#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/11/2011105.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_2011105_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'van Bommel, Kjeld J. C.' 'Verboom, Willem' 'Reinhoudt, David N.' 'Kroon, Jan' 'Spek, Anthony L.' _publ_section_title ; Polymorphs and pseudo-polymorphs of \m-oxo-bis{[N,N'-bis(salicylidene)propane-1,3-diamine]oxorhenium(V)} ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 749 _journal_page_last 757 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.430 _cell_angle_gamma 90.000 _cell_length_a 10.1370 _cell_length_b 18.7330 _cell_length_c 16.1310 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.7962 _[local]_cod_data_source_file fg1587IVsup4.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1717A MOKA 60KV100MA LNT MON 020797' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.57 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 81.77 329.02 104.27 o 2 0 0 106900.66 109156.38 789.65 o 3 0 0 11537.86 10777.75 405.96 o 4 0 0 26650.94 28323.24 648.93 o 5 0 0 25403.51 24046.96 725.87 o 6 0 0 3250.88 3231.50 577.05 o 7 0 0 11295.69 10329.27 771.43 o 8 0 0 1115.24 407.99 637.80 o 9 0 0 9155.60 9952.67 852.42 o 1 1 0 9124.80 9231.85 196.40 o 2 1 0 580.89 837.23 207.54 o 3 1 0 7568.67 6481.23 355.34 o 4 1 0 1810.80 2370.98 322.95 o 5 1 0 1759.08 1938.70 423.17 o 6 1 0 1848.74 2035.89 540.61 o 7 1 0 800.84 579.08 608.44 o 8 1 0 331.05 -675.25 675.25 o 9 1 0 392.54 1354.56 732.96 o 0 2 0 103340.00 94011.23 648.93 o 1 2 0 12079.58 11285.96 249.04 o 2 2 0 159986.97 162917.58 999.21 o 3 2 0 4061.42 4311.71 310.80 o 4 2 0 8124.56 7668.75 427.22 o 5 2 0 17362.53 15993.51 633.75 o 6 2 0 310.00 607.43 545.67 o 7 2 0 13269.46 13695.42 773.46 o 8 2 0 103.70 221.71 696.51 o 9 2 0 5592.77 5424.31 840.27 o 1 3 0 12621.48 12674.94 315.86 o 2 3 0 39821.25 37755.54 564.91 o 3 3 0 12604.76 12767.07 417.10 o 4 3 0 12074.66 11423.65 486.95 o 5 3 0 10129.18 10526.68 552.76 o 6 3 0 17382.20 16211.17 755.23 o 7 3 0 21.85 912.15 537.57 o 8 3 0 7641.96 8847.15 782.57 o 9 3 0 348.89 594.26 731.95 o 0 4 0 20902.79 16608.02 483.92 o 1 4 0 12269.53 11016.67 389.76 o 2 4 0 5706.60 5729.03 305.74 o 3 4 0 225.70 336.11 244.99 o 4 4 0 9787.30 9756.26 455.57 o 5 4 0 5297.24 5193.49 484.93 o 6 4 0 287.31 -325.98 525.42 o 7 4 0 2928.79 2799.22 614.51 o 8 4 0 170.75 659.06 635.77 o 9 4 0 1924.42 2640.28 750.17 o 1 5 0 62532.69 71786.55 786.62 o 2 5 0 528.75 424.19 249.04 o 3 5 0 8350.35 8248.84 394.83 o 4 5 0 46600.38 43126.20 812.94 o 5 5 0 6071.06 6931.74 528.46 o 6 5 0 22259.40 22500.05 855.46 o 7 5 0 574.26 -556.81 556.81 o 8 5 0 7795.24 8303.51 784.59 o 9 5 0 738.58 1455.80 670.19 o 0 6 0 1598.90 1926.55 262.21 o 1 6 0 737.42 695.50 269.29 o 2 6 