#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/11/2011108.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_2011108_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 91.367 _cell_angle_gamma 90.000 _cell_length_a 10.1085 _cell_length_b 11.2053 _cell_length_c 14.0447 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fg1587VIIsup7.hkl _[local]_cod_data_source_block VII #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1715D MOKA 60KV100MA LNT MON 091097' _shelx_refln_list_code 4 _shelx_f_calc_maximum 499.31 _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 123182.32 129528.63 12102.52 o 2 0 0 8826.86 8909.65 1492.59 o 3 0 0 18703.68 21797.20 2805.08 o 4 0 0 2478.23 2531.99 305.12 o 5 0 0 2629.54 2853.41 359.64 o 6 0 0 9382.84 10894.21 1569.55 o 7 0 0 13086.10 16973.57 2313.54 o 8 0 0 13705.35 18501.41 1622.76 o 9 0 0 9122.12 11082.20 1466.84 o 10 0 0 16108.77 19443.21 2059.73 o 11 0 0 8973.91 12087.49 2567.39 o 12 0 0 3283.62 4872.38 992.88 o 13 0 0 178.66 283.21 96.83 o 1 1 0 4960.14 5988.65 747.53 o 2 1 0 41.17 36.92 17.00 o 3 1 0 8109.11 6957.29 240.14 o 4 1 0 3164.46 2957.47 341.29 o 5 1 0 638.09 597.55 46.01 o 6 1 0 525.73 521.32 56.61 o 7 1 0 1336.19 1540.03 76.01 o 8 1 0 86.03 -6.48 86.40 o 9 1 0 68.05 -33.02 65.47 o 10 1 0 213.95 198.75 72.60 o 11 1 0 435.92 611.42 87.61 o 12 1 0 244.91 245.34 79.03 o 13 1 0 448.05 689.40 177.24 o 0 2 0 61040.70 59143.93 244.26 o 1 2 0 44411.24 41957.61 6470.37 o 2 2 0 33946.06 31502.61 3978.26 o 3 2 0 9661.64 9224.75 923.13 o 4 2 0 2993.13 2904.20 57.86 o 5 2 0 11.97 47.04 36.00 o 6 2 0 4388.94 4314.43 134.35 o 7 2 0 12648.65 13218.43 164.27 o 8 2 0 13308.34 14829.40 544.10 o 9 2 0 9333.19 11332.94 1010.50 o 10 2 0 12339.37 14574.93 1438.59 o 11 2 0 8452.87 10250.50 1416.11 o 12 2 0 2703.93 3241.68 352.45 o 13 2 0 202.49 339.77 155.02 o 1 3 0 2424.39 2368.87 539.73 o 2 3 0 5871.70 6002.45 1077.87 o 3 3 0 4711.63 5018.19 656.79 o 4 3 0 4311.75 4391.16 68.58 o 5 3 0 11965.56 12934.81 783.11 o 6 3 0 5827.02 6252.68 99.43 o 7 3 0 1977.80 1758.51 71.91 o 8 3 0 52.81 61.60 61.42 o 9 3 0 0.21 -85.09 97.70 o 10 3 0 20.42 156.74 64.71 o 11 3 0 480.97 589.66 85.56 o 12 3 0 1243.09 1198.97 243.82 o 0 4 0 72546.80 70089.91 359.08 o 1 4 0 47757.51 47897.31 11104.20 o 2 4 0 19062.97 18732.63 2806.02 o 3 4 0 4176.36 3918.21 700.45 o 4 4 0 1613.64 1704.79 48.08 o 5 4 0 504.95 407.59 50.87 o 6 4 0 7010.19 6941.66 149.66 o 7 4 0 9417.00 9503.88 132.31 o 8 4 0 6009.24 6082.44 955.68 o 9 4 0 9538.19 10277.26 512.18 o 10 4 0 10628.11 10670.90 535.58 o 11 4 0 3895.42 4240.82 339.98 o 12 4 0 1097.21 1091.44 103.96 o 1 5 0 5659.12 5105.27 800.82 o 2 5 0 8446.23 8346.77 1220.78 o 3 5 0 10722.08 