#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/71/2207163.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_2207163_Fobs loop_ _publ_author_name 'Van Almsick, Tobias' 'Sheldrick, William S.' _publ_section_title ; Bis[(1,4,7,10,13,16-hexaoxocyclooctadecane)caesium(I)] di-\m~2~-diselenido-bis[selenidoarsenate(III)] ; _journal_coeditor_code BT6769 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2431 _journal_page_last m2433 _journal_volume 61 _journal_year 2005 _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 102.766 _cell_angle_gamma 90.000 _cell_length_a 21.9299 _cell_length_b 8.4753 _cell_length_c 24.0409 _exptl_crystal_F_000 2672.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt6769Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TPK39 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 693.97 _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 7341.97 7053.23 212.70 o 6 0 0 128678.77 132014.70 1729.92 o 8 0 0 17898.86 18031.56 505.49 o 10 0 0 2.83 0.00 200.49 o 12 0 0 128651.31 140160.34 2576.24 o 14 0 0 11527.08 12306.70 506.42 o 16 0 0 18538.23 18104.39 670.73 o 18 0 0 1593.44 1402.13 393.96 o 20 0 0 3113.77 2885.62 435.26 o 22 0 0 2421.78 1826.70 463.84 o 24 0 0 3845.32 2907.22 533.80 o 1 1 0 186151.95 183559.25 1392.64 o 2 1 0 4874.77 4662.86 142.23 o 3 1 0 28405.71 26513.50 636.18 o 4 1 0 2232.76 2494.46 143.46 o 5 1 0 1242.79 1280.99 150.49 o 6 1 0 36376.57 36784.55 838.96 o 7 1 0 17947.26 17022.53 487.75 o 8 1 0 51162.66 53411.92 1093.33 o 9 1 0 188.19 136.06 195.13 o 10 1 0 96963.88 100531.54 2027.91 o 11 1 0 82834.23 87581.03 1994.62 o 12 1 0 29302.82 30944.49 805.72 o 13 1 0 25061.99 27884.50 760.95 o 14 1 0 2549.97 3154.53 322.44 o 15 1 0 3935.91 4266.50 351.21 o 16 1 0 282.54 261.37 345.51 o 17 1 0 1323.09 875.62 372.45 o 18 1 0 4846.31 5257.66 426.49 o 19 1 0 6136.09 6120.94 458.85 o 20 1 0 0.32 0.00 408.14 o 21 1 0 4899.17 4796.53 481.98 o 22 1 0 128.87 55.49 447.53 o 23 1 0 4445.67 3794.38 523.12 o 24 1 0 3716.22 4123.39 542.74 o 25 1 0 596.13 55.50 535.29 o 0 2 0 10558.98 9405.61 324.77 o 1 2 0 45164.57 40967.02 913.34 o 2 2 0 18639.54 17900.97 487.78 o 3 2 0 42534.82 39263.45 965.36 o 4 2 0 602.31 519.31 159.37 o 5 2 0 18755.65 18655.13 536.98 o 6 2 0 50660.36 51254.88 1274.45 o 7 2 0 89191.05 93615.30 1760.99 o 8 2 0 22384.07 21787.06 585.23 o 9 2 0 53981.23 58317.59 1279.84 o 10 2 0 17547.45 16807.42 540.26 o 11 2 0 13945.45 14770.89 487.27 o 12 2 0 53993.36 57271.39 1289.43 o 13 2 0 16140.64 16688.45 566.41 o 14 2 0 73.05 0.00 313.27 o 15 2 0 1964.14 1697.82 347.44 o 16 2 0 4379.03 4635.70 396.01 o 17 2 0 7337.07 7159.50 471.56 o 18 2 0 467.01 261.38 393.86 o 19 2 0 2282.06 3177.08 426.24 o 20 2 0 8598.09 7493.31 496.68 o 21 2 0 3651.43 3630.98 465.74 o 22 2 0 2010.84 1468.40 478.13 o 23 2 0 51.02 0.00 486.91 o 24 2 0 3170.52 1384.47 537.31 o 1 3 0 4767.11 4118.02 226.09 o 2 3 0 11091.96 10035.36 340.15 o 3 3 0 131290.84 119754.30 1918.09 o 4 3 0 120149.50 110314.99 1872.46 o 5 3 0 44.54 82.35 177.22 o 6 3 0 1345.33 1002.98 198.81 o 7 3 0 8531.33 8930.34 335.81 o 8 3 0 39282.34 38474.95 978.02 o 9 3 0 10737.98 10974.10 416.76 o 10 3 