#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011203.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_2011203_Fobs loop_ _publ_author_name 'Tong, Ming-Liang' 'Zheng, Shao-Liang' 'Chen, Xiao-Ming' _publ_section_title ; Bis(\m-hexamethylenetetramine)bis(aquadibromocadmium)diaquadibromocadmium dihydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 960 _journal_page_last 962 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.600 _cell_angle_beta 89.170 _cell_angle_gamma 82.600 _cell_length_a 7.5770 _cell_length_b 8.0300 _cell_length_c 13.4640 _exptl_crystal_F_000 566.00 _reflns_d_resolution_high 0.7679 _[local]_cod_data_source_file de1139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cdhmtb in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.35 _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' 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 3264.48 3514.60 41.81 o 2 0 0 6380.23 7002.07 81.64 o 3 0 0 11814.42 12793.78 134.91 o 4 0 0 1683.58 1914.68 72.11 o 5 0 0 6657.04 6504.81 137.69 o 6 0 0 417.00 428.39 70.30 o 7 0 0 0.82 104.59 74.19 o 8 0 0 316.80 183.58 107.67 o 9 0 0 851.09 1104.25 126.84 o -9 1 0 3.72 -140.35 140.35 o -8 1 0 18.72 30.03 116.35 o -7 1 0 62.15 88.05 98.90 o -6 1 0 233.82 312.82 89.66 o -5 1 0 3189.44 2939.59 127.20 o -4 1 0 9506.20 8574.70 178.09 o -3 1 0 12473.45 12403.51 179.05 o -2 1 0 26951.70 27309.01 210.82 o -1 1 0 2429.35 2644.12 51.55 o 0 1 0 1185.99 1294.55 26.12 o 1 1 0 6541.16 6206.98 48.67 o 2 1 0 1183.95 1551.23 29.59 o 3 1 0 337.14 410.94 21.69 o 4 1 0 4328.82 4057.82 59.74 o 5 1 0 81.50 98.99 31.09 o 6 1 0 13293.77 13709.50 150.31 o 7 1 0 1855.45 1898.55 80.58 o 8 1 0 495.17 554.51 73.34 o 9 1 0 421.96 373.94 86.12 o -9 2 0 18.20 0.00 149.77 o -8 2 0 670.47 644.36 146.68 o -7 2 0 17.03 71.78 112.53 o -6 2 0 2112.41 2117.09 136.48 o -5 2 0 6280.39 6474.71 183.74 o -4 2 0 269.81 385.74 71.36 o -3 2 0 1130.60 1084.71 72.09 o -2 2 0 718.33 783.87 52.15 o -1 2 0 10882.25 10486.45 111.26 o 0 2 0 194.11 255.07 25.72 o 1 2 0 10919.87 10451.33 86.59 o 2 2 0 378.95 273.59 24.45 o 3 2 0 6265.21 6082.43 75.71 o 4 2 0 29712.41 28733.87 172.36 o 5 2 0 128.28 113.28 34.90 o 6 2 0 373.60 344.99 44.44 o 7 2 0 82.81 102.67 46.81 o 8 2 0 753.85 685.88 69.20 