#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200787.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_2200787_Fobs loop_ _publ_author_name 'Willett, Roger D.' 'Twamley, Brendan' _publ_section_title ; Diethylammonium heptabromidedicadmium(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m573 _journal_page_last m575 _journal_volume 57 _journal_year 2001 _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 15.5665 _cell_length_b 15.5665 _cell_length_c 6.7777 _exptl_crystal_F_000 934.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file wn6067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt261 in P-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 456.76 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -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 2 0 77296.28 81772.88 833.81 o 0 2 0 79.45 178.24 16.93 o -2 3 0 654.60 618.23 22.33 o -1 3 0 19919.45 19646.14 223.92 o 0 3 0 14524.09 14636.34 120.59 o -3 4 0 5586.14 5765.98 71.79 o -2 4 0 14035.20 14902.79 120.16 o -1 4 0 26552.31 26289.96 248.29 o 0 4 0 704.13 639.05 33.45 o -4 5 0 26040.28 24337.55 358.78 o -3 5 0 2373.58 2556.90 74.16 o -2 5 0 3999.45 4094.97 80.52 o -1 5 0 4866.03 4930.66 91.80 o 0 5 0 5286.54 5469.46 123.53 o -5 6 0 2115.71 1994.46 59.07 o -4 6 0 317.21 325.35 38.05 o -3 6 0 70455.27 64701.59 638.03 o -2 6 0 1324.62 1201.55 45.58 o -1 6 0 135.31 84.90 32.97 o 0 6 0 17798.56 18022.37 202.04 o -6 7 0 1847.16 1639.14 56.33 o -5 7 0 98776.76 97636.45 813.96 o -4 7 0 1727.61 1586.34 51.42 o -3 7 0 4177.12 3788.42 95.94 o -2 7 0 24556.36 25712.61 287.59 o -1 7 0 10469.95 9696.18 112.35 o 0 7 0 3602.82 3968.53 91.80 o -7 8 0 8848.49 8850.63 147.17 o -6 8 0 90.18 44.52 45.23 o -5 8 0 3467.05 3277.48 125.99 o -4 8 0 87857.45 85861.03 739.38 o -3 8 0 17889.37 18820.89 181.63 o -2 8 0 1616.22 1687.46 76.02 o -1 8 0 4731.58 4656.67 146.08 o 0 8 0 944.93 948.23 73.54 o -8 9 0 349.74 306.87 55.37 o -7 9 0 191.51 115.00 50.02 o -6 9 0 30182.26 29988.23 528.77 o -5 9 0 5804.35 5230.24 147.04 o -4 9 0 12539.05 11757.71 158.40 o -3 9 0 16103.42 16275.49 274.26 o -2 9 0 1670.82 1652.80 61.64 o -1 9 0 1311.86 1462.30 91.47 o 0 9 0 2256.43 2300.33 78.61 o -9 10 0 1740.47 1612.72 79.83 o -8 10 0 1738.95 1680.78 91.50 o -7 10 0 150.96 244.60 61.39 o -6 10 0 3210.91 3014.27 90.06 o -5 10 0 11409.61 11606.50 200.61 o -4 10 0 293.07 185.58 59.27 o -3 10 0 12.67 4.50 55.96 o -2 10 0 7573.13 7096.07 156.20 o -1 10 0 1270.22 1225.23 78.80 o 0 10 0 1012.34 1034.20 77.54 o -10 11 0 6979.50 6745.06 199.78 o -9 11 0 1529.10 1373.15 