#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201746.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_2201746_Fobs loop_ _publ_author_name 'Maxcy, Karen R.' 'Willett, Roger D.' 'Mitzi, David B.' 'Afzali, Ali' _publ_section_title ; Tetrakis[(9-oxo-10-thiaxanthen-2-yloxyethyl)ammonium] decaiodotriplumbate(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m364 _journal_page_last m366 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.716 _cell_angle_beta 89.452 _cell_angle_gamma 82.092 _cell_length_a 9.7933 _cell_length_b 11.7036 _cell_length_c 18.0614 _exptl_crystal_F_000 1348.00 _reflns_d_resolution_high 0.8500 _[local]_cod_data_source_file ac6035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P1B' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.96 _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 72952.84 69547.31 327.36 o 2 0 0 4428.13 3845.15 128.41 o 3 0 0 92.36 54.81 49.50 o 4 0 0 31960.36 28075.26 1458.01 o 5 0 0 9716.85 8897.79 949.01 o 6 0 0 5391.99 4332.96 421.73 o 7 0 0 3170.88 2733.61 461.09 o 8 0 0 9115.33 8056.54 975.54 o 9 0 0 1439.31 1260.40 169.84 o 10 0 0 152.02 156.39 92.01 o 11 0 0 1630.74 1518.38 139.24 o -11 1 0 42.37 87.56 102.42 o -10 1 0 369.34 367.29 101.05 o -9 1 0 883.17 964.53 120.92 o -8 1 0 92.78 77.37 72.08 o -7 1 0 18997.55 18085.51 865.71 o -6 1 0 16790.21 14644.13 376.41 o -5 1 0 229.48 214.34 40.85 o -4 1 0 13978.42 13051.17 546.30 o -3 1 0 7.91 13.30 35.15 o -2 1 0 16287.96 15140.64 215.43 o -1 1 0 1260.43 1547.77 141.48 o 1 1 0 300.20 305.62 43.19 o 2 1 0 28757.95 28668.77 792.05 o 3 1 0 23920.26 26614.15 219.32 o 4 1 0 178578.00 191008.94 6212.55 o 5 1 0 43384.35 44902.77 1060.08 o 6 1 0 425.67 387.88 102.80 o 7 1 0 584.07 548.24 104.18 o 8 1 0 7340.43 6581.22 756.21 o 9 1 0 1857.68 1676.89 293.25 o 10 1 0 241.16 336.98 78.00 o 11 1 0 1670.88 1576.99 137.19 o -11 2 0 838.41 888.77 122.04 o -10 2 0 2760.63 3014.46 162.72 o -9 2 0 788.03 700.52 122.65 o -8 2 0 4188.91 4326.11 184.98 o -7 2 0 332.71 313.18 75.35 o -6 2 0 431.76 328.11 51.41 o -5 2 0 6936.32 6970.68 158.46 o -4 2 0 1459.07 1439.31 82.63 o -3 2 0 52642.66 50734.33 3372.04 o -2 2 0 86953.66 89631.23 2826.97 o -1 2 0 390.19 462.67 39.00 o 0 2 0 5794.82 6441.82 122.03 o 1 2 0 530.12 503.27 46.08 o 2 2 0 109142.10 107276.81 8400.75 o 3 2 0 1738.62 1621.84 121.80 o 4 2 0 5405.82 5222.61 390.72 o 5 2 0 36757.92 36271.46 4295.93 o 6 2 0 24041.16 23949.33 1281.65 o 7 2 0 1230.10 1194.52 62.42 o 8 2 0 16739.83 17278.68 705.12 o 9 2 0 4030.34 3947.12 615.60 o 10 2 0 803.69 552.26 126.51 o 11 2 0 129.81 