11026.45 1748.00 o 4 5 0 20334.34 21778.36 1612.70 o 5 5 0 22324.76 24026.53 353.16 o 6 5 0 12592.36 12632.93 621.95 o 7 5 0 6939.61 7168.35 218.87 o 8 5 0 2380.49 2183.85 314.54 o 9 5 0 36.25 26.28 53.91 o 10 5 0 762.77 634.45 79.39 o 11 5 0 1300.09 1284.69 143.83 o 12 5 0 2909.23 3242.77 267.81 o 0 6 0 22014.61 21106.44 247.94 o 1 6 0 15746.62 14906.83 2033.02 o 2 6 0 11155.03 11650.21 1318.99 o 3 6 0 3701.10 3779.80 470.48 o 4 6 0 6555.66 7081.75 551.40 o 5 6 0 1074.19 1035.49 49.49 o 6 6 0 3098.41 3062.19 111.15 o 7 6 0 4344.86 4173.09 390.28 o 8 6 0 3563.07 3437.73 457.68 o 9 6 0 2678.60 2760.21 347.38 o 10 6 0 3332.50 3290.39 545.64 o 11 6 0 1490.69 1430.30 97.75 o 1 7 0 3501.01 2886.96 536.26 o 2 7 0 13145.63 13271.50 1782.41 o 3 7 0 25802.21 28603.39 2349.11 o 4 7 0 25299.60 28420.04 372.18 o 5 7 0 24465.24 27352.89 2004.67 o 6 7 0 10768.24 12151.34 895.19 o 7 7 0 5501.62 5351.16 109.10 o 8 7 0 1318.08 1368.28 160.47 o 9 7 0 26.35 16.02 62.29 o 10 7 0 600.70 644.30 86.72 o 11 7 0 1609.44 1389.60 151.06 o 0 8 0 2577.93 2259.80 128.80 o 1 8 0 2500.63 1790.26 304.29 o 2 8 0 1366.00 1219.60 170.55 o 3 8 0 58.65 157.39 38.22 o 4 8 0 491.11 601.77 47.12 o 5 8 0 56.53 112.03 37.71 o 6 8 0 247.19 203.94 43.98 o 7 8 0 42.75 -1.59 120.33 o 8 8 0 359.28 409.57 97.00 o 9 8 0 538.22 491.68 134.93 o 10 8 0 598.79 641.74 68.30 o 1 9 0 3441.70 2738.43 554.59 o 2 9 0 14399.21 13781.03 2060.35 o 3 9 0 13571.44 13387.46 1470.66 o 4 9 0 8489.03 9736.34 279.67 o 5 9 0 20519.48 23468.66 2205.83 o 6 9 0 11208.17 11978.48 201.19 o 7 9 0 4879.52 5090.85 167.14 o 8 9 0 1900.41 1831.94 82.52 o 9 9 0 325.26 411.23 105.81 o 10 9 0 175.96 97.44 71.90 o 0 10 0 629.32 377.52 87.91 o 1 10 0 3.15 -12.58 52.72 o 2 10 0 358.89 241.51 113.46 o 3 10 0 395.29 382.17 74.66 o 4 10 0 173.95 240.03 77.59 o 5 10 0 104.72 70.40 71.56 o 6 10 0 11.38 101.20 78.01 o 7 10 0 11.34 5.66 52.98 o 8 10 0 3.38 21.82 59.50 o 9 10 0 5.55 49.01 62.37 o 1 11 0 5252.89 3785.77 322.08 o 2 11 0 12614.16 9856.30 1464.69 o 3 11 0 18055.09 17147.82 1876.93 o 4 11 0 15581.72 16795.52 1097.98 o 5 11 0 11189.54 12107.82 761.60 o 6 11 0 7845.01 8132.02 528.04 o 7 11 0 3778.80 3661.76 168.71 o 8 11 0 904.24 786.66 80.76 o 0 12 0 2428.13 2123.45 155.46 o 1 12 0 976.09 1024.98 91.98 o 2 12 0 486.75 534.03 161.09 o 3 12 0 459.76 467.60 70.32 o 4 12 0 8.45 -9.12 183.94 o 5 12 0 265.41 268.37 101.10 o 6 12 0 805.35 928.19 75.29 o 7 12 0 1368.55 1519.00 81.18 o 1 13 0 1077.28 912.69 110.58 o 2 13 0 2953.81 2639.10 271.24 o 3 13 0 5399.02 4951.23 211.99 o 4 13 0 6323.37 6758.86 151.32 o 5 13 0 5113.28 5906.95 203.51 o 0 14 0 2790.33 2479.21 184.91 o 1 14 0 2934.18 2468.51 133.20 o 2 14 0 2203.40 1978.08 