o 9 2 0 258.11 159.29 64.82 o -8 3 0 371.51 347.20 139.12 o -7 3 0 4897.22 5064.97 213.47 o -6 3 0 28.89 109.94 90.50 o -5 3 0 303.71 379.33 94.99 o -4 3 0 511.19 512.44 80.66 o -3 3 0 84.33 59.02 57.86 o -2 3 0 2945.67 2879.36 86.30 o -1 3 0 2769.97 2458.50 70.60 o 0 3 0 4747.95 4555.13 80.31 o 1 3 0 4625.36 4657.12 76.57 o 2 3 0 9562.52 9525.33 105.88 o 3 3 0 1872.62 2073.92 57.44 o 4 3 0 156.45 133.68 37.26 o 5 3 0 5475.78 5621.44 99.99 o 6 3 0 59.12 12.91 44.38 o 7 3 0 1198.54 1248.69 69.76 o 8 3 0 150.95 172.89 59.51 o 9 3 0 371.15 327.02 63.82 o -8 4 0 1.11 -38.07 137.94 o -7 4 0 938.26 929.02 140.71 o -6 4 0 53.87 72.87 106.50 o -5 4 0 610.27 656.89 97.96 o -4 4 0 1861.71 2302.92 119.14 o -3 4 0 1202.99 1265.38 90.77 o -2 4 0 383.33 441.90 57.81 o -1 4 0 13554.79 13138.61 166.95 o 0 4 0 3390.68 3441.73 87.23 o 1 4 0 5428.30 5672.43 100.40 o 2 4 0 425.17 412.15 45.88 o 3 4 0 636.60 628.73 47.00 o 4 4 0 180.51 154.12 44.08 o 5 4 0 1787.72 1529.96 75.42 o 6 4 0 1313.71 1399.42 74.30 o 7 4 0 659.67 673.23 72.78 o 8 4 0 3385.17 3743.53 121.44 o 9 4 0 3.54 -68.10 68.10 o -7 5 0 47.01 113.52 121.74 o -6 5 0 755.94 1070.47 127.66 o -5 5 0 24.28 98.39 94.13 o -4 5 0 2443.80 2626.53 132.78 o -3 5 0 18035.05 17990.63 265.78 o -2 5 0 56.35 38.37 61.67 o -1 5 0 1266.49 1286.12 79.36 o 0 5 0 20.21 73.62 51.00 o 1 5 0 458.70 507.29 58.55 o 2 5 0 1388.16 1382.99 70.16 o 3 5 0 2618.04 2699.26 90.69 o 4 5 0 1536.10 1439.38 75.44 o 5 5 0 3159.58 3352.68 103.28 o 6 5 0 1685.08 1832.83 91.85 o 7 5 0 301.99 406.80 77.96 o 8 5 0 28.78 50.51 78.98 o 9 5 0 529.61 353.23 85.21 o -7 6 0 1303.49 1215.52 159.74 o -6 6 0 2635.65 2806.39 177.89 o -5 6 0 1429.20 1354.80 141.33 o -4 6 0 338.13 271.02 106.07 o -3 6 0 1202.45 1321.10 114.60 o -2 6 0 3037.56 2871.99 126.23 o -1 6 0 75.95 120.21 64.60 o 0 6 0 170.75 286.30 66.06 o 1 6 0 455.81 385.18 71.95 o 2 6 0 269.54 337.99 63.93 o 3 6 0 10012.30 9814.55 178.51 o 4 6 0 360.93 386.65 69.36 o 5 6 0 500.59 328.06 78.73 o 6 6 0 37.26 62.15 65.11 o 7 6 0 720.19 607.29 91.21 o 8 6 0 6.98 39.27 90.70 o -6 7 0 211.40 331.22 124.09 o -5 7 0 175.63 210.43 118.46 o -4 7 0 876.06 732.04 129.15 o -3 7 0 313.67 305.97 103.11 o -2 7 0 2784.47 2313.94 130.96 o -1 7 0 1169.05 1064.52 101.13 o 0 7 0 