42.32 121.79 o -10 3 0 834.95 840.40 155.04 o -9 3 0 2000.62 2168.80 138.95 o -8 3 0 78.53 55.18 78.21 o -7 3 0 3175.75 3259.61 115.90 o -6 3 0 13001.85 13241.62 920.94 o -5 3 0 299.97 357.64 49.61 o 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7191.45 7254.26 382.94 o 7 4 0 1.42 64.04 56.26 o 8 4 0 26.16 -45.27 52.09 o 9 4 0 1837.80 2099.21 160.09 o 10 4 0 324.02 156.72 144.79 o 11 4 0 122.07 -74.45 225.44 o -9 5 0 1445.29 1446.60 129.73 o -8 5 0 981.39 989.74 240.55 o -7 5 0 1250.95 1057.93 106.58 o -6 5 0 703.67 808.57 131.72 o -5 5 0 331.66 357.83 57.55 o -4 5 0 351.98 413.08 54.27 o -3 5 0 83.77 116.63 46.17 o -2 5 0 1289.57 1442.66 58.40 o -1 5 0 30540.72 30999.03 1069.17 o 0 5 0 12534.80 11299.72 303.66 o 1 5 0 5178.10 5010.42 296.88 o 2 5 0 80142.30 83727.34 3010.52 o 3 5 0 795.20 765.62 73.56 o 4 5 0 8262.37 8660.79 504.51 o 5 5 0 305.07 272.60 48.25 o 6 5 0 3770.47 3131.48 323.64 o 7 5 0 8104.29 8048.51 708.43 o 8 5 0 222.13 249.90 79.03 o 9 5 0 36.36 41.93 91.60 o 10 5 0 242.23 153.81 113.16 o 11 5 0 68.11 41.72 162.44 o -9 6 0 367.84 307.10 105.04 o -8 6 0 3011.30 3403.14 183.98 o -7 6 0 4010.11 3760.93 322.61 o -6 6 0 533.26 518.53 89.56 o -5 6 0 3101.39 3109.08 123.46 o -4 6 0 449.89 502.31 59.44 o -3 6 0 27147.89 28149.62 1120.16 o -2 6 0 502.29 561.35 53.54 o -1 6 0 1533.75 1462.55 58.92 o 0 6 0 16262.93 15811.73 607.52 o 1 6 0 19280.65 16952.79 1419.43 o 2 6 0 2955.66 2986.38 74.05 o 3 6 0 10120.96 10674.38 554.16 o 4 6 0 1600.76 1721.68 171.48 o 5 6 0 458.68 444.66 89.13 o 6 6 0 7223.62 7390.85 677.16 o 7 6 0 1990.72 2001.92 93.10 o 8 6 0 364.26 368.43 83.77 o 9 6 0 37.51 134.74 158.93 o 10 6 0 350.69 312.31 116.37 o -8 7 0 202.35 177.57 105.81 o -7 7 0 335.55 306.34 96.31 o -6 7 0 2991.58 3007.56 183.54 o -5 7 0 5338.08 5488.22 362.34 o -4 7 0 7105.94 7865.77 228.52 o -3 7 0 8393.37 8821.17 280.06 o -2 7 0 368.96 412.79 52.19 o -1 7 0 3045.97 3220.97 145.61 o 0 7 0 658.17 610.61 50.55 o 1 7 0 28531.40 23890.06 1892.76 o 2 7 0 900.56 766.46 50.18 o 3 7 0 2856.04 2716.34 326.93 o 4 7 0 12324.19 13295.87 1390.61 o 5 7 0 13625.50 13998.76 1288.04 o 6 7 0 4778.63 4712.72 249.76 o 7 7 0 2429.52 2496.92 209.32 o 8 7 0 6.00 -15.34 68.96 o 9 7 0 2180.88 2092.25 412.43 o 10 7 0 239.84 276.06 115.53 o -8 8 0 1241.84 1278.14 133.77 o -7 8 0 302.69 194.72 99.82 o -6 8 0 4126.69 4144.04 342.90 o -5 8 0 2155.67 1916.39 186.57 o -4 8 0 139.38 166.34 71.88 o -3 8 0 3355.22 3291.45 156.78 o -2 8 0 15060.29 15546.18 589.94 o -1 8 0 22040.01 20406.94 866.46 o 0 8 0 9397.98 8661.23 522.21 o 1 8 0 4694.73 4145.02 489.43 