83.29 o -8 11 0 1434.84 1417.70 88.77 o -7 11 0 2466.92 2477.05 100.08 o -6 11 0 1050.62 962.72 96.83 o -5 11 0 1806.72 1611.86 88.06 o -4 11 0 5078.26 5003.19 116.64 o -3 11 0 2319.78 2214.09 127.69 o -2 11 0 855.53 562.50 75.14 o -1 11 0 15387.77 15599.03 312.27 o 0 11 0 1085.84 1169.55 96.91 o -11 12 0 935.28 830.10 93.70 o -10 12 0 92.66 -1.16 68.68 o -9 12 0 2754.95 2421.64 108.24 o -8 12 0 985.11 1044.46 77.03 o -7 12 0 219.34 222.12 65.91 o -6 12 0 1420.88 1303.41 92.19 o -5 12 0 2025.34 1830.26 92.95 o -4 12 0 1175.44 1094.72 79.45 o -3 12 0 9742.74 9748.66 156.95 o -2 12 0 16.06 -2.98 74.07 o -1 12 0 866.46 896.01 95.72 o 0 12 0 11015.57 11581.15 210.20 o -12 13 0 5014.60 4747.47 157.69 o -11 13 0 6155.85 6371.99 192.04 o -10 13 0 204.32 180.67 73.51 o -9 13 0 1347.12 1429.71 91.67 o -8 13 0 3978.35 3875.53 112.63 o -7 13 0 433.53 457.21 90.95 o -6 13 0 319.15 220.72 70.83 o -5 13 0 2973.42 3095.38 107.50 o -4 13 0 497.02 490.86 80.99 o -3 13 0 403.20 308.17 81.58 o -2 13 0 7986.22 8420.68 231.17 o -1 13 0 3214.79 3047.78 123.32 o 0 13 0 731.87 545.16 96.75 o -13 14 0 2199.54 2390.53 142.13 o -12 14 0 11.60 25.96 86.33 o -11 14 0 41.18 -16.73 82.00 o -10 14 0 6110.81 6213.61 149.77 o -9 14 0 510.85 481.25 73.62 o -8 14 0 172.48 143.89 75.02 o -7 14 0 4020.93 4134.95 131.39 o -6 14 0 1183.29 1068.21 87.04 o -5 14 0 324.71 281.44 75.52 o -4 14 0 1629.80 1608.46 97.99 o -3 14 0 18.53 -24.68 79.81 o -2 14 0 457.23 342.26 91.98 o -1 14 0 1889.93 2014.26 117.76 o 0 14 0 436.99 361.11 108.99 o -14 15 0 1.07 44.12 102.21 o -13 15 0 3.03 -17.88 92.75 o -12 15 0 975.67 945.32 128.65 o -11 15 0 281.15 285.68 91.59 o -10 15 0 174.73 183.66 81.28 o -9 15 0 6149.93 6625.95 211.18 o -8 15 0 2022.51 2025.99 97.03 o -7 15 0 133.62 -63.71 81.73 o -6 15 0 1959.62 2116.85 102.06 o -5 15 0 205.76 168.23 78.28 o -4 15 0 30.36 11.13 82.28 o -3 15 0 325.76 343.33 105.00 o -2 15 0 40.68 -56.49 101.80 o -1 15 0 24.63 34.43 103.49 o 0 15 0 761.75 875.22 127.64 o -15 16 0 313.22 379.61 129.11 o -14 16 0 336.38 476.88 117.82 o -13 16 0 0.64 13.88 104.47 o -12 16 0 266.38 214.36 103.99 o -11 16 0 792.68 631.43 133.40 o -10 16 0 106.29 66.06 96.59 o -9 16 0 883.07 1050.86 113.57 o -8 16 0 4409.28 4381.45 141.28 o -7 16 0 1756.22 1648.96 105.02 o -6 16 0 128.26 153.60 86.22 o -5 16 0 491.91 586.52 95.95 o -4 16 0 580.57 489.20 103.80 o -3 16 0 45.77 -94.21 96.74 o -2 16 0 487.92 425.67 108.87 o -1 16 0 326.55 314.63 109.80 o 0 16 0 202.88 380.09 129.66 o -14 17 0 287.00 375.19 153.92 o -13 17 0 101.74 82.52 129.36 o -12 17 0 0.21 22.99 