5733.38 5790.05 167.77 o 1 7 0 10585.38 10601.53 211.30 o 2 7 0 1433.89 1428.87 104.22 o 3 7 0 466.98 512.02 78.13 o 4 7 0 1250.06 1176.00 97.75 o 5 7 0 740.97 610.59 89.95 o 6 7 0 1.08 85.76 83.64 o 7 7 0 975.04 989.09 118.11 o -5 8 0 7.24 -40.00 132.85 o -4 8 0 108.48 148.34 124.94 o -3 8 0 2743.28 2592.38 164.92 o -2 8 0 1481.59 1366.71 128.81 o -1 8 0 118.01 167.86 91.36 o 0 8 0 2.79 -92.30 92.30 o 1 8 0 47.15 -19.62 91.38 o 2 8 0 2519.46 2570.73 139.84 o 3 8 0 88.17 22.44 88.53 o 4 8 0 917.56 884.92 112.75 o 5 8 0 37.51 31.72 92.89 o 6 8 0 886.68 703.91 122.27 o 7 8 0 2097.00 2200.35 156.98 o -3 9 0 0.48 32.08 119.85 o -2 9 0 439.94 366.92 118.68 o -1 9 0 100.76 147.36 106.24 o 0 9 0 194.39 85.03 119.41 o 1 9 0 374.72 662.90 122.03 o 2 9 0 828.25 913.07 122.52 o 3 9 0 1356.56 1190.61 131.79 o 4 9 0 1377.66 1291.62 133.43 o 5 9 0 925.48 711.51 132.45 o 0 10 0 114.12 249.49 122.96 o 1 10 0 786.06 681.26 144.06 o 2 10 0 959.45 1063.43 142.85 o 3 10 0 78.91 185.73 121.75 o -1 -10 1 167.74 269.69 127.32 o -5 -9 1 48.89 81.00 113.40 o -4 -9 1 108.43 69.20 100.80 o -3 -9 1 10.84 -56.13 106.37 o -2 -9 1 2871.73 2949.42 160.47 o -1 -9 1 693.76 824.40 122.04 o 0 -9 1 0.98 134.54 107.20 o 1 -9 1 4.70 13.92 104.21 o 2 -9 1 241.30 154.16 119.18 o 3 -9 1 778.27 501.13 145.67 o -6 -8 1 1.24 -100.50 100.50 o -5 -8 1 214.70 270.90 89.25 o -4 -8 1 2129.51 2067.01 127.30 o -3 -8 1 1543.68 1741.42 119.38 o -2 -8 1 122.97 359.63 88.71 o -1 -8 1 1000.44 1021.85 111.36 o 0 -8 1 6.91 -93.30 93.30 o 1 -8 1 23.18 -98.17 98.17 o 2 -8 1 431.50 512.16 110.50 o 3 -8 1 0.14 91.69 108.56 o 4 -8 1 2053.43 1747.86 161.98 o -7 -7 1 1558.24 1474.74 119.94 o -6 -7 1 1836.22 1856.08 109.60 o -5 -7 1 1507.06 1534.40 102.03 o -4 -7 1 1206.26 1049.57 93.00 o -3 -7 1 137.83 40.72 72.44 o -2 -7 1 403.83 445.00 78.76 o -1 -7 1 13.75 48.63 72.34 o 0 -7 1 5.83 57.08 74.16 o 1 -7 1 1.86 13.43 78.48 o 2 -7 1 2425.28 2502.29 129.08 o 3 -7 1 222.45 100.86 102.70 o 4 -7 1 45.92 123.87 112.01 o 5 -7 1 1768.03 1724.46 157.45 o 6 -7 1 112.12 161.02 131.95 o -8 -6 1 426.00 392.89 96.43 o -7 -6 1 23.31 -78.54 78.54 o -6 -6 1 35.04 -2.68 68.51 o -5 -6 1 639.67 653.38 72.26 o -4 -6 1 1391.40 1275.32 84.73 o -3 -6 1 2097.64 1948.84 89.81 o -2 -6 1 172.79 274.22 59.10 o -1 -6 1 1634.59 1476.49 87.06 o 0 -6 1 3118.98 3202.27 108.60 o 1 -6 1 5960.10 6008.70 147.45 o 2 -6 1 13.46 -12.28 69.29 o 3 -6 1 1285.08 1254.23 103.82 o 4 -6 1 106.00 83.93 98.40 o 5 -6 1 94.81 336.96 101.96 o 6 -6 1 73.23 111.65 118.83 o 7 -6 1 0.02 -99.30 129.89 o -9 -5 1 199.73 145.72 75.43 o -8 -5 1 411.32 430.29 83.32 o -7 -5 1 316.54 312.33 72.86 o -6 -5 1 151.26 271.07 58.28 o -5 -5 1 2166.59 2071.64 84.49 o -4 -5 1 562.83 547.76 56.01 o -3 -5 1 13035.06 12008.31 157.97 o -2 -5 1 5655.69 5371.75 110.32 o -1 -5 1 5788.13 5587.02 112.22 o 0 -5 1 1997.91 2079.17 81.05 o 1 -5 1 486.09 552.61 60.82 o 2 -5 1 1740.81 1889.97 90.51 o 3 -5 1 534.14 470.56 77.80 o 4 -5 1 3.89 128.05 83.08 o 5 -5 1 15.34 -55.27 97.10 o 6 -5 1 1534.76 1523.13 144.84 o 7 -5 1 563.63 544.98 125.84 o -9 -4 1 15.12 -28.04 65.48 o -8 -4 1 1026.37 1149.24 85.33 o -7 -4 1 8.66 -12.46 58.25 o -6 -4 1 1856.50 1849.61 78.27 o -5 -4 1 13806.77 13978.74 162.54 o -4 -4 1 149.77 137.99 42.11 o -3 -4 1 707.05 733.62 46.14 o -2 -4 1 1574.02 1524.44 54.83 o -1 -4 1 3523.69 3532.21 78.17 o 0 -4 1 5108.48 4979.73 92.13 o 1 -4 1 14048.68 13067.21 155.57 o 2 -4 1 879.71 862.83 63.66 o 3 -4 1 4824.23 4794.18 127.38 o 4 -4 1 7537.91 7547.66 177.37 o 5 -4 1 3090.99 3329.17 146.00 o 6 -4 1 739.71 910.33 115.35 o 7 -4 1 577.38 555.37 133.73 o 8 -4 1 177.58 43.51 130.01 o -9 -3 1 259.63 207.10 64.17 o -8 -3 1 1111.76 1179.46 76.17 o -7 -3 1 1420.24 1364.52 71.59 o -6 -3 1 1160.15 1121.44 59.31 o -5 -3 1 448.82 480.08 45.13 o -4 -3 1 9428.57 9346.16 110.98 o -3 -3 1 301.88 233.20 33.90 o -2 -3 1 2166.04 2058.44 51.60 o -1 -3 1 10151.97 9643.33 97.15 o 0 -3 1 2296.46 2394.06 53.95 o 1 -3 1 41516.87 36240.29 214.45 o 2 -3 1 1565.33 1535.77 62.64 o 3 -3 1 49.63 129.32 44.50 o 4 -3 1 49.10 -56.10 60.65 o 5 -3 1 2986.00 3244.12 135.77 o 6 -3 1 2098.71 2046.14 133.34 o 7 -3 1 562.76 597.66 124.58 o 8 -3 1 190.49 348.01 123.84 o -9 -2 1 331.90 350.12 68.37 o -8 -2 1 687.91 772.12 66.48 o -7 -2 1 111.05 129.11 45.43 o -6 -2 1 1521.39 1459.13 56.23 o -5 -2 1 47.49 14.40 31.26 o -4 -2 1 5160.58 5059.06 73.01 o -3 -2 1 3668.28 3922.21 58.89 o -2 -2 1 5429.90 5878.94 63.57 o -1 -2 1 17893.92 17295.40 100.07 o 0 -2 1 326.18 378.66 22.52 o 1 -2 1 166.02 223.63 24.77 o 2 -2 1 25454.34 22859.35 170.23 o 3 -2 1 4559.25 4563.33 100.16 o 4 -2 1 46.37 81.22 53.45 o 5 -2 1 10066.28 10118.61 205.37 o 6 -2 1 244.24 371.84 89.41 o 7 -2 1 4741.28 4601.04 202.22 o 8 -2 1 1244.27 1355.32 164.72 o 9 -2 1 425.77 625.49 158.10 o -9 -1 1 92.77 22.18 74.69 o -8 -1 1 106.29 99.23 64.03 o -7 -1 1 286.18 275.47 54.96 o -6 -1 1 2358.33 2343.08 70.90 o -5 -1 1 1416.98 1573.28 50.25 o -4 -1 1 4194.37 3836.28 58.62 o -3 -1 1 5306.43 4974.60 54.38 o -2 -1 1 9715.03 8971.84 60.26 o -1 -1 1 2087.17 2287.23 27.78 o 0 -1 1 22957.14 22697.18 80.75 o 1 -1 1 3644.40 3291.51 40.82 o 2 -1 1 5689.01 5950.12 75.15 o 3 -1 1 494.13 523.54 42.81 o 4 -1 1 1036.91 1026.80 75.45 o 5 -1 1 16597.96 16605.98 259.99 o 6 -1 1 17.24 44.89 87.79 o 7 -1 1 21.86 104.51 106.54 o 8 -1 1 392.96 295.69 143.76 o 9 -1 1 882.15 813.50 174.23 o -9 0 1 73.41 36.27 101.48 o -8 0 1 607.04 509.80 86.70 o -7 0 1 323.62 296.43 68.34 o -6 0 1 12802.14 12463.45 167.68 o -5 0 1 4290.51 4581.40 92.47 o -4 0 1 1615.26 1583.13 51.50 o -3 0 1 2860.98 3041.59 51.69 o -2 0 1 1256.86 1586.50 30.03 o -1 0 1 13420.48 12974.32 54.20 o 0 0 1 4896.28 5051.55 39.47 o 1 0 1 54.88 36.89 7.80 o 2 0 1 1033.98 1228.31 31.35 o 3 0 1 8316.08 7758.97 113.85 o 4 0 1 1044.46 1153.64 80.65 o 5 0 1 1041.87 1049.68 102.10 o 6 0 1 8867.19 7257.83 212.20 o 7 0 1 40.58 137.33 94.92 o 8 0 1 119.75 188.52 107.63 o 9 0 1 748.43 749.74 144.95 o -9 1 1 849.96 772.31 135.02 o -8 1 1 4456.10 4383.05 179.53 o -7 1 1 8.46 -52.90 85.15 o -6 1 1 307.41 299.11 82.31 o -5 1 1 3815.88 3795.86 125.02 o -4 1 1 1465.20 1495.52 78.45 o -3 1 1 377.17 317.09 46.98 o -2 1 1 17225.87 14638.42 145.60 o -1 1 1 2471.04 2235.39 50.82 o 0 1 1 34234.79 24007.31 137.82 o 1 1 1 2504.85 2210.38 53.22 o 2 1 1 13712.88 12946.34 142.92 o 3 1 1 607.39 555.28 31.47 o 4 1 1 6328.09 6114.48 70.83 o 5 1 1 171.16 238.55 37.07 o 6 1 1 304.87 253.86 51.77 o 7 1 1 19.07 150.24 57.55 o 8 1 1 5.80 56.36 75.03 o 9 1 1 1063.05 937.67 115.99 o -9 2 1 10.73 116.93 142.66 o -8 2 1 24.22 -5.93 121.52 o -7 2 1 3720.56 4195.47 185.94 o -6 2 1 117.07 147.41 96.19 o -5 2 1 2833.17 3120.14 140.56 o -4 2 1 3010.79 3217.90 121.35 o -3 2 1 1913.49 1999.81 93.20 o -2 2 1 54561.13 48083.26 320.68 o -1 2 1 1317.83 1423.63 59.00 o 0 2 1 