#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232334.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_2232334_Fobs loop_ _publ_author_name 'Mutzbauer, Fabian' 'Korber, Nikolaus' _publ_section_title ; Tris[(1,4,7,10,13,16-hexaoxacyclooctadecane)rubidium] heptaantimonide--ammonia (1/4) ; _journal_coeditor_code HP2013 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1551 _journal_volume 67 _journal_year 2011 _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 90.980 _cell_angle_gamma 90.000 _cell_length_a 15.0000 _cell_length_b 17.4840 _cell_length_c 25.1580 _exptl_crystal_F_000 3760.00 _reflns_d_resolution_high 0.8175 _[local]_cod_data_source_file hp2013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 946.80 _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 2 0 0 83805.09 128203.84 2956.62 o 4 0 0 115972.52 135490.08 3943.46 o 6 0 0 31751.56 31511.02 2449.53 o 8 0 0 670.49 219.08 921.25 o 10 0 0 40778.25 39786.04 888.56 o 12 0 0 23.17 41.62 761.23 o 14 0 0 12676.41 11611.22 833.71 o 16 0 0 31976.22 29492.14 1242.00 o 18 0 0 10630.30 10716.01 643.68 o 2 1 0 44646.61 64437.34 1730.62 o 3 1 0 3348.73 5430.11 1351.07 o 4 1 0 475241.09 572243.13 13255.55 o 5 1 0 22688.10 23404.08 799.72 o 6 1 0 9418.86 9858.95 692.39 o 7 1 0 39169.85 42349.67 882.71 o 8 1 0 37709.77 38580.96 777.67 o 9 1 0 2055.35 1654.16 538.83 o 10 1 0 7469.87 7694.59 507.88 o 11 1 0 8778.09 9428.27 556.06 o 12 1 0 515.03 705.76 501.42 o 13 1 0 5304.79 5372.23 492.15 o 14 1 0 24596.94 24460.51 493.41 o 15 1 0 8551.89 8390.77 492.62 o 16 1 0 15960.86 15960.81 521.73 o 17 1 0 8483.06 9181.35 479.41 o 18 1 0 310.73 671.46 366.23 o 1 2 0 396.03 486.06 1235.20 o 2 2 0 12252.52 17188.10 1455.89 o 3 2 0 163.75 1288.57 1191.47 o 4 2 0 28031.76 29925.86 875.68 o 5 2 0 136269.91 155537.38 1060.75 o 6 2 0 61483.23 66520.88 1050.41 o 7 2 0 55724.18 54796.11 814.88 o 8 2 0 24864.33 24059.02 741.12 o 9 2 0 185.13 615.75 518.44 o 10 2 0 6577.99 6255.31 545.67 o 11 2 0 109.25 394.07 562.46 o 12 2 0 3087.30 3595.38 540.70 o 13 2 0 2283.92 2609.36 440.63 o 14 2 0 1733.22 1958.41 484.29 o 15 2 0 1671.46 1469.52 397.54 o 16 2 0 23073.21 22847.71 520.45 o 17 2 0 13076.24 12263.25 819.41 o 18 2 0 5999.24 4743.33 722.90 o 1 3 0 48.61 1212.01 1408.30 o 2 3 0 1826.29 1980.20 1264.90 o 3 3 0 557.71 -472.72 1085.77 o 4 3 0 30615.55 34073.14 975.56 o 5 3 0 4846.83 5962.10 765.91 o 6 