124.54 o -11 17 0 82.12 40.43 112.71 o -10 17 0 1421.74 1544.34 123.49 o -9 17 0 439.28 450.28 104.88 o -8 17 0 1066.75 909.48 106.43 o -7 17 0 2064.36 2130.29 124.54 o -6 17 0 65.91 73.73 98.51 o -5 17 0 4.50 80.65 105.83 o -4 17 0 342.58 528.54 111.32 o -3 17 0 151.14 193.59 114.05 o -12 18 0 134.21 84.38 151.98 o -11 18 0 13.32 -14.00 117.43 o -10 18 0 493.43 662.21 122.62 o -9 18 0 1476.05 1779.37 234.87 o -8 18 0 0.63 -32.02 105.06 o -7 18 0 10.22 -7.18 109.80 o -6 18 0 815.10 898.15 128.88 o 0 0 1 2985.13 3306.57 56.22 o -1 1 1 3245.57 3841.52 39.52 o 0 1 1 12407.74 13272.55 111.83 o 1 1 1 2859.69 2914.36 43.52 o -3 2 1 713.32 914.87 25.67 o -2 2 1 1499.26 1575.64 33.87 o -1 2 1 2924.91 3200.31 41.11 o 0 2 1 301.11 416.01 24.30 o 1 2 1 4057.89 3810.94 42.91 o 2 2 1 1188.07 1687.91 49.84 o -5 3 1 1922.73 2136.12 53.84 o -4 3 1 58762.55 62519.93 688.75 o -3 3 1 5186.46 4944.64 82.17 o -2 3 1 226.59 254.37 21.69 o -1 3 1 6363.25 6100.50 82.45 o 0 3 1 798.05 1000.59 28.90 o 1 3 1 32712.18 33423.75 256.86 o 2 3 1 5448.40 5431.62 71.36 o 3 3 1 1039.59 1004.18 42.53 o -7 4 1 33.76 58.33 37.10 o -6 4 1 330.47 360.55 29.40 o -5 4 1 3416.50 3270.37 53.90 o -4 4 1 11903.63 12446.48 100.81 o -3 4 1 18267.18 19060.20 255.53 o -2 4 1 16470.63 16842.94 133.02 o -1 4 1 84782.11 87397.34 567.01 o 0 4 1 24448.95 24438.72 199.73 o 1 4 1 410.16 788.82 49.74 o 2 4 1 639.72 626.64 44.49 o 3 4 1 12974.87 12508.31 147.80 o 4 4 1 3253.56 2993.89 80.51 o -9 5 1 228.25 206.22 48.38 o -8 5 1 1655.83 1567.00 58.37 o -7 5 1 7168.91 7014.13 103.42 o -6 5 1 893.10 908.57 36.21 o -5 5 1 5777.83 5973.32 68.70 o -4 5 1 11475.37 11702.16 109.60 o -3 5 1 732.41 918.89 32.27 o -2 5 1 7854.68 7649.52 93.25 o -1 5 1 920.97 974.77 46.10 o 0 5 1 13647.25 13046.06 116.89 o 1 5 1 14770.17 14455.09 187.24 o 2 5 1 710.53 671.20 46.50 o 3 5 1 4214.36 4043.18 86.46 o 4 5 1 536.44 614.36 59.27 o 5 5 1 991.70 1009.14 72.46 o -11 6 1 539.02 479.65 66.50 o -10 6 1 606.17 740.11 64.72 o -9 6 1 3998.93 3846.32 122.74 o -8 6 1 14668.44 13830.27 138.48 o -7 6 1 2447.04 2632.34 54.84 o -6 6 1 7080.57 7137.82 87.83 o -5 6 1 7204.65 7619.44 114.08 o -4 6 1 4394.62 4391.85 76.41 o -3 6 1 2460.15 2261.43 52.34 o -2 6 1 2743.28 2682.04 63.57 o -1 6 1 5256.48 5127.47 72.01 o 0 6 1 152.73 338.72 43.18 o 1 6 1 6338.73 6148.60 143.53 o 2 6 1 2303.58 2255.57 64.43 o 3 6 1 1184.75 1082.28 68.16 o 4 6 1 1162.91 1142.12 79.13 o 5 6 1 372.14 336.12 72.81 o 6 6 1 136.27 241.83 67.68 o -13 7 1 101.39 242.82 73.39 o -12 7 1 1845.15 1817.72 84.90 o -11 7 1 1263.22 1377.62 76.10 