0 6838.41 8361.21 371.54 o 3 6 0 1745.16 1589.43 315.86 o 4 6 0 636.09 446.46 362.43 o 5 6 0 94.54 273.34 409.00 o 6 6 0 111.72 463.67 487.97 o 7 6 0 53.54 275.37 528.46 o 8 6 0 9.16 658.04 613.50 o 9 6 0 7.03 -649.95 676.27 o 1 7 0 59987.92 59760.54 804.84 o 2 7 0 5574.52 4489.89 379.64 o 3 7 0 37296.16 35701.43 729.92 o 4 7 0 13526.36 14057.85 567.94 o 5 7 0 4714.47 3903.72 523.40 o 6 7 0 8432.56 9230.84 644.88 o 7 7 0 652.52 801.80 511.25 o 8 7 0 7656.96 7126.11 784.59 o 9 7 0 138.08 -209.56 665.13 o 0 8 0 3968.21 3927.01 338.13 o 1 8 0 78.98 478.85 264.23 o 2 8 0 6188.55 6092.48 399.89 o 3 8 0 18.76 406.98 297.64 o 4 8 0 7982.18 7233.42 523.40 o 5 8 0 319.50 -231.83 434.31 o 6 8 0 1046.98 -41.51 510.24 o 7 8 0 525.57 -119.46 541.62 o 8 8 0 3.26 577.05 589.20 o 9 8 0 72.99 1071.09 639.82 o 1 9 0 21150.90 16248.63 590.22 o 2 9 0 4777.51 3834.88 418.11 o 3 9 0 7156.66 6493.38 469.74 o 4 9 0 7695.27 8225.55 528.46 o 5 9 0 3282.26 3205.18 496.06 o 6 9 0 8375.39 8493.83 670.19 o 7 9 0 281.05 101.24 566.93 o 8 9 0 5816.70 6198.78 721.82 o 0 10 0 5222.80 4075.82 381.67 o 1 10 0 545.54 642.86 362.43 o 2 10 0 7608.55 4229.71 533.52 o 3 10 0 6260.06 5350.41 527.45 o 4 10 0 2297.14 2489.43 456.58 o 5 10 0 8847.51 7971.45 608.44 o 6 10 0 2533.17 2733.41 515.30 o 7 10 0 3997.33 4306.65 665.13 o 8 10 0 521.99 434.31 606.41 o 1 11 0 9495.05 9377.64 505.18 o 2 11 0 2332.62 2202.93 434.31 o 3 11 0 8227.29 8706.43 573.00 o 4 11 0 1718.51 1593.48 464.68 o 5 11 0 1550.57 2724.30 465.69 o 6 11 0 3705.40 4488.87 556.81 o 7 11 0 221.14 -344.21 577.05 o 8 11 0 1748.25 1922.50 591.23 o 0 12 0 26020.65 25765.97 699.55 o 1 12 0 1381.28 1379.87 423.17 o 2 12 0 11513.03 9113.41 632.73 o 3 12 0 17611.34 17897.79 736.00 o 4 12 0 9612.48 10673.48 667.16 o 5 12 0 9872.68 9544.68 662.09 o 6 12 0 761.83 1368.73 500.11 o 7 12 0 6373.59 6587.53 764.34 o 8 12 0 198.49 -584.14 584.14 o 1 13 0 2427.01 1397.08 436.33 o 2 13 0 193.44 610.46 389.76 o 3 13 0 871.51 411.02 454.56 o 4 13 0 118.35 598.31 444.43 o 5 13 0 439.06 -493.03 493.03 o 6 13 0 12.91 50.62 525.42 o 7 13 0 51.66 307.76 535.55 o 8 13 0 36.90 1045.78 570.98 o 0 14 0 12059.23 10277.64 657.03 o 1 14 0 3887.75 4127.46 526.44 o 2 14 0 28968.45 28022.56 975.93 o 3 14 0 6466.78 7265.82 602.36 o 4 14 0 7330.49 6535.90 644.88 o 5 14 0 8450.02 8538.38 665.13 o 6 14 0 1144.85 240.95 545.67 o 7 14 0 5966.95 5959.86 691.45 o 8 14 0 30.72 -30.37 607.43 o 1 15 0 5394.81 4750.07 553.77 o 2 15 0 8.70 21.26 447.47 o 3 15 0 1191.30 1042.75 487.97 o 4 15 0 2245.69 2809.34 571.99 o 5 15 0 1102.01 1912.38 563.89 o 6 15 0 1380.03 1113.61 552.76 o 7 15 0 13.10 329.02 539.60 o 0 16 0 7315.05 7698.10 562.88 o 1 16 0 234.73 671.21 390.78 o 2 16 0 2836.25 2547.14 554.78 o 3 16 0 8099.32 6924.65 672.22 o 4 