o 2 8 0 11176.76 10992.23 498.04 o 3 8 0 5196.26 5425.53 458.57 o 4 8 0 1061.86 849.07 81.43 o 5 8 0 3253.52 3511.66 326.01 o 6 8 0 355.72 365.68 70.78 o 7 8 0 1901.61 1808.09 137.69 o 8 8 0 3724.74 4002.45 370.35 o 9 8 0 3422.71 3851.41 299.72 o 10 8 0 952.17 842.14 224.57 o -7 9 0 479.46 351.23 106.35 o -6 9 0 2211.56 2159.88 145.23 o -5 9 0 836.30 986.86 155.47 o -4 9 0 316.90 271.58 114.88 o -3 9 0 1810.94 1744.99 83.80 o -2 9 0 2206.31 2330.56 87.75 o -1 9 0 7521.87 6926.29 200.96 o 0 9 0 2028.50 1796.68 93.05 o 1 9 0 3351.48 3090.72 316.72 o 2 9 0 22314.82 22131.05 875.30 o 3 9 0 28526.15 29210.53 1838.52 o 4 9 0 7778.12 8380.51 721.38 o 5 9 0 736.17 705.84 81.89 o 6 9 0 7788.39 8523.01 720.00 o 7 9 0 5568.91 6011.31 317.42 o 8 9 0 5.29 11.36 90.14 o 9 9 0 173.59 251.56 184.84 o -6 10 0 352.88 329.01 137.33 o -5 10 0 463.98 489.75 105.78 o -4 10 0 2364.00 2074.37 140.64 o -3 10 0 2997.94 2909.76 122.06 o -2 10 0 4235.54 4262.13 217.94 o -1 10 0 552.14 436.11 80.06 o 0 10 0 31.67 -23.76 66.95 o 1 10 0 683.06 678.00 78.04 o 2 10 0 28.80 67.85 71.33 o 3 10 0 1234.17 1217.49 135.70 o 4 10 0 1884.97 1614.02 170.16 o 5 10 0 4524.15 4477.99 659.03 o 6 10 0 2253.62 2405.33 171.45 o 7 10 0 5038.19 5221.12 535.95 o 8 10 0 1055.19 980.61 119.88 o -4 11 0 1034.71 1036.32 124.73 o -3 11 0 917.61 833.51 199.52 o -2 11 0 498.79 596.39 121.71 o -1 11 0 304.34 242.04 83.00 o 0 11 0 2056.65 2170.58 129.82 o 1 11 0 8750.89 8729.56 225.67 o 2 11 0 5857.60 5771.49 297.56 o 3 11 0 1091.81 926.02 111.41 o 4 11 0 2683.54 2534.22 196.93 o 5 11 0 106.14 78.75 88.83 o 6 11 0 48.18 1.42 85.79 o 7 11 0 5.27 -45.87 89.32 o -2 12 0 268.23 386.95 171.02 o -1 12 0 508.08 518.24 173.61 o 0 12 0 1338.99 1276.60 180.52 o 1 12 0 330.46 255.11 102.07 o 2 12 0 120.08 143.89 94.20 o 3 12 0 386.31 475.50 99.82 o 4 12 0 779.79 756.36 108.94 o 5 12 0 4258.27 4231.05 403.37 o 6 12 0 3094.98 3191.79 276.83 o 1 13 0 123.29 155.75 208.16 o 2 13 0 2.87 -39.30 98.50 o -5 -12 1 3841.45 4083.80 576.11 o -4 -12 1 674.88 680.68 109.93 o -3 -12 1 26.68 75.41 93.67 o -2 -12 1 472.99 463.01 104.16 o -1 -12 1 389.03 347.57 102.07 o 0 -12 1 550.13 506.15 176.20 o 1 -12 1 37.78 127.83 159.79 o 2 -12 1 749.55 902.61 195.20 o -7 -11 1 0.74 -72.43 90.27 o -6 -11 1 35.19 120.74 100.63 o -5 -11 1 2022.57 1892.75 275.96 o -4 -11 1 784.12 788.87 108.51 o -3 -11 1 35.85 6.84 85.33 o -2 -11 1 2850.58 2933.06 199.96 o -1 -11 1 9925.75 9566.54 851.44 o 0 -11 1 4138.79 4413.11 220.21 o 1 -11 1 390.91 461.34 114.24 o 2 -11 1 272.11 339.17 113.87 o 3 -11 1 328.73 240.98 177.07 o 4 -11 1 