3 0 50993.93 54196.41 1476.63 o 7 3 0 113889.71 116617.71 1333.42 o 8 3 0 36174.14 37382.15 741.53 o 9 3 0 8.78 -204.60 489.49 o 10 3 0 14612.93 15361.40 581.90 o 11 3 0 42116.63 43595.95 613.51 o 12 3 0 12641.44 12797.56 564.55 o 13 3 0 4681.41 4385.93 453.47 o 14 3 0 4861.13 4842.13 478.09 o 15 3 0 23418.69 23254.10 524.48 o 16 3 0 5361.31 5865.48 484.51 o 17 3 0 18647.41 18646.20 845.03 o 0 4 0 147241.27 132985.84 2106.63 o 1 4 0 11469.68 9158.77 1563.41 o 2 4 0 158834.94 183571.20 6276.40 o 3 4 0 35855.01 39711.06 942.27 o 4 4 0 41.03 -61.90 786.83 o 5 4 0 6933.79 7306.14 759.34 o 6 4 0 667.50 1390.94 826.02 o 7 4 0 40668.69 42196.72 1204.22 o 8 4 0 49060.79 46720.19 1553.92 o 9 4 0 16638.68 16731.13 608.78 o 10 4 0 904.12 881.93 494.01 o 11 4 0 1613.62 1653.64 553.50 o 12 4 0 8576.55 8736.25 556.31 o 13 4 0 11081.21 10207.85 493.19 o 14 4 0 5921.86 6320.76 513.63 o 15 4 0 1552.24 1707.18 439.53 o 16 4 0 1511.65 2106.74 430.05 o 17 4 0 6438.10 5814.04 408.44 o 1 5 0 16.32 -201.37 1013.54 o 2 5 0 165325.86 179607.23 8974.11 o 3 5 0 42663.55 43332.82 1591.98 o 4 5 0 31958.09 33435.30 905.06 o 5 5 0 54468.16 56118.04 1613.51 o 6 5 0 148921.08 155809.88 3536.71 o 7 5 0 31041.64 31105.97 772.78 o 8 5 0 20061.66 21005.29 755.64 o 9 5 0 34412.06 33400.64 921.89 o 10 5 0 647.13 807.84 551.19 o 11 5 0 51042.36 53450.43 816.02 o 12 5 0 8381.60 8521.16 501.73 o 13 5 0 2693.66 2709.26 503.13 o 14 5 0 29.30 328.99 448.89 o 15 5 0 5531.90 5455.95 484.18 o 16 5 0 1615.97 1562.70 393.52 o 17 5 0 1255.31 1289.89 423.18 o 0 6 0 103614.93 100783.83 6776.83 o 1 6 0 75618.87 75626.11 2504.21 o 2 6 0 163527.91 170881.23 5618.53 o 3 6 0 36065.92 39014.23 992.12 o 4 6 0 29092.82 26503.03 1167.21 o 5 6 0 67134.46 63485.25 2136.45 o 6 6 0 16985.05 17223.89 793.33 o 7 6 0 15699.94 16006.53 632.72 o 8 6 0 452.47 685.05 541.39 o 9 6 0 30794.96 30931.83 730.46 o 10 6 0 2554.29 2746.15 504.20 o 11 6 0 330.32 958.98 526.19 o 12 6 0 893.72 936.95 491.36 o 13 6 0 33503.32 32676.75 1159.16 o 14 6 0 39140.61 37128.67 1068.35 o 15 6 0 35277.68 35848.77 806.63 o 16 6 0 1259.88 1825.81 361.03 o 17 6 0 7.87 184.69 405.21 o 1 7 0 338.63 1282.46 1059.05 o 2 7 0 105847.66 91072.55 5344.01 o 3 7 0 20064.91 20324.01 977.36 o 4 7 0 160681.88 152228.50 5467.78 o 5 7 0 121937.20 122759.20 1210.89 o 6 7 0 30664.53 29800.58 977.10 o 7 7 0 17718.84 17226.03 638.31 o 8 7 0 20702.24 20783.49 