#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2101944.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_2101944_Fobs loop_ _publ_author_name 'Beck, J.' 'Wolf, F.' _publ_section_title ; Three New Polymorphic Forms of Molybdenum Pentachloride ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 895 _journal_page_last 903 _journal_volume 53 _journal_year 1997 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 1016.00 _[local]_cod_data_source_file jz0002dmocl5sup4.hkl _[local]_cod_data_source_block dmocl5 #BEGIN Tags that were not found in dictionaries: _shelx_title ' d-MoCl5 in P21/c nach AK und EXTI' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 6024.08 5819.89 95.03 o 2 0 0 12472.42 13140.71 101.77 o 3 0 0 471.81 545.44 26.85 o 4 0 0 4165.59 4820.71 75.46 o 5 0 0 197019.22 187655.19 1829.70 o 6 0 0 427.19 245.85 29.61 o 7 0 0 8961.45 9111.50 134.68 o 8 0 0 21.78 2.67 43.36 o 9 0 0 1188.71 1143.78 41.75 o 10 0 0 10869.60 10498.38 227.69 o 11 0 0 89.85 11.63 32.48 o 12 0 0 1437.58 1472.03 51.44 o 1 1 0 879.71 1021.56 13.41 o 2 1 0 33341.07 34686.66 113.92 o 3 1 0 7480.76 7517.05 57.99 o 4 1 0 3404.32 4056.29 48.88 o 5 1 0 2295.27 2218.57 41.48 o 6 1 0 2.62 -26.88 17.76 o 7 1 0 8322.48 8265.15 122.96 o 8 1 0 68.28 65.00 17.08 o 9 1 0 2279.83 2333.16 44.88 o 10 1 0 537.00 523.57 17.78 o 11 1 0 2.18 30.33 24.99 o 12 1 0 632.48 595.85 33.59 o 0 2 0 74.03 283.00 27.84 o 1 2 0 33.90 38.02 6.42 o 2 2 0 0.68 -3.02 10.85 o 3 2 0 25.08 32.82 15.18 o 4 2 0 13.42 19.75 14.01 o 5 2 0 68.46 48.28 16.56 o 6 2 0 18.53 28.26 18.25 o 7 2 0 0.75 13.72 21.38 o 8 2 0 43.67 34.05 23.70 o 9 2 0 4.82 23.70 21.66 o 10 2 0 23.65 25.63 22.88 o 11 2 0 18.00 18.14 35.26 o 12 2 0 0.02 -39.03 31.20 o 1 3 0 478.86 489.96 10.08 o 2 3 0 18559.80 19022.34 155.62 o 3 3 0 12374.47 12161.17 107.50 o 4 3 0 6985.49 7182.03 63.22 o 5 3 0 51.30 59.87 14.31 o 6 3 0 448.90 410.46 12.60 o 7 3 0 3613.48 3823.37 67.34 o 8 3 0 643.56 610.28 17.46 o 9 3 0 3510.34 3585.47 74.26 o 10 3 0 3.94 20.83 23.44 o 11 3 0 81.18 119.17 28.56 o 12 3 0 288.59 232.17 46.68 o 0 4 0 40820.59 26731.45 277.56 o 1 4 0 622.07 529.27 10.91 o 2 4 0 5999.05 6507.23 48.95 o 3 4 0 819.71 920.00 20.11 o 4 4 0 13159.46 12905.35 88.88 o 5 4 0 6998.90 4349.53 56.53 o 6 4 0 9966.01 10066.58 94.26 o 7 4 0 3502.88 3656.46 66.04 o 