949.59 4036.67 79.50 o 4 2 0 6800.65 6999.15 133.94 o 5 2 0 499.56 473.11 17.49 o 6 2 0 11867.56 12229.82 258.26 o 7 2 0 372.14 387.39 24.84 o 8 2 0 2397.28 2423.36 80.31 o 9 2 0 1957.03 1878.02 69.21 o 10 2 0 3531.45 3580.05 116.03 o 11 2 0 80.99 113.16 23.69 o 12 2 0 1275.87 1329.89 75.57 o 0 3 0 12493.33 12362.78 315.94 o 1 3 0 7732.10 7902.71 146.28 o 2 3 0 7448.33 7774.59 130.25 o 3 3 0 12695.68 13206.26 217.29 o 4 3 0 1960.03 1951.44 41.36 o 5 3 0 2141.31 2205.86 50.94 o 6 3 0 9714.26 9496.03 307.26 o 7 3 0 750.93 661.21 27.00 o 8 3 0 716.01 584.61 31.99 o 9 3 0 4442.29 4442.20 134.19 o 10 3 0 2483.30 2594.01 91.11 o 11 3 0 9.61 -10.58 17.73 o 12 3 0 748.71 744.58 66.36 o 0 4 0 45547.16 44075.29 1557.64 o 1 4 0 6317.34 6450.89 172.12 o 2 4 0 3571.27 3633.98 66.47 o 3 4 0 6641.67 6665.10 115.63 o 4 4 0 13323.91 13809.32 230.00 o 5 4 0 1429.89 1387.08 33.30 o 6 4 0 135.57 138.53 11.11 o 7 4 0 682.97 654.14 25.61 o 8 4 0 179.42 147.90 15.13 o 9 4 0 4167.90 4013.17 123.55 o 10 4 0 30.97 4.27 13.84 o 11 4 0 156.00 192.62 27.99 o 0 5 0 43462.76 39164.59 1400.86 o 1 5 0 1322.26 1312.09 135.97 o 2 5 0 165.31 153.40 17.59 o 3 5 0 2162.47 2124.73 52.68 o 4 5 0 16901.54 17684.08 332.12 o 5 5 0 240.29 240.63 16.79 o 6 5 0 739.71 823.89 30.47 o 7 5 0 173.03 152.49 15.73 o 8 5 0 544.09 590.36 29.94 o 9 5 0 631.48 574.21 38.32 o 10 5 0 102.59 124.95 23.76 o 11 5 0 0.31 -4.78 20.55 o 0 6 0 204.41 215.18 46.54 o 1 6 0 7015.81 6576.08 202.44 o 2 6 0 609.57 588.94 35.85 o 3 6 0 7238.06 6994.42 245.31 o 4 6 0 689.80 739.03 38.49 o 5 6 0 483.80 453.70 30.40 o 6 6 0 532.12 491.98 32.28 o 7 6 0 906.52 895.74 60.63 o 8 6 0 1115.87 1208.85 90.12 o 9 6 0 2868.40 2889.32 159.33 o 0 7 0 4706.74 4417.05 155.71 o 1 7 0 40.22 47.38 16.48 o 2 7 0 3014.30 2974.53 140.94 o 3 7 0 19.41 26.20 14.89 o 4 7 0 776.82 888.33 46.45 o 5 7 0 2.95 12.52 17.91 o 6 7 0 3653.87 3952.36 151.32 o 7 7 0 1.34 23.27 28.71 o 8 7 0 466.41 414.43 62.03 o 0 8 0 39.81 65.44 23.35 o 1 8 0 1344.30 1330.58 62.88 o 2 8 0 1369.87 1336.47 62.71 o 3 8 0 1851.96 1642.63 83.91 o 4 8 0 1.35 3.89 20.83 o 5 8 0 407.11 390.04 59.69 o 6 8 0 1093.00 1241.58 80.35 o 7 8 0 224.42 180.63 52.08 o 0 9 0 5636.00 5219.30 212.31 o 1 9 0 34.57 30.39 16.53 o 2 9 0 296.38 320.51 52.18 o 3 9 0 119.54 136.83 41.99 o 4 9 0 2094.10 2167.77 110.13 o 5 9 0 88.80 117.84 37.74 o 0 10 0 2225.88 2270.43 155.62 o 1 10 0 230.83 