635.72 o 9 7 0 16144.50 16491.62 600.36 o 10 7 0 4415.38 4098.95 530.87 o 11 7 0 5397.40 5451.01 546.96 o 12 7 0 4055.73 4337.50 535.77 o 13 7 0 9337.72 9487.11 469.28 o 14 7 0 1255.42 1535.02 470.07 o 15 7 0 69.27 699.70 469.67 o 16 7 0 774.24 1565.70 421.35 o 17 7 0 796.49 763.74 433.16 o 0 8 0 37987.64 37390.72 1679.05 o 1 8 0 351744.56 344800.16 17458.04 o 2 8 0 17123.48 18291.29 1078.42 o 3 8 0 1842.99 2640.43 918.84 o 4 8 0 38825.56 38928.03 988.27 o 5 8 0 34448.88 30878.71 1356.12 o 6 8 0 2299.35 2121.06 595.23 o 7 8 0 6544.24 6058.06 513.36 o 8 8 0 12874.01 12578.81 620.85 o 9 8 0 2845.92 3205.17 561.95 o 10 8 0 41198.07 43150.90 659.31 o 11 8 0 2537.84 2702.97 521.13 o 12 8 0 12993.11 12522.58 519.17 o 13 8 0 3363.16 4077.62 502.72 o 14 8 0 33562.77 34397.52 1077.09 o 15 8 0 12416.17 11584.48 571.52 o 16 8 0 11.96 368.10 439.03 o 1 9 0 41.60 333.31 945.06 o 2 9 0 25451.59 20763.40 1135.32 o 3 9 0 181.61 642.89 689.05 o 4 9 0 89478.00 80602.52 2875.90 o 5 9 0 64216.86 60625.22 2613.91 o 6 9 0 2918.35 2761.56 525.05 o 7 9 0 2951.82 2893.50 547.22 o 8 9 0 49549.63 49755.39 1169.72 o 9 9 0 303.54 -77.88 617.74 o 10 9 0 15691.63 13113.65 524.90 o 11 9 0 7072.36 6787.19 511.62 o 12 9 0 14105.36 13677.25 486.78 o 13 9 0 4277.97 4351.71 437.95 o 14 9 0 480.33 946.94 471.74 o 15 9 0 1300.47 1576.71 466.78 o 16 9 0 382.16 506.67 393.71 o 0 10 0 6030.29 5429.21 1080.61 o 1 10 0 26054.12 24083.42 930.69 o 2 10 0 28871.59 27425.42 1349.31 o 3 10 0 7314.42 5766.38 615.00 o 4 10 0 244.17 578.86 604.49 o 5 10 0 13932.22 13669.66 666.29 o 6 10 0 52808.89 54203.87 794.97 o 7 10 0 8895.92 8273.47 522.02 o 8 10 0 141.15 35.63 634.82 o 9 10 0 6.68 277.00 556.49 o 10 10 0 10540.83 9814.82 499.43 o 11 10 0 6144.93 6472.55 525.69 o 12 10 0 1120.23 1265.53 481.88 o 13 10 0 8969.02 8851.42 530.46 o 14 10 0 1325.93 1958.43 478.75 o 15 10 0 8171.13 7760.93 429.06 o 1 11 0 3043.57 2525.71 615.64 o 2 11 0 193.87 739.78 636.30 o 3 11 0 4908.52 4409.80 637.11 o 4 11 0 3372.94 3508.77 586.85 o 5 11 0 9700.50 9780.69 642.47 o 6 11 0 21142.29 18637.26 1365.76 o 7 11 0 5057.32 4726.33 604.63 o 8 11 0 28851.14 31011.67 690.19 o 9 11 0 4576.07 4420.63 528.51 o 10 11 0 960.30 1151.17 515.05 o 11 11 0 9267.87 9102.56 453.10 o 12 11 0 1293.28 1647.43 488.55 o 13 11 0 91.57 712.74 511.03 o 14 11 0 7370.65 7571.31 500.73 o 15 11 0 2057.80 2120.68 385.02 o 0 12 0 55.73 381.69 848.08 