535.93 628.80 210.75 o -8 -10 1 2867.23 2766.66 321.74 o -7 -10 1 5024.92 4832.39 663.35 o -6 -10 1 2134.32 2256.26 304.90 o -5 -10 1 4846.69 5180.38 413.56 o -4 -10 1 4354.47 5016.63 457.85 o -3 -10 1 1070.29 956.04 127.21 o -2 -10 1 101.08 79.57 69.89 o -1 -10 1 466.60 388.58 75.15 o 0 -10 1 2224.21 2098.04 142.50 o 1 -10 1 292.78 228.84 79.11 o 2 -10 1 1484.23 1461.81 128.48 o 3 -10 1 6527.46 6875.66 341.61 o 4 -10 1 2611.84 2612.66 264.74 o 5 -10 1 27.60 43.28 93.31 o -9 -9 1 1.21 75.98 93.13 o -8 -9 1 36.90 -66.92 77.10 o -7 -9 1 3302.80 4193.87 143.15 o -6 -9 1 3959.62 4306.87 400.80 o -5 -9 1 852.51 969.28 87.71 o -4 -9 1 11694.34 12227.62 955.35 o -3 -9 1 30421.12 31968.80 1687.28 o -2 -9 1 6024.72 6072.61 270.89 o -1 -9 1 4933.13 4654.35 314.41 o 0 -9 1 1816.94 1777.47 147.22 o 1 -9 1 4599.85 4390.46 321.89 o 2 -9 1 2158.77 2244.93 85.49 o 3 -9 1 145.28 153.81 71.96 o 4 -9 1 725.23 639.64 102.10 o 5 -9 1 352.23 436.82 204.27 o 6 -9 1 413.48 429.12 103.71 o -9 -8 1 150.18 141.83 114.51 o -8 -8 1 98.56 -14.20 77.52 o -7 -8 1 1327.66 1446.33 198.19 o -6 -8 1 2085.08 2032.96 160.36 o -5 -8 1 257.30 296.32 74.49 o -4 -8 1 738.91 819.36 121.87 o -3 -8 1 10.69 12.56 64.49 o -2 -8 1 777.65 760.30 81.79 o -1 -8 1 3025.73 2843.76 274.15 o 0 -8 1 13219.63 12329.14 1220.66 o 1 -8 1 31977.66 30354.48 1434.82 o 2 -8 1 12234.27 12568.32 688.93 o 3 -8 1 383.59 268.88 69.44 o 4 -8 1 1464.74 1326.09 90.44 o 5 -8 1 3931.50 3711.88 169.29 o 6 -8 1 848.96 919.20 171.02 o 7 -8 1 353.43 289.35 102.85 o -10 -7 1 7.61 -1.06 111.63 o -9 -7 1 142.91 42.32 164.97 o -8 -7 1 23.16 42.04 71.04 o -7 -7 1 2805.70 2867.66 269.33 o -6 -7 1 8748.62 9057.57 740.75 o -5 -7 1 3911.85 4350.16 372.68 o -4 -7 1 275.54 252.88 100.41 o -3 -7 1 786.90 932.75 117.29 o -2 -7 1 5311.44 4851.97 141.81 o -1 -7 1 11813.61 10705.79 893.63 o 0 -7 1 8342.57 7344.97 476.74 o 1 -7 1 5265.77 5416.86 173.39 o 2 -7 1 1735.31 1574.80 95.00 o 3 -7 1 4726.52 4810.50 269.91 o 4 -7 1 4829.73 4904.28 218.25 o 5 -7 1 5134.09 4956.99 532.49 o 6 -7 1 367.22 561.41 96.52 o 7 -7 1 31.01 103.67 141.22 o 8 -7 1 265.13 169.08 101.07 o -10 -6 1 624.02 580.36 120.15 o -9 -6 1 31.16 -16.76 100.45 o -8 -6 1 1175.63 1190.20 125.42 o -7 -6 1 10225.78 10066.77 836.76 o -6 -6 1 11069.25 11688.40 858.85 o -5 -6 1 7.28 -8.23 59.88 o -4 -6 1 3228.14 3403.04 280.11 o -3 -6 1 1346.66 1744.95 218.81 o -2 -6 1 4183.96 3732.92 159.20 o -1 -6 1 375.61 262.26 41.89 o 0 -6 1 795.75 727.49 48.26 o 1 -6 1 2162.22 1945.53 63.21 o 2 -6 1 48.60 42.48 45.18 o 3 -6 1 9041.13 9037.35 426.62 o 4 -6 1 1560.75 1416.49 