8 4 0 0.01 15.67 31.92 o 9 4 0 2941.26 2989.10 80.69 o 10 4 0 467.84 565.11 18.70 o 11 4 0 6641.52 7298.38 166.59 o 12 4 0 595.52 571.35 43.19 o 1 5 0 52.89 74.50 8.57 o 2 5 0 15235.40 15920.56 84.09 o 3 5 0 8478.01 8583.79 68.13 o 4 5 0 4984.38 5242.65 58.86 o 5 5 0 10.97 -9.36 20.46 o 6 5 0 598.03 594.63 21.16 o 7 5 0 3749.41 3925.80 69.23 o 8 5 0 396.05 415.82 15.62 o 9 5 0 3469.36 3460.31 74.74 o 10 5 0 1.02 -57.28 41.56 o 11 5 0 67.66 37.49 21.27 o 12 5 0 267.89 254.51 56.92 o 0 6 0 21.13 52.97 11.86 o 1 6 0 26.81 32.73 11.03 o 2 6 0 19.97 36.62 11.80 o 3 6 0 199.78 202.23 8.36 o 4 6 0 86.56 105.78 10.96 o 5 6 0 4.71 28.20 17.48 o 6 6 0 0.12 3.12 21.97 o 7 6 0 40.58 6.78 31.50 o 8 6 0 41.96 69.89 22.55 o 9 6 0 27.28 -57.55 33.10 o 10 6 0 33.60 47.93 34.71 o 11 6 0 1.58 -38.64 26.86 o 1 7 0 557.92 603.97 19.39 o 2 7 0 7279.25 7440.29 66.11 o 3 7 0 1244.32 1315.43 28.23 o 4 7 0 1556.61 1624.38 44.84 o 5 7 0 150.99 148.56 12.56 o 6 7 0 82.75 94.30 15.04 o 7 7 0 3527.55 3579.71 67.67 o 8 7 0 77.53 44.50 18.39 o 9 7 0 1180.00 1197.10 28.43 o 10 7 0 14.40 34.12 27.94 o 11 7 0 17.49 82.21 29.64 o 0 8 0 120380.19 120105.20 498.57 o 1 8 0 1075.80 1039.27 24.27 o 2 8 0 2539.55 2620.59 43.24 o 3 8 0 103.21 130.05 13.14 o 4 8 0 1741.67 1721.56 41.59 o 5 8 0 45863.92 45873.31 418.29 o 6 8 0 19.86 37.55 19.30 o 7 8 0 3153.89 3231.47 72.74 o 8 8 0 8.84 -12.12 20.79 o 9 8 0 654.20 630.27 25.14 o 10 8 0 3277.13 3740.88 115.76 o 11 8 0 140.04 79.72 31.77 o 1 9 0 15.67 17.04 15.58 o 2 9 0 6771.75 6856.22 101.09 o 3 9 0 2039.13 2047.65 63.78 o 4 9 0 1003.76 1011.24 24.34 o 5 9 0 1078.62 990.90 24.50 o 6 9 0 95.82 96.72 22.61 o 7 9 0 2509.42 2579.44 67.59 o 8 9 0 37.66 -7.51 22.44 o 9 9 0 1076.09 992.42 26.53 o 10 9 0 406.33 470.29 23.49 o 0 10 0 587.93 595.09 21.29 o 1 10 0 328.57 340.07 11.94 o 2 10 0 19.52 4.60 17.13 o 3 10 0 27.72 36.11 16.99 o 4 10 0 265.77 269.37 12.08 o 5 10 0 256.59 259.34 13.25 o 6 10 0 16.36 -4.08 27.27 o 7 10 0 52.66 7.56 20.03 o 8 10 0 52.08 86.90 24.36 o 9 10 0 16.10 19.02 26.32 o 10 10 0 16.11 -7.49 28.48 o 1 11 0 325.91 351.64 16.62 o 2 11 0 2524.67 2475.28 52.63 o 3 11 0 1834.25 1914.80 57.42 o 4 11 0 1291.04 1277.52 28.68 o 5 11 0 28.47 57.96 20.22 o 6 11 0 1.27 1.27 19.96 o 7 11 0 815.34 802.68 28.14 o 8 11 0 153.80 239.87 53.54 o 9 11 0 708.29 690.84 