o 1 12 0 139448.80 141631.56 4070.17 o 2 12 0 4898.75 4258.98 605.42 o 3 12 0 65.04 574.20 659.94 o 4 12 0 14586.15 14823.48 698.39 o 5 12 0 16988.33 15548.84 665.60 o 6 12 0 63540.46 53629.61 1835.21 o 7 12 0 3938.95 3899.96 504.07 o 8 12 0 5463.97 5778.68 595.52 o 9 12 0 675.06 567.02 553.19 o 10 12 0 43.50 173.92 484.96 o 11 12 0 1233.39 1712.95 495.13 o 12 12 0 38.17 407.56 434.98 o 13 12 0 7827.93 7849.03 465.88 o 14 12 0 463.21 565.27 440.55 o 1 13 0 4333.70 4846.93 668.32 o 2 13 0 12116.30 11862.09 678.47 o 3 13 0 31250.22 28591.56 1639.60 o 4 13 0 2049.79 1600.44 581.85 o 5 13 0 70512.18 71993.10 1321.59 o 6 13 0 9611.73 8830.08 586.83 o 7 13 0 553.83 615.16 544.83 o 8 13 0 86.47 234.12 484.45 o 9 13 0 951.44 876.98 481.99 o 10 13 0 1667.53 1443.42 505.63 o 11 13 0 1564.23 1494.98 474.33 o 12 13 0 1225.01 1808.10 504.53 o 13 13 0 7563.45 7412.23 481.34 o 14 13 0 2967.28 2992.05 455.93 o 0 14 0 6335.39 6692.35 1078.34 o 1 14 0 166065.08 161597.38 8558.33 o 2 14 0 6971.29 7575.31 674.73 o 3 14 0 14467.32 14168.08 632.03 o 4 14 0 1802.11 1721.13 561.53 o 5 14 0 355.06 710.17 551.33 o 6 14 0 2475.97 2460.61 555.52 o 7 14 0 1388.07 1657.69 532.91 o 8 14 0 4.59 85.68 497.17 o 9 14 0 9.43 446.30 513.54 o 10 14 0 3.38 -153.31 539.81 o 11 14 0 1196.89 1485.22 520.90 o 12 14 0 1057.01 1362.54 428.86 o 13 14 0 440.60 658.08 504.51 o 1 15 0 1627.58 2466.43 599.82 o 2 15 0 8858.13 8478.07 564.37 o 3 15 0 14572.34 15089.32 653.14 o 4 15 0 9229.14 8799.01 628.72 o 5 15 0 20356.76 20929.94 636.22 o 6 15 0 6355.64 5761.52 553.87 o 7 15 0 441.49 307.75 515.66 o 8 15 0 20390.74 18618.15 645.04 o 9 15 0 6428.17 6371.01 534.19 o 10 15 0 5435.29 5899.04 534.28 o 11 15 0 2202.68 2317.77 467.96 o 12 15 0 899.74 915.11 478.54 o 0 16 0 361.92 662.87 721.03 o 1 16 0 380.84 509.44 598.62 o 2 16 0 12125.56 12160.77 804.80 o 3 16 0 85.91 650.55 520.64 o 4 16 0 545.61 1026.53 513.61 o 5 16 0 86.87 71.74 482.40 o 6 16 0 4740.68 4938.09 576.01 o 7 16 0 1689.03 1897.87 547.89 o 8 16 0 4517.63 4498.93 558.96 o 9 16 0 15889.44 14119.66 619.94 o 10 16 0 621.57 547.95 443.16 o 11 16 0 201.71 633.14 468.95 o 1 17 0 142.28 363.41 560.87 o 2 17 0 386.87 24.18 488.15 o 3 17 0 77.53 913.62 568.19 o 4 17 0 9384.63 8648.81 454.43 o 5 17 0 641.47 454.38 527.95 o 6 17 0 992.98 1734.13 527.85 o 7 17 0 5128.75 5312.59 473.59 o 8 17 0 1215.16 1408.91 458.45 o 9 17 0 1806.68 2107.25 517.01 