103.09 o 5 -6 1 9206.95 9487.58 614.12 o 6 -6 1 2972.53 2767.02 136.83 o 7 -6 1 3237.19 3322.86 157.15 o 8 -6 1 352.37 287.41 99.50 o 9 -6 1 131.09 124.89 98.40 o -11 -5 1 306.13 378.81 164.93 o -10 -5 1 481.93 448.16 122.53 o -9 -5 1 1230.01 1288.73 123.62 o -8 -5 1 9054.84 8875.88 1374.21 o -7 -5 1 1036.53 1090.64 133.20 o -6 -5 1 2501.46 2694.39 254.80 o -5 -5 1 91.86 189.58 56.76 o -4 -5 1 13269.69 13939.69 657.26 o -3 -5 1 4806.88 5120.29 287.49 o -2 -5 1 37234.19 36126.10 1897.60 o -1 -5 1 18072.50 16122.62 1211.52 o 0 -5 1 18291.82 16895.04 797.64 o 1 -5 1 4564.17 4705.03 203.09 o 2 -5 1 3053.40 3089.65 173.79 o 3 -5 1 513.32 576.80 52.86 o 4 -5 1 1775.63 1690.30 110.08 o 5 -5 1 1023.39 941.49 64.08 o 6 -5 1 3814.44 3674.40 144.78 o 7 -5 1 892.70 895.68 102.78 o 8 -5 1 500.29 400.38 97.10 o 9 -5 1 2421.18 2290.14 149.92 o -11 -4 1 1254.48 1164.32 192.51 o -10 -4 1 439.72 464.68 153.36 o -9 -4 1 698.17 878.12 113.86 o -8 -4 1 1007.94 899.31 107.05 o -7 -4 1 29.94 48.78 57.06 o -6 -4 1 12366.84 12851.77 728.13 o -5 -4 1 4337.65 4187.78 249.59 o -4 -4 1 9448.58 7933.65 911.05 o -3 -4 1 5737.36 6356.38 440.05 o -2 -4 1 5740.05 5977.20 365.53 o -1 -4 1 9857.98 8669.69 748.14 o 0 -4 1 26028.82 23796.18 810.98 o 1 -4 1 60.37 86.93 37.80 o 2 -4 1 63821.56 64771.98 1866.35 o 3 -4 1 16308.96 16517.21 387.97 o 4 -4 1 10020.16 9160.91 574.45 o 5 -4 1 4179.70 4015.23 246.85 o 6 -4 1 316.67 355.67 80.47 o 7 -4 1 2638.38 2610.63 132.53 o 8 -4 1 1962.03 1978.57 128.55 o 9 -4 1 11.80 1.68 86.11 o 10 -4 1 1489.99 1414.39 175.34 o -11 -3 1 1126.33 1074.26 186.05 o -10 -3 1 6113.27 5612.28 402.50 o -9 -3 1 7366.42 7346.86 401.21 o -8 -3 1 1103.88 1080.78 93.25 o -7 -3 1 11030.67 10493.57 512.10 o -6 -3 1 47980.43 48232.54 3380.01 o -5 -3 1 375.19 350.75 45.59 o -4 -3 1 1202.71 1315.94 84.78 o -3 -3 1 6277.82 5490.50 361.19 o -2 -3 1 101726.25 109078.21 9868.94 o -1 -3 1 26889.20 24981.34 1508.03 o 0 -3 1 14789.03 13464.47 375.51 o 1 -3 1 621.22 721.36 74.68 o 2 -3 1 45.13 14.21 40.52 o 3 -3 1 11185.75 10215.55 303.32 o 4 -3 1 886.77 815.26 54.00 o 5 -3 1 396.22 422.46 53.78 o 6 -3 1 9874.10 10061.96 462.28 o 7 -3 1 5119.07 5196.67 165.80 o 8 -3 1 567.91 528.92 94.29 o 9 -3 1 1448.28 1273.68 119.59 o 10 -3 1 3.72 -43.21 140.79 o -11 -2 1 89.63 27.12 197.36 o -10 -2 1 109.04 19.58 108.43 o -9 -2 1 3794.76 3956.36 410.33 o -8 -2 1 6668.25 7291.42 546.48 o -7 -2 1 8462.78 8170.48 546.93 o -6 -2 1 24206.64 22941.23 1258.36 o -5 -2 1 11085.58 11588.68 650.24 o -4 -2 1 2451.84 2542.29 225.31 o 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