16 0 4544.95 5356.48 593.25 o 5 16 0 6483.55 7101.82 680.32 o 6 16 0 631.62 1668.40 516.31 o 7 16 0 5397.36 5099.34 715.75 o 1 17 0 6577.86 2507.65 667.16 o 2 17 0 652.90 362.43 454.56 o 3 17 0 4632.79 4818.91 608.44 o 4 17 0 6304.67 5811.04 662.09 o 5 17 0 806.98 1282.68 515.30 o 6 17 0 4914.00 5061.88 663.11 o 0 18 0 416.82 1036.67 393.81 o 1 18 0 1546.76 1398.09 483.92 o 2 18 0 3305.57 3599.00 560.86 o 3 18 0 1860.00 2088.53 523.40 o 4 18 0 691.56 624.64 541.62 o 5 18 0 2138.29 2681.78 554.78 o 6 18 0 433.67 -567.94 567.94 o 1 19 0 8913.75 8262.00 698.54 o 2 19 0 2694.09 2628.13 557.82 o 3 19 0 5557.52 7894.51 641.85 o 4 19 0 2528.36 2977.40 603.38 o 5 19 0 1198.60 1066.03 561.87 o 0 20 0 40.58 -444.43 444.43 o 1 20 0 5.80 -241.96 430.26 o 2 20 0 49.00 361.42 451.52 o 3 20 0 624.10 1669.41 473.79 o 4 20 0 4.95 -288.53 486.95 o 5 20 0 56.14 756.24 523.40 o 1 21 0 9781.46 11720.27 734.98 o 2 21 0 782.50 1306.98 493.03 o 3 21 0 3943.46 3455.24 629.70 o 4 21 0 2478.02 1209.79 612.49 o 0 22 0 6098.69 5903.16 675.25 o 1 22 0 66.24 647.92 431.27 o 2 22 0 1175.63 903.04 517.32 o 3 22 0 305.11 -346.23 571.99 o 1 23 0 2854.85 2767.84 565.92 o -10 1 1 8969.15 8865.37 870.64 o -9 1 1 2688.31 3766.04 709.68 o -8 1 1 9018.36 8782.36 754.22 o -7 1 1 15834.07 16102.85 767.38 o -6 1 1 2819.52 1700.79 516.31 o -5 1 1 34468.16 31164.98 762.32 o -4 1 1 5397.46 5574.14 363.44 o -3 1 1 27639.97 27777.56 530.48 o -2 1 1 16239.70 18373.61 352.31 o -1 1 1 68198.95 78649.45 464.68 o 0 1 1 69832.64 69262.01 3487.13 o 1 1 1 3146.18 2678.75 194.38 o 2 1 1 118713.38 110010.82 885.83 o 3 1 1 5606.74 5261.32 372.55 o 4 1 1 75887.07 70643.58 1000.23 o 5 1 1 4908.70 5259.29 570.98 o 6 1 1 15465.81 14128.72 799.78 o 7 1 1 7568.54 6954.01 729.92 o 8 1 1 1169.61 1848.60 752.20 o 9 1 1 7483.92 9001.03 868.62 o -10 2 1 600.27 801.80 710.69 o -9 2 1 894.34 505.18 689.43 o -8 2 1 1372.07 140.72 643.87 o -7 2 1 104.59 238.92 542.63 o -6 2 1 8862.45 7989.67 585.15 o -5 2 1 973.48 816.99 345.22 o -4 2 1 15663.21 16262.80 495.05 o -3 2 1 1066.49 1366.71 255.12 o -2 2 1 537.05 592.24 190.33 o -1 2 1 10334.70 11986.53 248.03 o 0 2 1 13191.22 12016.67 158.15 o 1 2 1 47050.19 45441.50 462.66 o 2 2 1 51046.48 49587.18 650.96 o 3 2 1 128.76 143.76 284.48 o 4 2 1 15147.23 14865.73 552.76 o 5 2 1 1360.60 1767.61 503.15 o 6 2 1 3210.99 2125.99 632.73 o 7 2 1 1376.53 867.61 678.29 o 8 2 1 2482.13 2827.57 747.13 o 9 2 1 91.62 738.02 723.85 o -10 3 1 3359.69 4450.40 825.09 o -9 3 1 795.19 1188.53 680.32 o -8 3 1 3446.55 4879.65 682.34 o -7 3 1 1513.07 446.46 581.10 o -6 3 1 906.50 742.07 480.88 o -5 3 1 20990.02 19740.31 642.86 o -4 3 1 64.85 -301.69 301.69 o -3 3 1 22234.19 21956.40 492.01 o -2 3 1 8314.88 9837.25 329.02 o -1 3 1 23363.93 25508.83 385.72 o 0 