o 10 17 0 13184.67 14444.64 602.27 o 0 18 0 2217.81 2140.51 724.07 o 1 18 0 45838.65 49504.23 2582.93 o 2 18 0 5367.89 6166.54 582.73 o 3 18 0 7057.90 7673.17 550.38 o 4 18 0 9514.99 9106.22 488.87 o 5 18 0 48.13 168.25 505.16 o 6 18 0 158.27 439.23 463.47 o 7 18 0 1737.28 2070.97 460.40 o 8 18 0 21.08 -445.14 445.14 o 9 18 0 15531.39 16673.65 626.01 o 1 19 0 260.16 816.45 517.12 o 2 19 0 1277.24 2026.38 498.42 o 3 19 0 14526.39 15343.45 604.20 o 4 19 0 379.31 1062.32 507.72 o 5 19 0 830.85 1294.90 470.88 o 6 19 0 13732.50 13820.41 684.17 o 7 19 0 1604.14 2160.39 481.68 o 0 20 0 6202.79 6816.75 739.78 o 1 20 0 15763.89 19405.98 754.20 o 2 20 0 4890.73 5674.46 481.32 o 3 20 0 10.66 257.02 444.85 o 4 20 0 15433.58 17211.83 1009.53 o 5 20 0 1235.35 1419.27 448.17 o 1 21 0 399.64 952.98 604.53 o -17 0 1 4477.13 4789.35 583.29 o -15 0 1 1979.57 2487.29 722.78 o -13 0 1 15316.64 16481.99 753.04 o -11 0 1 83677.33 89745.75 1075.29 o -9 0 1 1952.76 1459.34 803.09 o -7 0 1 26742.17 28180.43 1280.50 o -5 0 1 353066.31 412481.50 2599.26 o -3 0 1 34417.54 47706.03 1922.08 o 3 0 1 132528.03 163029.53 11116.77 o 5 0 1 5496.67 5832.41 1102.30 o 7 0 1 5775.98 7219.49 1104.38 o 9 0 1 10212.46 10657.52 905.08 o 11 0 1 67759.52 72006.76 979.32 o 13 0 1 13825.24 13532.66 811.14 o 15 0 1 27030.05 29168.35 988.20 o 17 0 1 2242.36 2097.46 563.93 o -18 1 1 924.75 1302.69 425.27 o -17 1 1 50.08 48.87 403.84 o -16 1 1 35.31 565.03 440.36 o -15 1 1 19869.88 20979.22 726.50 o -14 1 1 281.63 618.54 472.55 o -13 1 1 40965.99 40694.22 1332.51 o -12 1 1 1933.56 2271.20 442.77 o -11 1 1 23118.61 21809.82 633.40 o -10 1 1 4238.09 4942.53 540.67 o -9 1 1 3455.12 3086.86 592.47 o -8 1 1 582.21 366.54 678.72 o -7 1 1 24990.22 26364.79 855.12 o -6 1 1 1943.23 3204.96 845.67 o -5 1 1 18804.64 18673.42 752.50 o -4 1 1 9535.74 8106.37 950.89 o -3 1 1 181780.06 240585.89 1870.00 o -2 1 1 579.68 1321.55 1371.08 o -1 1 1 263538.66 475985.88 6948.81 o 1 1 1 253459.20 402175.31 60081.36 o 2 1 1 367.98 167.96 1148.73 o 3 1 1 2436.36 3502.24 1039.01 o 4 1 1 8932.52 7116.15 907.10 o 5 1 1 15795.01 15790.56 716.58 o 6 1 1 68308.45 70571.49 2466.14 o 7 1 1 12895.67 12587.22 753.42 o 8 1 1 30712.75 29101.47 761.80 o 9 1 1 3496.66 3540.05 556.55 o 10 1 1 2690.90 2969.51 438.34 o 11 1 1 5009.47 4582.43 515.47 o 12 1 1 75.00 580.12 449.34 o 13 1 1 693.49 1043.16 450.83 o 14 1 1 15304.62 14032.43 