0 1175.45 1371.70 261.45 o 11 3 0 14195.13 14077.69 503.29 o 12 3 0 60.78 0.00 288.21 o 13 3 0 14851.08 15930.23 546.28 o 14 3 0 833.84 954.31 336.60 o 15 3 0 151.99 309.69 356.24 o 16 3 0 22523.30 23996.20 762.81 o 17 3 0 874.63 1038.44 397.47 o 18 3 0 1630.26 1833.65 410.07 o 19 3 0 567.03 970.33 417.14 o 20 3 0 8408.71 7994.68 514.57 o 21 3 0 560.17 726.85 451.15 o 22 3 0 344.47 637.31 476.19 o 23 3 0 930.21 73.40 490.56 o 24 3 0 17.66 0.00 535.24 o 0 4 0 61637.43 56303.41 1300.44 o 1 4 0 2955.98 3227.54 231.18 o 2 4 0 696.10 897.06 207.70 o 3 4 0 43811.86 39518.02 951.08 o 4 4 0 17605.51 17432.25 515.15 o 5 4 0 34111.77 32144.64 831.19 o 6 4 0 37447.94 35303.10 880.63 o 7 4 0 852.73 966.90 254.26 o 8 4 0 9.23 0.00 248.82 o 9 4 0 5143.05 5449.88 324.48 o 10 4 0 6277.74 5886.95 362.22 o 11 4 0 2834.89 2799.97 329.62 o 12 4 0 9644.05 9076.05 439.63 o 13 4 0 99.21 547.78 341.91 o 14 4 0 94.83 581.79 361.60 o 15 4 0 15209.00 13357.23 601.68 o 16 4 0 1360.54 460.18 399.30 o 17 4 0 138.15 0.00 397.41 o 18 4 0 2380.62 1721.07 433.40 o 19 4 0 2747.19 1636.98 451.33 o 20 4 0 194.50 685.62 452.91 o 21 4 0 112.69 828.82 470.80 o 22 4 0 7.40 134.26 488.69 o 23 4 0 778.57 454.74 529.93 o 1 5 0 2709.27 2311.12 290.23 o 2 5 0 28.95 50.12 245.24 o 3 5 0 15840.76 14487.25 480.21 o 4 5 0 42301.64 39936.37 1009.37 o 5 5 0 4419.31 4672.64 302.91 o 6 5 0 959.99 1231.90 282.91 o 7 5 0 1516.82 1523.98 297.28 o 8 5 0 8305.67 7906.01 414.41 o 9 5 0 1375.79 1083.38 318.75 o 10 5 0 642.94 1068.85 327.64 o 11 5 0 680.99 785.97 343.75 o 12 5 0 2709.16 2480.79 381.52 o 13 5 0 14884.50 13821.34 580.08 o 14 5 0 575.03 247.06 386.70 o 15 5 0 1649.22 2324.31 399.32 o 16 5 0 4014.66 3998.63 446.08 o 17 5 0 3303.69 3915.59 454.97 o 18 5 0 933.31 1851.26 458.34 o 19 5 0 46.09 0.00 463.63 o 20 5 0 1132.35 1561.26 490.58 o 21 5 0 0.90 406.35 492.27 o 22 5 0 2.12 0.00 519.12 o 0 6 0 4614.89 4000.22 439.09 o 1 6 0 5328.95 4805.80 385.40 o 2 6 0 3544.59 3171.32 338.63 o 3 6 0 1381.57 938.33 322.33 o 4 6 0 349.13 139.64 316.87 o 5 6 0 10288.36 9705.26 457.63 o 6 6 0 787.59 1022.33 329.44 o 7 6 0 19348.29 19133.35 641.97 o 8 6 0 226.78 406.37 338.34 o 9 6 0 902.41 580.10 352.72 o 10 6 0 676.20 0.00 370.60 o 11 6 0 5149.70 4659.31 419.34 o 12 6 0 1758.33 1618.82 393.96 o 13 6 0 5070.33 5130.22 444.39 o 14 6 0 3131.13 3147.10 437.05 o 15 6 0 704.90 880.84 431.47 o 16 6 0 125.37 384.88 436.79 o 17 6 0 7450.39 5574.60 528.78 o 18 6 0 770.46 0.00 483.39 o 19 6 0 948.10 762.70 497.72 o 20 6 0 27.46 0.00 511.97 o 1 7 0 52.30 0.00 411.72 o 2 7 0 3572.83 4433.98 401.30 o 3 7 0 10352.06 10354.21 495.19 o 4 7 0 1415.42 1887.33 372.45 o 5 7 0 1405.49 2109.36 381.40 o 6 7 0 3297.38 2833.90 397.68 o 7 7 0 14306.29 14173.30 594.29 o 8 7 0 1554.75 1307.18 388.57 o 9 7 0 1277.79 1135.20 395.71 o 10 7 0 4735.64 6301.62 444.36 o 11 7 0 1280.66 1473.60 411.82 o 12 7 0 237.55 0.00 418.90 o 13 7 0 1407.94 347.37 442.27 o 14 7 0 25.78 746.47 433.20 o 15 7 0 256.89 0.00 469.02 o 16 7 0 4368.67 3898.16 523.10 o 17 7 0 134.96 0.00 490.49 o 18 7 0 13.75 170.06 511.96 o 0 8 0 153.76 0.00 513.77 o 1 8 0 732.29 1317.69 486.97 o 2 8 0 570.06 868.29 409.97 o 3 8 0 