158.34 o 3 14 0 626.36 664.00 219.45 o -13 1 1 2791.55 3586.67 666.44 o -12 1 1 7389.27 8689.95 1256.01 o -11 1 1 9220.12 11305.84 1573.24 o -10 1 1 9970.46 12259.00 1195.96 o -9 1 1 6781.64 7988.21 820.62 o -8 1 1 619.49 727.75 113.79 o -7 1 1 221.55 525.39 78.62 o -6 1 1 3819.97 3392.33 93.20 o -5 1 1 15366.54 14731.08 440.58 o -4 1 1 66554.30 71263.55 2569.23 o -3 1 1 67969.84 79311.12 8061.47 o -2 1 1 79881.34 101159.39 16512.54 o -1 1 1 57940.04 69515.89 3883.88 o 0 1 1 64747.99 80438.87 10138.50 o 1 1 1 27112.36 22290.38 4032.79 o 2 1 1 69.21 211.68 64.81 o 3 1 1 68.39 426.80 156.20 o 4 1 1 13904.89 12738.47 3622.53 o 5 1 1 33074.59 36634.31 7653.19 o 6 1 1 33907.86 42978.53 8739.60 o 7 1 1 19802.13 25528.90 4728.03 o 8 1 1 22505.98 29034.10 4713.09 o 9 1 1 9780.03 12107.20 1542.40 o 10 1 1 1930.26 2524.08 389.85 o 11 1 1 325.76 525.97 133.29 o 12 1 1 544.23 641.86 85.32 o 13 1 1 1311.60 1822.89 119.09 o -12 2 1 53.05 65.58 77.98 o -11 2 1 48.21 118.97 72.64 o -10 2 1 369.01 452.22 76.53 o -9 2 1 857.51 908.32 95.72 o -8 2 1 1067.12 1115.20 71.10 o -7 2 1 3377.64 3369.58 94.55 o -6 2 1 3143.90 3119.73 81.59 o -5 2 1 11402.48 11449.65 447.79 o -4 2 1 7102.41 7397.28 79.44 o -3 2 1 146.80 93.93 35.27 o -2 2 1 116.73 99.23 31.30 o -1 2 1 6446.73 7224.54 498.54 o 0 2 1 86.20 168.83 84.22 o 1 2 1 3069.25 2751.02 623.37 o 2 2 1 11243.47 9190.75 2312.77 o 3 2 1 4543.12 3818.31 816.93 o 4 2 1 117.09 190.62 31.68 o 5 2 1 1403.60 1301.73 70.68 o 6 2 1 941.44 908.26 57.72 o 7 2 1 29.34 68.91 58.95 o 8 2 1 204.28 363.24 65.43 o 9 2 1 3423.53 4508.38 732.73 o 10 2 1 2256.70 2849.51 388.19 o 11 2 1 1137.09 1601.58 288.52 o 12 2 1 867.78 1091.46 282.27 o -12 3 1 4980.50 5705.04 677.18 o -11 3 1 7581.84 8318.80 1029.22 o -10 3 1 8040.21 8499.70 264.51 o -9 3 1 4822.97 5110.27 172.53 o -8 3 1 391.09 391.30 58.84 o -7 3 1 60.65 19.30 57.01 o -6 3 1 1533.79 1371.00 221.55 o -5 3 1 10809.42 11054.83 375.42 o -4 3 1 21722.67 22437.66 689.53 o -3 3 1 44253.04 50718.40 4049.67 o -2 3 1 49419.48 69734.07 8601.72 o -1 3 1 35438.57 41482.58 3497.44 o 0 3 1 27580.86 26810.51 3424.56 o 1 3 1 8276.44 7465.93 2123.47 o 2 3 1 71.79 167.41 76.41 o 3 3 1 10396.50 9584.80 1847.38 o 4 3 1 14490.41 13524.93 1072.32 o 5 3 1 9380.61 9983.84 197.96 o 6 3 1 14224.66 14323.21 566.55 o 7 3 1 19793.42 19680.29 199.40 o 8 3 1 10278.57 10554.87 356.33 o 9 3 1 4123.49 5053.81 440.98 o 10 3 1 3939.76 4763.01 563.28 o 11 3 1 289.04 268.68 78.96 o 12 3 1 287.56 273.51 88.53 o -12 4 1 117.01 114.53 76.97 o -11 4 1 219.39 327.41 72.41 o -10 4 1 696.62 786.38 76.64 o -9 4 1 1860.26 1893.61 506.26 o -8 4 1 5485.10 4858.46 520.57 o -7 4 1 7764.55 7758.22 371.32 o -6 4 1 7218.84 7322.40 