o -10 7 1 13.26 3.75 49.18 o -9 7 1 1786.85 1826.49 61.87 o -8 7 1 409.98 398.36 44.06 o -7 7 1 12427.78 11841.72 126.25 o -6 7 1 12685.81 12409.71 121.77 o -5 7 1 2021.46 2156.23 56.18 o -4 7 1 5952.35 6142.78 93.43 o -3 7 1 845.60 950.52 45.15 o -2 7 1 234.72 368.02 37.82 o -1 7 1 180.48 271.93 41.81 o 0 7 1 6498.29 6024.18 93.06 o 1 7 1 8108.21 7481.40 130.90 o 2 7 1 8.45 -3.02 47.30 o 3 7 1 64.46 131.74 61.75 o 4 7 1 1424.45 1375.22 82.94 o 5 7 1 1521.16 1532.28 85.13 o 6 7 1 1591.13 1592.70 91.01 o 7 7 1 948.29 980.95 86.44 o -15 8 1 370.16 352.73 89.97 o -14 8 1 6.07 88.84 76.65 o -13 8 1 4554.66 4665.91 114.64 o -12 8 1 5395.99 5428.03 114.23 o -11 8 1 38.83 46.99 60.25 o -10 8 1 388.42 427.13 55.09 o -9 8 1 7824.31 7455.01 109.67 o -8 8 1 8901.11 8906.16 108.01 o -7 8 1 1071.32 1267.38 48.07 o -6 8 1 298.21 404.82 46.75 o -5 8 1 9278.80 9489.53 138.23 o -4 8 1 31.55 108.17 41.16 o -3 8 1 81.61 85.48 41.57 o -2 8 1 8246.45 8074.65 91.83 o -1 8 1 1758.77 1669.24 66.43 o 0 8 1 4327.91 4209.00 91.90 o 1 8 1 1017.18 1006.87 76.31 o 2 8 1 7166.01 6973.78 153.89 o 3 8 1 5735.33 5441.68 118.10 o 4 8 1 5210.28 5039.50 118.64 o 5 8 1 280.42 213.68 74.83 o 6 8 1 35.17 62.80 77.80 o 7 8 1 402.78 475.72 85.35 o 8 8 1 373.37 212.75 94.77 o -17 9 1 4.97 -75.00 103.56 o -16 9 1 117.96 36.46 97.29 o -15 9 1 1167.85 1162.15 93.42 o -14 9 1 0.52 31.19 74.82 o -13 9 1 8.85 71.82 69.50 o -12 9 1 3794.21 3775.08 138.02 o -11 9 1 3873.76 4281.40 100.13 o -10 9 1 2535.53 2538.81 82.71 o -9 9 1 4161.17 4366.62 86.05 o -8 9 1 3226.17 3398.16 81.45 o -7 9 1 919.06 961.37 54.50 o -6 9 1 447.43 423.74 50.99 o -5 9 1 36.14 -10.81 44.47 o -4 9 1 169.44 168.67 44.14 o -3 9 1 32.29 129.40 42.48 o -2 9 1 158.16 376.82 51.04 o -1 9 1 4054.53 3837.69 113.39 o 0 9 1 12644.33 12138.66 160.98 o 1 9 1 1128.15 1192.63 74.57 o 2 9 1 1406.11 1598.39 83.97 o 3 9 1 658.22 816.34 76.94 o 4 9 1 244.86 196.87 74.61 o 5 9 1 2895.99 2931.77 194.09 o 6 9 1 286.96 206.10 85.67 o 7 9 1 2.23 13.88 89.38 o 8 9 1 6.46 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112.95 83.35 86.89 o -13 11 1 478.67 583.37 86.85 o -12 11 1 52.92 107.94 85.48 o -11 11 1 266.59 389.87 83.24 o -10 11 1 44.93 156.65 70.67 o -9 11 1 264.10 330.30 71.69 o -8 11 1 3031.70 3284.47 94.00 o -7 11 1 6492.90 6290.90 271.14 o -6 11 1 1677.90 1686.33 77.81 o -5 11 1 2142.20 1983.53 80.32 o -4 11 1 75.16 89.76 57.32 o -3 11 1 241.19 269.30 61.86 o -2 11 1 6869.67 6849.58 131.30 o -1 11 1 554.57 541.01 71.92 o 0 11 1 1.12 65.56 70.84 o 1 11 1 97.55 82.38 71.82 o 2 11 1 24.18 95.87 