22.71 o 0 12 0 124.40 253.82 80.28 o 1 12 0 116.37 135.75 15.69 o 2 12 0 1052.31 1005.49 25.66 o 3 12 0 184.82 174.41 14.19 o 4 12 0 1562.94 1642.41 35.62 o 5 12 0 95.29 52.15 33.49 o 6 12 0 1130.81 1117.83 27.81 o 7 12 0 867.73 782.66 23.36 o 8 12 0 2.11 67.79 32.30 o 1 13 0 0.19 4.55 19.28 o 2 13 0 2895.43 2711.14 82.03 o 3 13 0 1661.78 1734.88 37.10 o 4 13 0 510.46 444.01 16.20 o 5 13 0 28.75 21.19 21.05 o 6 13 0 102.24 91.23 26.39 o 7 13 0 1001.90 990.25 48.97 o 0 14 0 0.91 -11.86 26.31 o 1 14 0 2.97 8.31 19.57 o 2 14 0 16.51 17.73 22.49 o 3 14 0 138.26 122.32 25.75 o 4 14 0 29.61 -5.95 26.94 o 5 14 0 2.94 48.71 36.07 o 6 14 0 11.68 58.55 30.32 o 1 15 0 69.44 3.55 26.34 o 2 15 0 475.79 487.61 29.02 o 3 15 0 102.21 111.98 21.44 o 4 15 0 157.36 149.49 23.02 o 5 15 0 1.23 -22.97 42.75 o 0 16 0 3872.09 4247.48 126.82 o 1 16 0 45.16 75.51 19.33 o 2 16 0 177.17 158.17 26.30 o 3 16 0 12.03 25.06 25.96 o -12 1 1 1005.43 993.75 34.00 o -11 1 1 0.97 -20.81 72.50 o -10 1 1 825.21 806.82 28.20 o -9 1 1 1273.30 1253.78 42.52 o -8 1 1 15.61 71.11 30.93 o -7 1 1 9070.37 9167.93 130.12 o -6 1 1 334.42 353.08 35.91 o -5 1 1 2739.83 2526.66 59.27 o -4 1 1 315.44 541.91 17.59 o -3 1 1 10239.40 11122.48 93.61 o -2 1 1 22420.67 23109.44 118.72 o -1 1 1 6944.26 7234.26 47.54 o 0 1 1 124.05 115.48 4.84 o 1 1 1 4.82 37.43 16.41 o 2 1 1 32232.63 33871.37 169.84 o 3 1 1 1342.24 1277.97 39.92 o 4 1 1 7993.16 8583.25 102.40 o 5 1 1 3134.60 2669.95 66.34 o 6 1 1 0.45 24.87 28.89 o 7 1 1 6343.27 6184.67 254.55 o 8 1 1 650.11 668.14 25.50 o 9 1 1 2602.95 2519.73 124.29 o 10 1 1 494.73 487.20 34.29 o 11 1 1 1.04 -10.09 38.45 o 12 1 1 315.40 287.93 26.31 o -12 2 1 1408.22 1387.67 44.50 o -11 2 1 853.40 815.34 34.89 o -10 2 1 4331.46 4492.46 184.86 o -9 2 1 1918.77 1980.75 54.61 o -8 2 1 1.08 21.34 29.83 o -7 2 1 5339.65 5649.32 102.10 o -6 2 1 183.05 138.14 49.08 o -5 2 1 41916.92 43509.92 256.72 o -4 2 1 3654.91 3757.12 64.00 o -3 2 1 1726.20 1849.20 40.17 o -2 2 1 5217.51 5673.37 111.51 o -1 2 1 20128.52 20027.15 199.63 o 0 2 1 101487.83 116420.27 1062.89 o 1 2 1 968.80 1236.41 31.34 o 2 2 1 11320.52 11829.28 97.00 o 3 2 1 242.49 318.57 23.30 o 4 2 1 15238.04 15419.99 287.35 o 5 2 1 16912.55 16865.40 202.80 o 6 2 1 7739.95 8363.74 156.47 o 7 2 1 4610.45 4551.87 105.27 o 8 2 1 54.48 84.11 22.45 