3 1 53257.32 49597.48 375.33 o 1 3 1 7501.67 7240.51 275.37 o 2 3 1 73763.55 71444.37 770.42 o 3 3 1 21.27 225.76 253.09 o 4 3 1 42298.79 40475.79 813.95 o 5 3 1 2033.53 1323.18 524.41 o 6 3 1 12308.37 11181.69 745.11 o 7 3 1 1312.56 1602.59 666.14 o 8 3 1 1133.25 -105.29 775.48 o 9 3 1 2038.17 3093.82 793.70 o -9 4 1 2713.33 3044.21 691.45 o -8 4 1 6631.04 7199.00 685.38 o -7 4 1 2261.82 2046.01 601.35 o -6 4 1 13456.91 12418.81 669.18 o -5 4 1 110.25 -114.40 381.67 o -4 4 1 23076.96 24899.38 612.49 o -3 4 1 8963.25 9640.85 374.58 o -2 4 1 53981.46 59426.45 683.35 o -1 4 1 37201.61 42042.95 578.07 o 0 4 1 2474.33 1939.97 157.72 o 1 4 1 60552.52 65913.76 689.43 o 2 4 1 1334.20 1015.41 254.11 o 3 4 1 34468.99 33961.16 655.01 o 4 4 1 9358.00 9362.45 488.98 o 5 4 1 18379.10 17424.00 705.63 o 6 4 1 4389.01 5043.66 625.65 o 7 4 1 4301.99 4049.50 650.96 o 8 4 1 5914.07 5303.84 818.00 o 9 4 1 593.30 630.71 759.28 o -9 5 1 223.42 -54.67 656.02 o -8 5 1 695.73 663.11 580.09 o -7 5 1 665.37 614.51 548.71 o -6 5 1 2525.97 2675.71 528.46 o -5 5 1 1103.18 189.31 402.93 o -4 5 1 4981.45 5471.89 390.78 o -3 5 1 15883.19 17206.34 471.77 o -2 5 1 6050.68 7529.04 331.05 o -1 5 1 2787.59 2672.67 256.13 o 0 5 1 4039.84 3075.55 249.55 o 1 5 1 29.11 385.72 228.80 o 2 5 1 88.25 437.35 226.77 o 3 5 1 412.54 809.90 269.29 o 4 5 1 21014.96 22548.64 640.83 o 5 5 1 2102.40 2043.99 511.25 o 6 5 1 1388.93 2168.51 552.76 o 7 5 1 94.80 446.46 612.49 o 8 5 1 1138.13 -324.97 737.01 o 9 5 1 968.74 519.35 770.42 o -9 6 1 8363.04 7800.35 867.61 o -8 6 1 5337.54 4374.48 675.25 o -7 6 1 3292.44 3372.22 605.40 o -6 6 1 32922.62 33415.48 925.31 o -5 6 1 3879.11 3986.74 481.89 o -4 6 1 34997.70 34461.27 757.26 o -3 6 1 4021.49 3240.61 319.91 o -2 6 1 18837.39 18666.18 499.10 o -1 6 1 17963.49 20208.03 463.67 o 0 6 1 54926.67 60776.23 1726.10 o 1 6 1 2542.87 2525.88 306.75 o 2 6 1 297.88 28.35 244.99 o 3 6 1 57957.15 56537.13 880.77 o 4 6 1 390.10 955.68 375.59 o 5 6 1 24971.10 22920.19 790.67 o 6 6 1 11647.09 11838.72 754.22 o 7 6 1 7079.45 6286.85 714.74 o 8 6 1 9691.06 9783.60 857.48 o 9 6 1 1317.16 833.19 751.18 o -9 7 1 112.63 289.54 630.71 o -8 7 1 52.81 -612.49 612.49 o -7 7 1 353.98 1570.19 491.00 o -6 7 1 32.78 -401.91 505.18 o -5 7 1 953.15 1030.60 436.33 o -4 7 1 334.54 133.63 306.75 o -3 7 1 147.22 -12.15 279.42 o -2 7 1 3798.87 3548.38 338.13 o -1 7 1 6501.54 6728.25 349.27 o 0 7 1 13113.52 13301.54 315.67 o 1 7 1 11706.87 11836.70 493.03 o 2 7 1 5000.19 5009.23 366.48 o 3 7 1 145.84 0.00 305.74 o 4 7 1 138.02 518.34 390.78 o 5 7 1 219.19 215.64 460.63 o 6 7 1 121.66 -170.08 506.19 o 7 7 1 2.61 0.00 558.83 o 8 7 1 204.09 -506.19 634.76 o -9 8 1 3391.29 4125.43 686.39 o -8 8 1 6570.87 6426.56 750.17 o -7 8 1 4878.90 4464.58 604.39 o -6 