217.52 55.74 o 2 10 0 3.42 16.33 33.49 o 3 10 0 404.94 378.01 80.52 o -11 0 1 1114.49 1111.88 77.26 o -9 0 1 2445.99 2386.80 116.69 o -7 0 1 18624.88 18615.36 675.38 o -5 0 1 579.15 604.60 36.89 o -3 0 1 19167.15 20348.11 719.32 o -1 0 1 16644.87 19487.21 687.81 o 3 0 1 39863.98 41348.80 1450.79 o 5 0 1 46054.43 45964.49 1618.30 o 7 0 1 293.25 251.51 28.34 o 9 0 1 7437.81 7161.83 285.33 o 11 0 1 1099.77 1198.14 81.21 o -12 1 1 63.61 54.96 19.72 o -11 1 1 60.67 84.37 19.84 o -10 1 1 976.25 950.87 58.76 o -9 1 1 1289.90 1336.58 55.30 o -8 1 1 5380.10 5345.77 162.24 o -7 1 1 41.30 118.44 68.22 o -6 1 1 703.63 717.47 31.03 o -5 1 1 4764.21 5072.07 112.66 o -4 1 1 20050.77 20665.89 423.07 o -3 1 1 1989.04 2114.86 44.55 o -2 1 1 25349.50 26297.70 551.21 o -1 1 1 15137.17 15731.19 321.05 o 0 1 1 1008.65 1062.89 26.41 o 1 1 1 14984.89 15894.88 256.18 o 2 1 1 114551.41 106254.65 2955.75 o 3 1 1 9831.75 10058.31 217.74 o 4 1 1 16.30 13.23 5.93 o 5 1 1 8311.03 8440.23 220.77 o 6 1 1 28017.06 28402.29 714.95 o 7 1 1 1690.28 1679.29 83.46 o 8 1 1 328.33 360.02 25.34 o 9 1 1 1702.14 1712.56 65.01 o 10 1 1 109.97 87.35 17.93 o 11 1 1 69.60 67.09 19.08 o 12 1 1 180.74 232.31 44.81 o -12 2 1 7.22 9.49 17.02 o -11 2 1 4022.90 4134.32 134.11 o -10 2 1 40.21 23.86 13.82 o -9 2 1 86.63 119.66 18.40 o -8 2 1 921.14 940.16 41.96 o -7 2 1 31631.01 33427.27 841.97 o -6 2 1 139.76 130.44 11.92 o -5 2 1 3669.72 3899.47 80.43 o -4 2 1 7242.19 7429.99 141.45 o -3 2 1 39964.31 41251.64 741.39 o -2 2 1 4390.21 4601.73 103.57 o -1 2 1 106.40 121.71 9.29 o 0 2 1 3013.33 3141.73 88.73 o 1 2 1 16.07 36.85 6.01 o 2 2 1 18771.63 19250.61 310.07 o 3 2 1 2028.79 2094.43 39.96 o 4 2 1 5.82 5.50 5.50 o 5 2 1 7300.53 7247.09 147.40 o 6 2 1 4859.25 4550.54 450.52 o 7 2 1 3324.08 3240.50 98.05 o 8 2 1 335.95 333.53 25.22 o 9 2 1 331.23 273.23 25.11 o 10 2 1 76.09 74.83 17.91 o 11 2 1 4404.87 4474.90 142.72 o 12 2 1 175.39 217.32 42.14 o -12 3 1 56.28 6.10 25.71 o -11 3 1 2338.46 2411.02 89.89 o -10 3 1 822.55 755.93 41.67 o -9 3 1 218.65 152.41 20.21 o -8 3 1 2747.37 2856.59 75.19 o -7 3 1 16821.36 16971.44 356.85 o -6 3 1 1395.14 1393.05 37.67 o -5 3 1 1541.73 1485.02 37.89 o -4 3 1 12228.70 12883.40 240.36 o -3 3 1 23128.41 23906.78 387.04 o -2 3 1 4126.84 4062.67 81.57 o -1 3 1 762.16 818.61 27.74 o 0 3 1 3151.23 3083.40 74.13 o 1 3 1 651.01 774.41 67.43 o 2 3 1 34810.00 35727.34 