o 9 2 1 1878.88 1930.78 82.94 o 10 2 1 388.92 343.95 24.71 o 11 2 1 3361.49 3046.13 82.59 o 12 2 1 382.88 331.74 76.63 o -12 3 1 603.05 591.71 28.81 o -11 3 1 26.67 -56.39 31.49 o -10 3 1 39.29 -16.68 64.59 o -9 3 1 3060.73 3240.85 95.50 o -8 3 1 3649.32 3539.49 92.31 o -7 3 1 5164.05 5354.13 119.70 o -6 3 1 17.67 12.53 33.40 o -5 3 1 39.45 89.83 14.54 o -4 3 1 3246.12 3517.16 61.61 o -3 3 1 24847.59 24605.82 145.59 o -2 3 1 16161.68 17047.77 108.66 o -1 3 1 4571.51 4726.65 116.37 o 0 3 1 498.09 468.48 14.37 o 1 3 1 671.79 629.51 15.88 o 2 3 1 16750.73 17961.03 121.82 o 3 3 1 4158.43 3843.31 60.72 o 4 3 1 12900.68 13520.37 128.02 o 5 3 1 0.18 -13.05 22.43 o 6 3 1 1421.34 1377.73 41.00 o 7 3 1 1489.91 1577.55 47.82 o 8 3 1 68.55 54.56 38.38 o 9 3 1 4343.50 4227.54 118.40 o 10 3 1 125.53 162.36 41.80 o 11 3 1 49.78 63.04 46.25 o 12 3 1 37.79 0.60 36.79 o -12 4 1 3.28 -50.19 36.35 o -11 4 1 27.05 43.50 33.56 o -10 4 1 0.01 59.83 35.44 o -9 4 1 3.51 -32.67 28.86 o -8 4 1 286.45 309.69 45.86 o -7 4 1 54.56 44.83 28.77 o -6 4 1 151.30 127.40 19.48 o -5 4 1 5.74 8.91 19.86 o -4 4 1 40.37 44.53 20.36 o -3 4 1 2242.45 2075.79 54.79 o -2 4 1 1861.67 1695.78 36.75 o -1 4 1 361.35 285.68 10.26 o 0 4 1 8.56 -4.39 14.94 o 1 4 1 16.50 14.42 15.53 o 2 4 1 2730.05 2583.52 46.62 o 3 4 1 2501.42 2343.27 69.68 o 4 4 1 45.56 62.34 21.68 o 5 4 1 44.10 14.60 24.38 o 6 4 1 8.29 -6.88 27.86 o 7 4 1 459.67 476.94 58.77 o 8 4 1 493.90 560.91 25.28 o 9 4 1 3.76 9.24 51.56 o 10 4 1 15.20 -126.09 54.19 o 11 4 1 10.43 -18.25 131.24 o -12 5 1 422.10 445.27 28.13 o -11 5 1 56.61 93.69 41.75 o -10 5 1 6.35 28.76 32.86 o -9 5 1 2333.52 2316.33 142.46 o -8 5 1 3385.12 3359.18 97.82 o -7 5 1 2651.09 2665.87 78.56 o -6 5 1 244.86 194.74 14.37 o -5 5 1 64.83 72.65 19.48 o -4 5 1 2689.19 2831.96 59.02 o -3 5 1 19412.47 19372.78 484.78 o -2 5 1 5923.54 6027.29 120.20 o -1 5 1 565.04 718.33 19.05 o 0 5 1 17.84 30.64 14.43 o 1 5 1 30.46 49.87 16.12 o 2 5 1 16429.08 16809.89 127.21 o 3 5 1 1255.91 1234.73 50.52 o 4 5 1 5240.88 5547.30 88.03 o 5 5 1 496.39 421.72 16.22 o 6 5 1 429.24 413.39 20.47 o 7 5 1 2576.86 2582.22 129.48 o 8 5 1 76.94 116.99 34.44 o 9 5 1 2423.61 2521.59 69.43 o 10 5 1 358.02 372.35 47.33 o 11 5 1 9.10 -32.64 40.80 o -11 6 1 1361.49 1457.09 90.05 o -10 6 1 1113.95 1122.96 48.83 o -9 6 1 