8 1 15205.00 15337.49 754.22 o -5 8 1 89.64 -18.22 434.31 o -4 8 1 30768.17 31804.79 763.33 o -3 8 1 133.03 -100.23 292.58 o -2 8 1 38634.44 37953.96 727.90 o -1 8 1 4391.65 3239.60 360.41 o 0 8 1 2272.16 1334.80 511.76 o 1 8 1 30842.08 25704.22 727.90 o 2 8 1 12591.60 10968.08 527.45 o 3 8 1 16519.17 15423.54 589.20 o 4 8 1 3994.91 4252.99 489.99 o 5 8 1 23439.01 21011.86 819.01 o 6 8 1 4534.07 3269.97 593.25 o 7 8 1 4827.26 5278.53 652.98 o 8 8 1 3877.52 5152.99 697.53 o -9 9 1 395.66 1287.74 632.73 o -8 9 1 1578.46 917.21 690.44 o -7 9 1 1737.61 883.80 575.03 o -6 9 1 950.19 1051.86 502.14 o -5 9 1 5205.23 5438.48 537.57 o -4 9 1 1322.05 1511.48 395.84 o -3 9 1 7683.26 7993.72 479.87 o -2 9 1 7142.69 5054.79 476.83 o -1 9 1 3954.58 2096.63 371.54 o 0 9 1 2939.10 1515.11 242.58 o 1 9 1 654.11 -25.31 367.49 o 2 9 1 11556.79 10503.40 544.66 o 3 9 1 543.95 179.19 385.72 o 4 9 1 1603.76 1642.07 439.37 o 5 9 1 1049.38 941.51 497.08 o 6 9 1 2295.36 2821.49 518.34 o 7 9 1 1370.43 2148.26 584.14 o 8 9 1 513.43 528.46 641.85 o -9 10 1 2621.08 1679.53 681.33 o -8 10 1 1121.78 1522.61 580.09 o -7 10 1 40.88 -553.77 553.77 o -6 10 1 6964.13 5984.15 638.81 o -5 10 1 2.92 -56.69 442.41 o -4 10 1 11757.82 11254.58 601.35 o -3 10 1 1209.53 1494.27 372.55 o -2 10 1 7267.22 6480.22 476.83 o -1 10 1 24065.89 21567.65 640.83 o 0 10 1 19950.45 16874.82 391.26 o 1 10 1 13641.01 11516.79 581.10 o 2 10 1 832.25 1092.35 359.39 o 3 10 1 18554.68 16559.43 688.42 o 4 10 1 175.53 -182.23 436.33 o 5 10 1 4574.50 4446.35 581.10 o 6 10 1 568.48 475.82 514.29 o 7 10 1 1765.90 1053.88 576.04 o 8 10 1 1214.42 600.34 664.12 o -8 11 1 1728.57 1698.77 646.91 o -7 11 1 6886.94 6655.36 695.50 o -6 11 1 968.28 1477.06 476.83 o -5 11 1 6343.64 6600.69 601.35 o -4 11 1 3.15 -415.07 415.07 o -3 11 1 6635.41 6697.88 550.73 o -2 11 1 18350.97 17166.86 646.91 o -1 11 1 15828.84 14276.52 599.33 o 0 11 1 40163.82 35007.29 549.08 o 1 11 1 14341.43 7307.33 750.17 o 2 11 1 14538.14 13253.01 679.30 o 3 11 1 83.81 -91.11 426.21 o 4 11 1 14219.52 14699.70 748.15 o 5 11 1 64.82 682.34 447.47 o 6 11 1 4381.79 4811.82 603.38 o 7 11 1 4120.63 4808.78 624.64 o 8 11 1 833.14 246.01 609.45 o -9 12 1 414.05 851.41 646.91 o -8 12 1 1643.08 1886.06 626.66 o -7 12 1 857.96 1095.39 530.48 o -6 12 1 78.44 -471.77 471.77 o -5 12 1 5.52 -441.40 450.51 o -4 12 1 2174.03 2235.33 458.61 o -3 12 1 1349.39 1570.19 413.05 o -2 12 1 7698.11 5593.38 519.35 o -1 12 1 626.04 68.84 347.24 o 0 12 1 1239.56 616.43 253.36 o 1 12 1 7578.15 7927.91 522.39 o 2 12 1 34.50 -423.17 423.17 o 3 12 1 1387.27 1170.31 485.94 o 4 12 1 408.79 839.26 459.62 o 5 12 1 407.32 1186.50 443.42 o 6 12 1 1030.38 825.09 538.58 o 7 12 1 206.10 142.74 508.21 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