181.42 o -5 4 1 7202.36 7193.58 553.00 o -4 4 1 5358.27 5224.06 73.38 o -3 4 1 688.87 567.87 63.84 o -2 4 1 562.32 540.42 69.57 o -1 4 1 13967.72 14418.24 402.27 o 0 4 1 39196.02 34737.08 1203.70 o 1 4 1 12619.87 11559.63 1865.45 o 2 4 1 5867.28 6684.25 1527.04 o 3 4 1 13733.74 14047.52 2261.32 o 4 4 1 5745.23 5028.94 525.78 o 5 4 1 2256.45 2018.38 84.15 o 6 4 1 1376.22 1501.13 66.37 o 7 4 1 40.02 84.95 47.04 o 8 4 1 122.66 136.44 55.38 o 9 4 1 928.79 763.07 72.78 o 10 4 1 3512.28 3611.08 225.01 o 11 4 1 3274.34 4052.85 638.24 o 12 4 1 1644.28 2015.13 119.31 o -12 5 1 2069.28 2438.46 318.71 o -11 5 1 3862.93 3938.89 125.99 o -10 5 1 5562.72 4761.05 470.52 o -9 5 1 1068.06 977.87 71.97 o -8 5 1 39.12 189.23 47.40 o -7 5 1 124.31 62.33 100.51 o -6 5 1 859.27 959.71 225.01 o -5 5 1 7777.68 8497.34 623.59 o -4 5 1 18374.21 19438.53 201.31 o -3 5 1 24233.65 24819.55 258.44 o -2 5 1 45207.69 48999.42 195.07 o -1 5 1 40923.56 43926.90 2453.00 o 0 5 1 18920.77 16573.01 1774.48 o 1 5 1 6464.50 6399.86 1282.53 o 2 5 1 185.97 250.32 68.63 o 3 5 1 796.24 975.07 148.57 o 4 5 1 1949.61 1680.63 175.75 o 5 5 1 11871.21 12105.20 566.79 o 6 5 1 18004.26 18118.88 171.44 o 7 5 1 8527.05 7618.13 640.17 o 8 5 1 6423.96 6501.12 125.52 o 9 5 1 5693.59 5459.10 828.65 o 10 5 1 2497.13 2542.06 197.28 o 11 5 1 47.06 76.66 72.51 o 12 5 1 354.57 635.49 90.81 o -11 6 1 290.50 387.41 74.21 o -10 6 1 1716.31 1649.66 84.74 o -9 6 1 4636.23 4091.81 451.20 o -8 6 1 11280.57 10993.02 396.02 o -7 6 1 13375.02 13896.59 380.03 o -6 6 1 10600.46 11175.43 221.84 o -5 6 1 15441.00 16574.86 1432.87 o -4 6 1 15595.52 16390.40 137.83 o -3 6 1 1882.09 1778.10 51.99 o -2 6 1 412.75 448.98 35.13 o -1 6 1 8253.12 8999.55 226.58 o 0 6 1 22695.42 20512.08 2336.48 o 1 6 1 34462.89 29603.55 4107.06 o 2 6 1 35496.34 35471.26 7539.15 o 3 6 1 25937.61 27525.94 4240.06 o 4 6 1 16596.38 18525.41 1605.89 o 5 6 1 9015.62 9133.70 116.07 o 6 6 1 606.45 628.52 50.51 o 7 6 1 23.69 48.17 105.78 o 8 6 1 920.12 764.54 116.90 o 9 6 1 5340.17 5317.71 557.59 o 10 6 1 6902.33 6676.48 504.05 o 11 6 1 5144.17 5246.85 219.17 o -11 7 1 795.82 845.48 84.64 o -10 7 1 945.94 802.22 103.80 o -9 7 1 89.34 97.25 72.29 o -8 7 1 11.63 -53.95 129.00 o -7 7 1 15.23 -95.20 112.25 o -6 7 1 497.28 658.49 53.21 o -5 7 1 1713.78 1811.24 114.66 o -4 7 1 8351.44 9058.51 459.68 o -3 7 1 10134.60 11302.65 983.01 o -2 7 1 9304.27 9427.70 441.42 o -1 7 1 5105.15 3855.66 655.86 o 0 7 1 4480.91 3902.20 95.82 o 1 7 1 781.38 682.98 90.60 o 2 7 1 134.31 192.21 43.20 o 3 7 1 542.29 558.72 116.14 o 4 7 1 1825.41 1896.58 241.31 o 5 7 1 93.37 174.02 53.48 o 6 7 1 885.26 786.42 54.11 o 7 7 1 3744.74 3451.81 167.93 o 8 7 1 2050.75 2009.90 91.40 o 