1285.67 1318.21 44.27 o -8 6 1 68.90 54.25 32.45 o -7 6 1 3040.10 3044.11 82.88 o -6 6 1 482.66 547.08 28.58 o -5 6 1 8804.40 9977.94 129.78 o -4 6 1 1855.30 1917.17 118.29 o -3 6 1 2382.44 2363.48 52.11 o -2 6 1 1213.28 1375.31 39.24 o -1 6 1 1952.00 2054.16 44.41 o 0 6 1 12596.50 13700.31 294.95 o 1 6 1 686.24 705.53 21.36 o 2 6 1 9151.60 9245.64 99.98 o 3 6 1 31.15 12.72 28.86 o 4 6 1 4546.30 4714.79 84.72 o 5 6 1 1500.90 1652.02 49.22 o 6 6 1 5103.38 5236.86 109.52 o 7 6 1 4385.24 4399.69 110.64 o 8 6 1 0.50 -34.17 30.99 o 9 6 1 1018.16 953.52 83.29 o 10 6 1 31.22 115.26 43.59 o 11 6 1 2364.90 2331.49 76.29 o -11 7 1 30.09 -22.12 165.66 o -10 7 1 400.94 372.94 24.97 o -9 7 1 979.56 860.61 31.56 o -8 7 1 170.83 177.61 16.45 o -7 7 1 4484.10 4445.03 140.81 o -6 7 1 47.57 60.36 29.06 o -5 7 1 950.98 875.23 31.24 o -4 7 1 113.31 138.47 17.73 o -3 7 1 7514.97 7909.47 168.56 o -2 7 1 6549.98 6540.50 85.41 o -1 7 1 404.71 497.27 43.53 o 0 7 1 53.18 42.93 27.83 o 1 7 1 234.55 228.55 18.61 o 2 7 1 16841.13 17327.94 159.15 o 3 7 1 146.21 159.76 11.18 o 4 7 1 2401.25 2589.61 67.02 o 5 7 1 1249.73 1230.02 37.70 o 6 7 1 76.65 97.50 31.99 o 7 7 1 4641.26 4699.24 184.85 o 8 7 1 714.91 725.15 74.76 o 9 7 1 1486.39 1426.79 46.12 o 10 7 1 211.64 190.73 33.01 o 11 7 1 0.09 11.59 101.50 o -11 8 1 11.90 -30.22 94.03 o -10 8 1 8.21 -36.81 36.03 o -9 8 1 70.83 53.04 74.26 o -8 8 1 1318.33 1345.23 48.57 o -7 8 1 227.46 188.59 18.31 o -6 8 1 461.68 444.55 20.28 o -5 8 1 208.82 194.19 44.25 o -4 8 1 237.80 254.77 19.05 o -3 8 1 3734.43 3388.37 75.73 o -2 8 1 932.67 827.26 26.03 o -1 8 1 1663.32 1527.98 47.46 o 0 8 1 589.14 548.15 33.28 o 1 8 1 70.87 70.47 22.99 o 2 8 1 1945.47 1683.91 118.28 o 3 8 1 815.02 685.78 31.24 o 4 8 1 638.11 661.55 28.44 o 5 8 1 162.88 207.06 44.68 o 6 8 1 3.02 17.20 27.70 o 7 8 1 145.30 133.76 22.49 o 8 8 1 205.68 250.77 22.03 o 9 8 1 20.91 15.27 63.86 o 10 8 1 0.01 100.85 46.89 o -10 9 1 166.53 101.04 68.70 o -9 9 1 528.38 512.57 27.11 o -8 9 1 0.96 36.59 38.67 o -7 9 1 2523.73 2519.21 82.75 o -6 9 1 983.66 985.34 34.92 o -5 9 1 283.01 274.93 16.26 o -4 9 1 377.25 482.95 48.36 o -3 9 1 987.42 1114.74 54.71 o -2 9 1 3528.36 3407.91 93.50 o -1 9 1 3576.60 3448.51 73.19 o 0 9 1 138.41 126.71 12.22 o 1 9 1 80.74 114.42 13.92 o 2 9 1 2856.39 3052.82 99.58 o 3 9 1 271.08 