571.84 o 3 3 1 77.51 120.76 13.04 o 4 3 1 0.10 3.77 3.95 o 5 3 1 887.86 791.33 23.21 o 6 3 1 10459.50 10392.30 199.37 o 7 3 1 1425.58 1405.31 52.01 o 8 3 1 46.54 60.96 13.48 o 9 3 1 60.65 51.05 14.78 o 10 3 1 26.54 33.06 15.30 o 11 3 1 1772.25 1922.56 87.28 o 12 3 1 18.70 29.93 26.93 o -11 4 1 42.93 35.09 17.24 o -10 4 1 173.28 170.51 23.08 o -9 4 1 896.12 764.93 33.22 o -8 4 1 1916.72 1940.40 57.00 o -7 4 1 1704.00 1655.74 45.11 o -6 4 1 411.68 354.51 17.67 o -5 4 1 1739.32 1622.85 37.52 o -4 4 1 12530.07 13150.06 219.78 o -3 4 1 113.29 114.22 7.50 o -2 4 1 5973.25 5932.34 114.08 o -1 4 1 10482.05 10345.47 406.52 o 0 4 1 4676.14 4533.64 124.56 o 1 4 1 11523.50 10816.41 298.58 o 2 4 1 28578.59 28299.78 456.10 o 3 4 1 10511.57 10794.38 180.79 o 4 4 1 133.96 191.53 23.40 o 5 4 1 14116.41 14165.76 273.54 o 6 4 1 8280.00 8381.11 147.61 o 7 4 1 387.28 472.18 19.36 o 8 4 1 824.40 829.32 31.23 o 9 4 1 2328.30 2248.36 66.35 o 10 4 1 56.96 101.88 20.74 o 11 4 1 115.48 141.04 24.81 o -11 5 1 324.20 407.84 50.96 o -10 5 1 295.88 307.63 32.36 o -9 5 1 1267.62 1337.99 49.70 o -8 5 1 134.84 180.16 18.68 o -7 5 1 4007.54 3817.94 89.13 o -6 5 1 409.25 503.34 24.09 o -5 5 1 2966.73 3005.02 71.75 o -4 5 1 781.38 888.84 45.41 o -3 5 1 1028.18 982.44 40.47 o -2 5 1 793.67 742.38 63.37 o -1 5 1 11912.54 11179.15 309.31 o 0 5 1 1.08 21.70 15.44 o 1 5 1 11042.69 10333.48 376.03 o 2 5 1 5238.44 5206.36 108.91 o 3 5 1 10419.38 10661.97 205.85 o 4 5 1 267.12 274.81 16.99 o 5 5 1 14635.45 14757.92 281.84 o 6 5 1 1244.75 1305.12 40.37 o 7 5 1 559.79 575.55 32.35 o 8 5 1 48.97 49.37 15.30 o 9 5 1 3116.18 3006.16 140.19 o 10 5 1 17.46 18.90 15.43 o 11 5 1 248.41 250.55 44.29 o -9 6 1 495.78 703.78 70.20 o -8 6 1 1341.34 1560.13 70.61 o -7 6 1 1609.80 1681.64 72.55 o -6 6 1 617.75 517.55 34.23 o -5 6 1 986.23 1159.54 49.87 o -4 6 1 9039.57 9781.17 233.50 o -3 6 1 2134.32 2208.72 73.96 o -2 6 1 2264.62 2046.44 70.12 o -1 6 1 754.25 661.84 39.22 o 0 6 1 3845.79 3388.81 254.19 o 1 6 1 339.03 326.05 26.94 o 2 6 1 16303.47 16070.57 361.54 o 3 6 1 610.31 579.35 38.18 o 4 6 1 54.20 55.14 14.74 o 5 6 1 22.81 41.81 17.81 o 6 6 1 5796.16 6205.57 205.61 o 7 6 1 682.15 594.13 50.42 o 8 6 1 272.44 287.72 41.27 o 9 6 1 94.44 125.64 39.69 o -8 7 1 28.46 36.69 32.28 o -7 7 1 6753.33 6725.56 297.50 o -6 7 1 288.67 408.03 50.39 o -5 7 1 57.64 78.78 20.22 o -4 7 1 39.82 64.18 19.54 o -3 7 1 5446.81 5573.85 164.60 o -2 7 1 198.46 191.61 26.05 o -1 7 1 230.28 220.82 26.83 o 0 7 1 65.07 49.10 17.88 o 1 7 1 189.65 162.04 28.25 o 2 7 1 152.76 179.85 24.45 o 3 7 1 158.12 141.05 26.10 o 4 7 1 137.60 143.92 27.66 o 5 7 1 1480.10 1398.29 75.73 o 6 7 1 186.05 270.55 39.48 o 7 7 1 640.44 637.29 73.63 o 8 7 1 89.80 159.42 46.73 o -7 8 1 845.60 1019.54 96.49 o -6 8 1 325.51 343.47 62.31 o -5 8 1 311.65 397.00 47.71 o -4 8 1 2535.65 2786.56 97.68 o -3 8 1 1390.44 1378.12 76.79 o -2 8 1 732.45 698.56 46.08 o -1 8 1 442.40 391.32 30.16 o 0 8 1 866.58 859.50 42.41 o 1 8 1 841.93 805.56 56.90 o 2 8 1 5075.06 4766.77 170.49 o 3 8 1 249.00 238.61 36.64 o 4 8 1 7.65 2.17 19.13 o 5 8 1 235.45 248.24 40.03 o 6 8 1 1594.96 1833.68 110.42 o 7 8 1 329.52 358.65 81.46 o -6 9 1 4.18 -15.20 39.12 o -5 9 1 358.89 314.19 70.10 o -4 9 1 703.58 710.00 74.85 o -3 9 1 106.34 88.33 30.98 o -2 9 1 129.13 156.57 30.27 o -1 9 1 1171.54 1075.35 76.25 o 0 9 1 499.76 466.11 40.43 o 1 9 1 1315.65 1156.36 94.17 o 2 9 1 668.56 689.41 100.57 o 3 9 1 1062.48 1081.32 72.87 o 4 9 1 234.14 281.53 45.29 o 5 9 1 2266.47 2315.09 153.14 o 6 9 1 449.24 519.26 97.70 o -3 10 1 0.53 3.47 34.15 o -2 10 1 212.13 294.27 66.63 o -1 10 1 671.26 672.57 86.73 o 0 10 1 9.44 42.78 32.75 o 1 10 1 405.64 263.24 88.12 o 2 10 1 1054.38 1002.91 120.72 o -12 0 2 179.87 180.55 38.66 o -10 0 2 3835.78 3676.76 168.56 o -8 0 2 439.67 465.99 40.08 o -6 0 2 1147.21 1084.17 58.04 o -4 0 2 1039.01 1135.93 53.54 o -2 0 2 42397.26 44001.03 1302.22 o 0 0 2 22912.82 20753.21 544.30 o 2 0 2 5943.13 6716.78 244.50 o 4 0 2 67986.63 70615.03 2474.10 o 6 0 2 1724.49 1691.13 80.42 o 8 0 2 25293.17 25064.36 905.00 o 10 0 2 425.84 409.27 43.64 o 12 0 2 997.55 1013.31 78.10 o -12 1 2 318.02 279.03 32.24 o -11 1 2 2513.49 2575.24 102.77 o -10 1 2 869.81 910.23 46.22 o -9 1 2 3368.35 3542.28 122.63 o -8 1 2 1227.21 1260.26 92.77 o -7 1 2 2435.30 2410.45 97.89 o -6 1 2 729.97 754.65 32.42 o -5 1 2 49478.46 51157.06 1036.44 o -4 1 2 2548.26 2645.65 62.45 o -3 1 2 1453.21 1483.52 37.43 o -2 1 2 298.25 336.89 10.86 o -1 1 2 48896.19 47367.39 1139.78 o 0 1 2 10504.80 9253.96 403.77 o 1 1 2 32.91 -10.22 16.08 o 2 1 2 937.90 1027.51 24.66 o 3 1 2 729.01 743.49 25.36 o 4 1 2 12144.37 12580.29 321.09 o 5 1 2 2983.32 3105.18 90.11 o 6 1 2 1402.16 1295.70 47.02 o 7 1 2 10112.94 10273.71 272.42 o 8 1 2 3517.67 3358.71 104.34 