81.26 o 3 11 1 461.93 573.71 93.69 o 4 11 1 5.32 106.86 96.73 o 5 11 1 1162.68 978.54 118.68 o 6 11 1 51.83 110.11 111.75 o 7 11 1 14.45 80.23 121.39 o -18 12 1 1.20 284.24 156.34 o -17 12 1 185.90 169.45 132.06 o -16 12 1 410.51 462.10 148.18 o -15 12 1 720.51 838.23 115.83 o -14 12 1 331.55 322.54 100.57 o -13 12 1 198.61 169.64 91.92 o -12 12 1 1496.92 1511.06 108.06 o -11 12 1 47.12 -32.06 82.34 o -10 12 1 53.77 4.08 72.56 o -9 12 1 3951.62 4258.22 127.75 o -8 12 1 2746.94 2890.16 96.74 o -7 12 1 361.81 301.75 69.50 o -6 12 1 2615.80 2653.16 101.47 o -5 12 1 3836.00 3620.35 162.07 o -4 12 1 8458.08 8791.92 137.75 o -3 12 1 680.54 798.50 79.21 o -2 12 1 177.38 205.80 69.26 o -1 12 1 506.34 514.24 83.29 o 0 12 1 111.18 131.11 87.85 o 1 12 1 2.31 130.33 84.13 o 2 12 1 133.76 148.69 98.75 o 3 12 1 785.81 768.67 110.52 o 4 12 1 358.04 432.43 110.54 o 5 12 1 271.48 278.30 125.72 o 6 12 1 77.30 57.85 122.93 o -17 13 1 340.86 413.79 138.01 o -16 13 1 266.40 364.46 165.76 o -15 13 1 44.39 75.11 105.43 o -14 13 1 101.68 158.68 103.46 o -13 13 1 730.28 572.08 101.06 o -12 13 1 201.99 332.59 93.38 o -11 13 1 1095.51 1128.27 116.83 o -10 13 1 1129.98 1073.34 93.02 o -9 13 1 4.33 26.96 73.25 o -8 13 1 2490.77 2095.05 100.83 o -7 13 1 603.12 641.94 82.96 o -6 13 1 778.51 826.50 106.94 o -5 13 1 1268.30 1128.08 91.03 o -4 13 1 276.97 294.34 79.05 o -3 13 1 2509.19 2284.58 101.30 o -2 13 1 26.51 16.07 78.51 o -1 13 1 2.37 -54.99 85.80 o 0 13 1 237.36 266.93 90.65 o 1 13 1 10.07 -137.82 97.69 o 2 13 1 70.04 103.59 125.79 o 3 13 1 141.13 202.42 109.15 o 4 13 1 1286.19 1033.71 133.35 o -17 14 1 142.47 87.05 148.57 o -16 14 1 6.69 -23.99 129.82 o -15 14 1 2.05 39.43 113.00 o -14 14 1 14.23 -49.03 99.69 o -13 14 1 628.85 608.17 111.22 o -12 14 1 505.92 380.90 98.66 o -11 14 1 1187.37 1418.01 110.57 o -10 14 1 620.51 758.53 121.20 o -9 14 1 1644.77 1733.18 121.03 o -8 14 1 71.67 192.76 83.78 o -7 14 1 11.33 135.14 81.74 o -6 14 1 218.11 194.26 85.98 o -5 14 1 180.31 196.72 83.77 o -4 14 1 2.90 -41.98 73.14 o -3 14 1 3.16 -26.05 82.01 o -2 14 1 55.23 105.54 89.03 o -1 14 1 139.61 37.54 98.32 o 0 14 1 53.46 -19.07 101.35 o 1 14 1 86.27 198.81 114.62 o 2 14 1 397.64 587.54 126.41 o 3 14 1 4.59 -80.29 122.46 o -16 15 1 1.17 124.58 125.49 o -15 15 1 316.13 256.84 132.82 o -14 15 1 0.68 -43.52 118.71 o -13 15 1 350.63 554.36 121.05 o -12 15 1 61.16 130.16 115.96 o -11 15 1 78.32 185.94 98.92 o -10 15 1 1172.50 979.26 106.66 o -9 15 1 36.88 26.95 100.10 o -8 15 1 66.27 98.22 80.92 o -7 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