43.93 0.00 395.61 o 4 8 0 1960.10 2489.17 429.78 o 5 8 0 300.84 236.30 402.79 o 6 8 0 275.35 694.59 404.58 o 7 8 0 30.45 0.00 417.09 o 8 8 0 838.40 1156.57 429.69 o 9 8 0 2559.51 3302.46 463.85 o 10 8 0 848.40 839.68 449.38 o 11 8 0 79.60 0.00 451.11 o 12 8 0 1.78 0.00 467.21 o 13 8 0 136.10 368.77 469.01 o 14 8 0 0.08 855.66 485.11 o 15 8 0 1040.02 388.51 515.63 o 2 9 0 1817.58 1804.99 497.80 o 3 9 0 6009.08 6444.04 548.35 o 4 9 0 1195.71 884.49 469.10 o 5 9 0 100.53 103.83 467.22 o 6 9 0 41.42 526.29 452.89 o 7 9 0 933.83 1061.69 469.08 o 8 9 0 1437.88 895.26 492.39 o 9 9 0 2415.59 2822.32 522.92 o 11 9 0 174.23 0.00 504.82 o 0 10 0 155.55 855.68 692.78 o 1 10 0 1110.07 2750.07 700.05 o 2 10 0 2.78 0.00 562.09 o 3 10 0 42.40 0.00 540.61 o -25 0 1 20.86 0.00 510.17 o -23 0 1 1011.18 820.01 470.88 o -21 0 1 2634.37 3236.33 451.33 o -19 0 1 3467.64 3317.66 420.98 o -17 0 1 18253.55 18329.63 648.98 o -15 0 1 15785.02 16637.79 564.42 o -13 0 1 455.25 732.24 264.97 o -11 0 1 973.51 1095.91 229.21 o -9 0 1 41952.16 44457.14 1038.72 o -7 0 1 14502.42 14109.07 440.29 o -5 0 1 6828.51 6696.22 239.34 o -3 0 1 42913.16 43078.84 664.12 o 3 0 1 3243.60 3090.32 125.77 o 5 0 1 1872.71 1964.57 164.91 o 7 0 1 14740.00 14422.20 460.00 o 9 0 1 7442.10 7160.84 307.05 o 11 0 1 108231.68 113910.69 2235.73 o 13 0 1 25803.56 28635.52 755.70 o 15 0 1 1695.62 1595.66 325.94 o 17 0 1 3560.43 3601.00 392.35 o 19 0 1 7287.14 6065.01 458.95 o 21 0 1 913.22 662.44 440.44 o 23 0 1 134.43 0.00 469.01 o 25 0 1 3107.29 2623.81 569.54 o -25 1 1 8.04 277.46 515.54 o -24 1 1 684.11 82.35 504.86 o -23 1 1 891.62 1093.91 476.24 o -22 1 1 1573.46 2069.94 461.98 o -21 1 1 233.44 0.00 422.48 o -20 1 1 311.75 213.03 408.16 o -19 1 1 5697.97 6253.07 451.64 o -18 1 1 16330.35 15847.07 614.41 o -17 1 1 74.88 477.96 354.44 o -16 1 1 1265.92 1346.56 347.38 o -15 1 1 6736.49 7723.37 392.71 o -14 1 1 994.20 780.69 299.03 o -13 1 1 5837.39 5969.49 346.08 o -12 1 1 1281.93 1310.88 261.46 o -11 1 1 11837.11 12373.35 440.36 o -10 1 1 49236.36 51541.56 1219.67 o 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452.48 784.12 590.77 o -1 1 27 1559.73 2957.99 621.32 o 0 1 27 1574.53 1562.33 608.79 o 1 1 27 39.11 957.70 617.58 o 2 1 27 409.71 0.00 612.25 o -12 2 27 869.43 232.74 610.50 o -11 2 27 928.58 886.23 606.93 o -10 2 27 2433.46 2689.79 626.78 o -9 2 27 266.94 0.00 583.59 o -8 2 27 14.35 891.46 578.20 o -7 2 27 610.33 1963.92 606.90 o -6 2 27 86.58 325.80 588.94 o -5 2 27 2679.92 2761.55 623.23 o -4 2 27 1357.01 1432.39 617.72 o -3 2 27 78.85 0.00 596.10 o -2 2 27 17.87 409.93 599.68 o -1 2 27 757.82 800.27 626.61 o 0 2 27 294.50 80.73 428.85 o 1 2 27 763.63 515.61 633.77 o -9 3 27 167.72 690.99 608.64 o -8 3 27 127.02 855.68 603.27 o -7 3 27 3509.63 2813.85 641.22 o -6 3 27 3532.36 4191.24 659.13 o -5 3 27 436.91 762.63 614.04 o -4 3 27 3102.33 3657.22 651.92 o -3 3 27 1453.00 1625.78 637.42 o -2 3 27 47.55 0.00 617.58 o -10 0 28 1068.17 728.69 608.73 o -8 0 28 3825.00 4881.07 632.30 o -6 0 28 3002.85 5265.47 642.96 o -4 0 28 507.93 733.99 630.16 o -2 0 28 571.75 0.00 617.64 o -10 1 28 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