1330.63 1439.41 53.19 o 1 2 1 59.55 81.19 35.06 o 2 2 1 6308.09 5939.91 92.31 o 3 2 1 4631.29 4394.92 81.70 o 4 2 1 6854.31 6322.78 97.04 o 5 2 1 93.39 131.94 36.05 o 6 2 1 153.08 178.45 43.25 o 7 2 1 2185.61 2148.28 73.96 o 8 2 1 837.36 833.18 66.85 o 9 2 1 61.70 40.52 66.16 o -9 3 1 107.12 -144.64 166.80 o -8 3 1 134.02 -94.60 134.80 o -7 3 1 2199.75 2564.33 165.15 o -6 3 1 3184.05 3029.03 158.18 o -5 3 1 3840.45 4199.25 161.63 o -4 3 1 4584.86 4765.55 151.56 o -3 3 1 271.55 222.04 67.08 o -2 3 1 268.16 161.06 57.15 o -1 3 1 23140.41 23058.95 214.01 o 0 3 1 496.78 526.02 47.93 o 1 3 1 989.91 970.51 53.37 o 2 3 1 18229.18 16398.49 164.28 o 3 3 1 1824.38 2131.13 67.47 o 4 3 1 17967.00 17042.68 176.54 o 5 3 1 1636.28 1567.23 70.45 o 6 3 1 295.21 311.02 54.97 o 7 3 1 10.72 78.48 53.73 o 8 3 1 2364.99 2179.51 96.74 o 9 3 1 140.17 264.49 58.28 o -8 4 1 653.76 776.76 144.81 o -7 4 1 403.16 398.15 128.96 o -6 4 1 188.85 5.22 108.98 o -5 4 1 2420.14 2387.29 138.45 o -4 4 1 772.63 826.61 99.12 o -3 4 1 7363.53 7404.90 169.48 o -2 4 1 2718.74 2496.70 99.84 o -1 4 1 10807.64 10637.11 163.45 o 0 4 1 537.51 661.20 56.29 o 1 4 1 9384.53 9720.76 144.99 o 2 4 1 21397.77 20482.16 206.23 o 3 4 1 1060.75 1167.04 65.12 o 4 4 1 50.24 21.98 48.89 o 5 4 1 4048.18 3851.85 108.11 o 6 4 1 1528.78 1812.42 85.29 o 7 4 1 109.49 148.63 63.95 o 8 4 1 1693.81 1738.38 106.27 o 9 4 1 23.74 -73.15 73.15 o -7 5 1 411.85 421.73 139.01 o -6 5 1 30.03 -5.37 111.59 o -5 5 1 17.92 -9.42 94.73 o -4 5 1 14.42 117.80 82.86 o -3 5 1 1133.43 1004.75 105.50 o -2 5 1 6810.05 6508.28 161.80 o -1 5 1 1195.97 1416.22 84.97 o 0 5 1 1208.54 1289.64 81.12 o 1 5 1 48.35 42.34 50.80 o 2 5 1 2356.64 2654.83 95.92 o 3 5 1 16308.20 16882.94 212.41 o 4 5 1 100.10 85.06 56.57 o 5 5 1 1921.60 1837.57 94.18 o 6 5 1 1210.10 1002.21 89.56 o 7 5 1 599.30 560.24 91.81 o 8 5 1 2595.16 2847.59 128.31 o 9 5 1 12.74 -41.55 81.78 o -7 6 1 11.46 52.51 125.74 o -6 6 1 174.74 316.08 121.15 o -5 6 1 297.47 375.57 118.14 o -4 6 1 614.46 482.21 111.89 o -3 6 1 752.91 833.34 101.56 o -2 6 1 192.39 80.61 84.12 o -1 6 1 5108.12 5251.10 145.50 o 0 6 1 3105.01 3447.58 123.20 o 1 6 1 1326.49 1418.46 89.33 o 2 6 1 1475.20 1523.20 94.38 o 3 6 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