#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013133.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_2013133_Fobs loop_ _publ_author_name 'Burland, Matthew C.' 'Meyer, Tara Y.' 'Geib, Steven J.' _publ_section_title ; Dichloro(isopropylamido)bis(isopropylamine)(isopropylimido)tantalum(V), a monomeric Ta^V^ compound with imido, amido and amino moieties ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m46 _journal_page_last m48 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.040 _cell_angle_beta 111.770 _cell_angle_gamma 113.460 _cell_length_a 9.5970 _cell_length_b 10.0730 _cell_length_c 12.7550 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file fg1670Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FG1670 redone with better disorder by GF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.78 _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, -z' 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 29764.40 30293.17 156.10 o 3 0 0 12566.28 12484.21 163.34 o 4 0 0 14815.85 14653.21 205.33 o 5 0 0 3818.16 3714.25 105.06 o 6 0 0 2152.28 1973.88 85.80 o 7 0 0 1775.33 1856.67 91.87 o 8 0 0 1091.67 1088.31 85.03 o 9 0 0 331.32 352.39 78.05 o -9 1 0 865.58 925.49 84.77 o -8 1 0 170.72 124.18 64.22 o -7 1 0 756.16 745.75 74.69 o -6 1 0 1943.30 1864.04 82.18 o -5 1 0 916.88 885.17 57.63 o -4 1 0 489.39 557.21 40.45 o -3 1 0 18.68 17.23 26.10 o -1 1 0 486.36 488.85 18.74 o 0 1 0 6.73 16.10 9.49 o 1 1 0 1958.50 2294.35 51.18 o 2 1 0 505.53 592.62 48.33 o 3 1 0 149.77 172.90 35.02 o 4 1 0 602.81 589.38 48.20 o 5 1 0 128.27 197.06 50.14 o 6 1 0 14.44 12.54 55.43 o 7 1 0 1259.65 1302.69 87.36 o 8 1 0 974.76 1190.91 87.74 o -10 2 0 280.95 206.11 74.69 o -9 2 0 697.13 609.41 79.73 o -8 2 0 868.90 841.63 72.49 o -7 2 0 1261.67 1167.01 77.66 o -6 2 0 6157.15 5828.59 134.52 o -5 2 0 9442.29 9474.87 178.19 o -4 2 0 7498.78 7504.74 140.07 o -3 2 0 15263.63 16762.38 169.54 o -1 2 0 17437.66 21098.58 147.32 o 0 2 0 18424.75 20355.68 349.74 o 1 2 0 32319.53 30989.42 258.58 o 2 2 0 28256.74 27813.25 306.65 o 3 2 0 10022.06 10190.76 180.26 o 4 2 0 3471.54 3759.22 107.13 o 5 2 0 3601.23 3570.94 110.09 o 6 2 0 2380.21 2257.00 99.12 o 7 2 0 927.18 946.17 81.79 o 8 2 0 264.75 446.33 77.15 o -10 3 0 507.42 515.60 79.60 o -9 3 0 592.17 583.83 74.56 o -8 3 0 747.83 699.23 69.01 o -7 3 0 1062.66 1076.68 73.91 o -6 3 0 1499.62 1478.70 70.43 