317.38 17.73 o 4 9 1 3221.11 3211.83 82.52 o 5 9 1 743.90 687.44 31.97 o 6 9 1 2.76 -23.53 27.39 o 7 9 1 961.55 933.06 31.71 o 8 9 1 210.51 110.05 61.53 o 9 9 1 989.45 1011.33 84.45 o 10 9 1 104.23 207.26 35.01 o -10 10 1 2272.40 2574.73 74.64 o -9 10 1 609.94 587.68 62.43 o -8 10 1 1.87 -121.11 67.96 o -7 10 1 1408.18 1321.30 44.74 o -6 10 1 508.83 591.75 25.29 o -5 10 1 15773.73 16062.20 258.96 o -4 10 1 864.32 837.71 28.35 o -3 10 1 139.82 157.42 15.53 o -2 10 1 1112.65 1106.25 35.37 o -1 10 1 5508.61 5471.69 109.66 o 0 10 1 25842.24 26540.50 361.50 o 1 10 1 65.10 82.22 17.16 o 2 10 1 1309.38 1362.51 40.35 o 3 10 1 185.83 185.49 16.48 o 4 10 1 4630.28 4492.59 104.27 o 5 10 1 8553.06 8733.83 149.55 o 6 10 1 1747.31 1667.76 83.06 o 7 10 1 863.02 819.10 31.35 o 8 10 1 59.22 45.50 36.33 o 9 10 1 685.63 692.60 62.00 o -9 11 1 703.59 657.23 30.12 o -8 11 1 612.94 678.86 33.12 o -7 11 1 1600.82 1617.37 52.43 o -6 11 1 19.45 -26.96 43.50 o -5 11 1 62.67 53.99 29.27 o -4 11 1 355.28 362.41 18.95 o -3 11 1 3722.49 3659.03 89.15 o -2 11 1 3462.36 3183.66 83.41 o -1 11 1 653.70 652.04 23.01 o 0 11 1 55.99 74.85 26.10 o 1 11 1 149.53 129.33 72.37 o 2 11 1 2910.48 2896.49 82.52 o 3 11 1 1118.49 1090.98 37.69 o 4 11 1 2764.19 2620.67 84.26 o 5 11 1 92.91 106.43 28.12 o 6 11 1 313.82 320.34 20.18 o 7 11 1 350.82 348.85 22.54 o 8 11 1 7.38 36.23 90.66 o 9 11 1 1344.55 1424.95 55.73 o -8 12 1 143.90 194.63 51.27 o -7 12 1 19.16 47.82 32.30 o -6 12 1 39.19 34.21 50.09 o -5 12 1 26.29 -10.45 55.66 o -4 12 1 47.97 -26.08 40.43 o -3 12 1 890.04 903.05 37.39 o -2 12 1 825.53 840.81 29.44 o -1 12 1 4.80 9.85 24.54 o 0 12 1 14.41 24.34 22.81 o 1 12 1 7.43 51.24 26.20 o 2 12 1 1269.17 1239.53 42.10 o 3 12 1 1526.99 1586.92 48.85 o 4 12 1 5.89 62.03 30.33 o 5 12 1 8.62 60.00 31.45 o 6 12 1 20.30 -4.88 31.66 o 7 12 1 435.99 411.88 29.07 o 8 12 1 472.81 555.80 44.99 o -8 13 1 477.62 531.62 48.36 o -7 13 1 409.53 354.61 24.57 o -6 13 1 31.72 47.80 38.33 o -5 13 1 0.60 27.23 28.78 o -4 13 1 258.01 227.98 17.40 o -3 13 1 2205.32 2290.76 112.61 o -2 13 1 616.26 618.44 48.66 o -1 13 1 32.46 13.37 26.07 o 0 13 1 51.35 56.86 48.92 o 1 13 1 7.76 45.47 16.17 o 2 13 1 2361.22 2289.75 82.53 o 3 13 1 193.72 240.00 18.14 o 4 13 1 444.71 440.44 23.93 o 5 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