449.49 o 15 1 1 3583.68 3792.28 432.01 o 16 1 1 9221.95 8714.12 427.45 o 17 1 1 10.54 9.89 378.06 o 18 1 1 5997.02 5627.61 378.62 o -17 2 1 295.89 604.49 422.86 o -16 2 1 18563.51 17741.75 788.90 o -15 2 1 1681.09 1798.30 470.53 o -14 2 1 7245.15 7381.78 507.22 o -13 2 1 3664.15 3387.16 451.75 o -12 2 1 570.48 974.96 547.26 o -11 2 1 17036.54 17457.79 615.22 o -10 2 1 1722.60 2085.52 505.26 o -9 2 1 1547.04 1211.59 547.92 o -8 2 1 40692.04 39945.53 772.85 o -7 2 1 2313.05 2087.35 767.18 o -6 2 1 194994.61 200415.08 7557.53 o -5 2 1 294964.16 329010.88 6509.12 o -4 2 1 756.69 203.17 819.05 o -3 2 1 15411.77 17755.18 1233.81 o -2 2 1 2666.35 4631.90 1569.46 o -1 2 1 64075.21 81107.38 2445.07 o 0 2 1 112.76 143.33 1189.76 o 1 2 1 54974.12 76704.98 2158.36 o 2 2 1 830.45 2208.33 1176.92 o 3 2 1 943.02 1487.16 1166.97 o 4 2 1 11648.18 11482.68 806.23 o 5 2 1 2213.26 1763.33 700.14 o 6 2 1 6548.29 7957.10 839.00 o 7 2 1 147.10 1117.93 848.13 o 8 2 1 1647.68 1836.40 666.75 o 9 2 1 3213.59 2407.89 613.29 o 10 2 1 2136.91 2332.39 496.29 o 11 2 1 38468.72 38081.17 690.44 o 12 2 1 8923.54 9066.59 506.63 o 13 2 1 1216.44 1983.16 460.54 o 14 2 1 21475.83 21908.36 508.04 o 15 2 1 10854.71 10715.45 454.37 o 16 2 1 6568.29 6807.96 482.90 o 17 2 1 1025.40 1060.15 345.19 o 18 2 1 1279.49 1289.10 815.87 o -17 3 1 503.32 537.94 458.49 o -16 3 1 4191.61 3938.12 446.00 o -15 3 1 4887.58 4361.93 440.48 o -14 3 1 458.31 797.76 506.94 o -13 3 1 10433.19 9843.61 493.86 o -12 3 1 10282.67 10197.83 505.67 o -11 3 1 14877.83 15060.42 532.34 o -10 3 1 13656.94 12941.91 489.75 o -9 3 1 13071.46 12247.17 583.88 o -8 3 1 15622.10 14994.39 720.80 o -7 3 1 5901.06 6587.55 832.35 o -6 3 1 8.47 575.31 824.83 o -5 3 1 180.28 269.73 669.29 o -4 3 1 56436.13 61862.00 1635.56 o -3 3 1 109096.58 120417.05 4900.45 o -2 3 1 5891.60 5195.26 1445.57 o -1 3 1 4898.53 7803.09 1932.48 o 0 3 1 207.32 1182.79 1403.17 o 1 3 1 7993.47 10963.44 1574.62 o 2 3 1 13519.71 17152.38 1473.40 o 3 3 1 69180.04 75500.63 2220.87 o 4 3 1 34548.38 37392.98 1078.12 o 5 3 1 3359.62 3682.31 645.74 o 6 3 1 198130.45 210117.47 3262.48 o 7 3 1 2279.96 2483.47 760.32 o 8 3 1 11251.80 10482.53 708.86 o 9 3 1 53257.66 52159.69 1344.83 o 10 3 1 19367.14 19190.20 577.68 o 11 3 1 45477.97 47019.11 620.35 o 12 3 1 10199.11 10603.17 527.46 o 13 3 1 93.33 420.14 424.94 o 14 3 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