o -5 3 0 358.76 343.60 42.39 o -4 3 0 2128.78 2306.36 67.45 o -3 3 0 2563.22 2744.43 69.14 o -2 3 0 1594.78 1739.73 55.05 o -1 3 0 181.03 199.78 38.64 o 0 3 0 4580.19 5165.05 83.05 o 1 3 0 62.19 64.87 36.31 o 2 3 0 440.78 478.00 51.43 o 3 3 0 113.92 159.91 35.80 o 4 3 0 79.54 81.15 51.05 o 5 3 0 171.25 251.99 58.02 o 6 3 0 549.64 595.72 67.97 o 7 3 0 246.62 125.48 68.10 o -10 4 0 231.20 82.96 68.10 o -9 4 0 297.08 256.89 67.20 o -8 4 0 1735.56 1774.62 86.71 o -7 4 0 2805.03 2850.78 96.92 o -6 4 0 2189.66 2243.70 77.15 o -5 4 0 4944.19 5230.16 117.73 o -4 4 0 18400.96 20577.17 218.00 o -3 4 0 27595.97 29653.26 230.66 o -2 4 0 14678.41 17697.45 213.09 o -1 4 0 14361.17 18295.74 219.68 o 0 4 0 20467.74 21895.27 356.92 o 1 4 0 16764.13 16196.65 246.94 o 2 4 0 6243.28 5877.31 141.76 o 3 4 0 5215.15 5314.69 97.75 o 4 4 0 3903.88 4123.11 119.91 o 5 4 0 2027.34 1944.15 93.94 o 6 4 0 737.45 747.56 76.63 o 7 4 0 957.26 932.99 86.58 o -10 5 0 802.76 808.29 81.66 o -9 5 0 1657.34 1829.92 92.78 o -8 5 0 1272.06 1157.32 78.83 o -7 5 0 246.94 300.32 55.05 o -6 5 0 1054.20 1061.70 61.64 o -5 5 0 2733.12 2834.11 79.09 o -4 5 0 2321.60 2530.44 65.51 o -3 5 0 1009.20 1114.95 33.64 o -2 5 0 2210.37 2416.86 84.12 o -1 5 0 1878.14 2844.84 86.58 o 0 5 0 417.76 465.85 34.88 o 1 5 0 102.29 97.31 49.88 o 2 5 0 469.65 653.35 68.23 o 3 5 0 22.97 120.52 42.95 o 4 5 0 604.76 727.91 63.19 o 5 5 0 172.16 203.92 63.70 o 6 5 0 13.04 0.00 65.13 o -10 6 0 394.31 310.14 71.08 o -9 6 0 786.58 917.35 74.95 o -8 6 0 972.14 1001.73 69.52 o -7 6 0 1511.95 1661.55 75.72 o -6 6 0 4560.09 4708.36 108.81 o -5 6 0 6758.99 7150.54 140.85 o -4 6 0 4617.75 5092.92 113.07 o -3 6 0 9179.54 10086.58 127.08 o -2 6 0 17750.33 21049.86 310.78 o -1 6 0 14264.85 15703.27 268.01 o 0 6 0 6209.44 6152.32 106.69 o 1 6 0 4783.31 4819.88 129.09 o 2 6 0 4581.30 5044.72 139.56 o 3 6 0 2917.04 2748.50 78.50 o 4 6 0 1276.25 1266.38 81.92 o 5 6 0 962.83 981.96 79.48 o -10 7 0 682.50 712.53 77.02 o -9 7 0 522.87 517.67 66.29 o -8 7 0 1445.41 1528.06 80.90 o -7 7 0 2050.54 2111.89 81.41 o -6 7 0 1496.54 1471.07 67.45 o -5 7 0 910.53 916.19 53.88 o -4 7 0 2570.18 2554.86 80.64 o -3 7 0 2951.81 2999.11 67.62 o -2 7 0 884.59 1676.40 88.91 o -1 7 0 185.29 217.74 65.51 o 0 7 0 1361.18 1383.84 56.38 o 1 7 0 774.89 708.66 75.98 o 2 7 0 17.68 91.49 67.97 o 3 7 0 0.90 0.00 75.98 o 4 7 0 36.46 0.00 62.54 o -10 8 0 178.78 