9 7 1 1085.06 1220.25 78.67 o 10 7 1 755.49 774.21 95.85 o 11 7 1 168.30 294.15 81.42 o -10 8 1 2136.45 2217.74 239.27 o -9 8 1 7815.07 7785.09 329.95 o -8 8 1 7583.48 7628.16 131.70 o -7 8 1 13597.04 14684.49 629.67 o -6 8 1 13990.13 15558.14 1064.23 o -5 8 1 11214.84 11935.72 1082.09 o -4 8 1 7481.03 7711.54 1008.84 o -3 8 1 1485.63 1591.74 96.68 o -2 8 1 71.36 97.35 41.55 o -1 8 1 5707.07 4786.73 814.82 o 0 8 1 13718.84 12975.60 168.74 o 1 8 1 26439.09 24063.42 2709.59 o 2 8 1 21669.13 21979.28 3303.66 o 3 8 1 23141.73 25088.88 3471.93 o 4 8 1 8258.72 8744.94 830.18 o 5 8 1 2247.69 2495.87 72.30 o 6 8 1 1604.27 1670.00 71.66 o 7 8 1 144.63 155.03 48.85 o 8 8 1 1340.45 1354.94 71.36 o 9 8 1 3646.12 3531.23 288.35 o 10 8 1 5770.40 5359.25 540.64 o -10 9 1 17.99 -25.56 68.88 o -9 9 1 0.53 96.60 55.89 o -8 9 1 9.76 36.34 71.70 o -7 9 1 12.55 -10.81 48.07 o -6 9 1 374.80 370.85 115.66 o -5 9 1 41.26 124.64 136.35 o -4 9 1 3606.47 3300.71 428.59 o -3 9 1 1517.36 1428.45 64.51 o -2 9 1 23.28 85.55 49.37 o -1 9 1 577.25 667.19 208.02 o 0 9 1 977.78 730.98 70.04 o 1 9 1 2.72 29.01 136.63 o 2 9 1 229.82 365.39 54.70 o 3 9 1 10.03 10.86 98.73 o 4 9 1 252.49 371.92 66.42 o 5 9 1 66.77 91.83 54.51 o 6 9 1 522.13 679.43 52.87 o 7 9 1 250.29 330.14 94.93 o 8 9 1 464.59 629.69 62.08 o 9 9 1 236.99 281.13 74.94 o 10 9 1 8.18 85.82 71.55 o -9 10 1 5810.96 5576.37 146.07 o -8 10 1 7823.90 7507.93 435.55 o -7 10 1 11322.59 12086.19 934.96 o -6 10 1 11746.67 12275.19 163.32 o -5 10 1 10307.91 11302.29 999.06 o -4 10 1 5512.28 5583.12 729.23 o -3 10 1 421.70 346.65 72.31 o -2 10 1 613.32 509.65 61.38 o -1 10 1 6731.91 4842.12 880.89 o 0 10 1 10692.86 9570.89 296.14 o 1 10 1 17910.19 15413.97 1227.87 o 2 10 1 22830.50 20031.72 3009.07 o 3 10 1 22238.19 22656.57 2398.42 o 4 10 1 12853.23 13141.47 868.48 o 5 10 1 6130.41 6537.85 378.85 o 6 10 1 1246.03 1251.54 67.87 o 7 10 1 67.93 29.02 59.21 o 8 10 1 1157.71 1086.60 95.14 o 9 10 1 3675.08 3682.76 161.60 o -8 11 1 76.73 109.46 58.40 o -7 11 1 180.16 112.23 85.08 o -6 11 1 9.17 20.97 54.53 o -5 11 1 90.34 117.85 54.36 o -4 11 1 466.33 508.40 104.35 o -3 11 1 619.60 563.08 68.63 o -2 11 1 606.91 667.99 133.91 o -1 11 1 62.94 33.07 75.37 o 0 11 1 100.52 139.53 76.26 o 1 11 1 107.84 149.75 67.23 o 2 11 1 28.69 36.49 62.35 o 3 11 1 62.92 83.03 58.80 o 4 11 1 650.77 695.92 75.85 o 5 11 1 654.85 799.50 65.30 o 6 11 1 379.97 295.49 104.05 o 7 11 1 275.42 245.76 63.01 o 8 11 1 263.39 420.73 163.40 o -7 12 1 6554.07 7204.96 229.10 o -6 12 1 7491.54 8185.96 534.83 o -5 12 1 5071.91 5229.12 294.10 o -4 12 1 2450.06 2662.54 276.45 o -3 12 1 562.24 511.23 69.56 o -2 12 1 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