o 9 1 2 6.39 3.67 10.60 o 10 1 2 395.85 319.42 28.63 o 11 1 2 2281.60 2256.29 86.54 o 12 1 2 433.62 531.83 58.93 o -12 2 2 427.72 345.05 34.73 o -11 2 2 671.46 713.58 43.16 o -10 2 2 18.45 21.04 31.20 o -9 2 2 658.05 637.54 37.50 o -8 2 2 3470.60 3507.91 108.26 o -7 2 2 554.21 574.24 26.22 o -6 2 2 16225.30 16475.16 422.09 o -5 2 2 7376.30 7575.84 146.74 o -4 2 2 13978.80 14607.12 269.36 o -3 2 2 101.87 90.61 7.07 o -2 2 2 108995.16 101076.96 1911.16 o -1 2 2 15653.46 15925.87 594.07 o 0 2 2 3817.20 3674.98 84.42 o 1 2 2 3.85 9.11 3.49 o 2 2 2 43011.04 43600.61 695.34 o 3 2 2 0.66 29.08 5.90 o 4 2 2 9987.65 10505.67 198.41 o 5 2 2 583.18 582.64 24.11 o 6 2 2 2149.64 2001.74 64.91 o 7 2 2 2337.29 2170.39 71.91 o 8 2 2 5313.97 5395.09 155.22 o 9 2 2 34.05 11.04 13.98 o 10 2 2 296.83 299.05 34.54 o 11 2 2 455.01 410.94 34.48 o 12 2 2 0.06 -17.36 20.83 o -12 3 2 131.94 148.54 36.60 o -11 3 2 1058.24 1106.88 55.66 o -10 3 2 29.97 39.16 19.14 o -9 3 2 1187.00 1185.29 51.47 o -8 3 2 664.60 634.10 28.29 o -7 3 2 1222.99 1170.68 46.46 o -6 3 2 7001.29 7213.81 142.81 o -5 3 2 18756.31 19207.85 354.81 o -4 3 2 4855.98 4769.15 96.20 o -3 3 2 83.44 80.49 7.02 o -2 3 2 31849.71 31922.81 548.69 o -1 3 2 14545.37 14427.67 342.39 o 0 3 2 181.16 174.63 11.76 o 1 3 2 52.39 54.70 5.97 o 2 3 2 24035.45 24517.64 394.94 o 3 3 2 535.12 566.72 16.01 o 4 3 2 3000.55 3095.16 58.60 o 5 3 2 860.99 920.03 24.45 o 6 3 2 3974.43 4091.52 89.06 o 7 3 2 4831.51 4963.13 116.98 o 8 3 2 791.48 777.56 31.76 o 9 3 2 81.63 62.73 15.41 o 10 3 2 1015.70 985.00 49.29 o 11 3 2 860.50 823.66 38.90 o 12 3 2 21.80 27.21 25.34 o -11 4 2 1209.94 1225.31 58.51 o -10 4 2 1373.35 1397.97 60.37 o -9 4 2 1613.74 1655.13 53.69 o -8 4 2 33.82 71.31 29.13 o -7 4 2 799.38 862.69 32.59 o -6 4 2 9.71 21.99 11.26 o -5 4 2 15650.49 15808.72 296.95 o -4 4 2 29.51 118.08 31.68 o -3 4 2 418.99 500.40 30.95 o -2 4 2 3968.76 4237.40 77.53 o -1 4 2 24076.36 24157.25 430.41 o 0 4 2 4439.10 4218.18 89.46 o 1 4 2 9.16 132.80 49.44 o 2 4 2 44.82 63.59 12.91 o 4 4 2 16244.83 16236.53 267.46 o 5 4 2 924.14 911.09 25.59 o 6 4 2 1821.64 1943.13 71.72 o 7 4 2 4649.93 4364.92 97.13 o 8 4 2 6071.13 6049.09 129.63 o 9 4 2 36.67 54.74 21.63 o 10 4 2 769.90 833.07 47.99 o 11 4 2 1000.11 1039.18 56.45 o -11 5 2 83.78 79.76 31.06 o -10 5 2 1132.55 1031.46 45.16 o -9 5 2 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