141.50 65.13 o -9 8 0 316.05 335.46 63.06 o -8 8 0 1262.07 1301.28 74.82 o -7 8 0 2905.58 2951.58 98.34 o -6 8 0 2214.12 2174.82 82.31 o -5 8 0 3401.24 3457.49 97.31 o -4 8 0 4830.67 4897.54 121.85 o -3 8 0 5793.54 6034.95 104.34 o -2 8 0 4996.73 5701.31 154.55 o -1 8 0 4980.42 5132.34 146.28 o 0 8 0 4303.75 4291.06 95.44 o 1 8 0 3537.24 3241.81 121.98 o 2 8 0 1612.72 1677.70 104.41 o 3 8 0 995.97 908.83 100.40 o -9 9 0 774.18 724.29 72.36 o -8 9 0 1007.31 921.87 70.17 o -7 9 0 902.54 750.52 65.13 o -6 9 0 1497.18 1409.30 69.65 o -5 9 0 2196.70 2229.48 81.15 o -4 9 0 1310.32 1143.88 68.36 o -3 9 0 1165.42 1265.60 55.54 o -2 9 0 2085.52 2786.30 112.03 o -1 9 0 1043.68 1212.89 81.53 o 0 9 0 12.65 10.34 55.31 o 1 9 0 47.19 40.06 67.58 o 2 9 0 142.12 280.16 76.24 o -9 10 0 477.10 426.82 68.49 o -8 10 0 416.54 482.77 62.54 o -7 10 0 948.77 886.21 65.00 o -6 10 0 1777.59 1821.52 79.22 o -5 10 0 3168.89 2868.48 100.02 o -4 10 0 3015.14 3045.01 102.47 o -3 10 0 2138.15 1998.05 87.87 o -2 10 0 2137.48 2257.78 116.30 o -1 10 0 2573.88 2311.15 113.72 o 0 10 0 1428.94 1294.47 65.67 o 1 10 0 802.08 916.32 86.71 o -8 11 0 617.01 538.86 69.14 o -7 11 0 1403.36 1286.67 82.70 o -6 11 0 977.38 799.89 66.29 o -5 11 0 822.82 653.86 68.10 o -4 11 0 1151.19 929.50 72.36 o -3 11 0 1209.54 1196.48 77.15 o -2 11 0 477.41 593.26 87.49 o -1 11 0 383.86 395.17 83.99 o 1 -11 1 386.30 328.62 78.18 o 2 -11 1 248.11 263.48 82.31 o 3 -11 1 76.42 77.53 56.60 o 4 -11 1 70.98 19.77 58.15 o 5 -11 1 121.72 151.45 56.34 o 6 -11 1 46.00 0.00 53.62 o 7 -11 1 37.26 84.12 55.95 o 8 -11 1 11.83 56.34 60.22 o -1 -10 1 318.60 388.57 74.82 o 0 -10 1 730.95 828.49 88.26 o 1 -10 1 2117.00 1974.26 103.89 o 2 -10 1 2467.65 2843.03 121.21 o 3 -10 1 2214.13 2069.37 87.49 o 4 -10 1 3670.12 3340.28 107.90 o 5 -10 1 4387.56 3940.39 120.17 o 6 -10 1 3335.10 3308.36 103.76 o 7 -10 1 2236.61 2056.83 88.91 o 8 -10 1 1691.39 1655.35 85.03 o 9 -10 1 1534.98 1553.77 89.94 o -2 -9 1 596.34 572.07 83.09 o -1 -9 1 1367.55 1481.15 87.87 o 0 -9 1 1445.61 1477.13 63.12 o 1 -9 1 142.65 175.23 65.39 o 2 -9 1 126.60 243.97 70.69 o 3 -9 1 731.75 724.88 57.89 o 4 -9 1 758.22 941.64 61.00 o 5 -9 1 32.96 23.78 44.84 o 6 -9 1 91.74 158.55 49.62 o 7 -9 1 166.77 220.97 56.73 o 8 -9 1 9.70 0.00 57.25 o 9 -9 1 6.33 66.42 59.44 o -3 -8 1 317.77 291.78 87.87 o -2 -8 1 391.01 275.50 74.04 o -1 -8 1 1462.11 1508.29 88.00 o 0 -8 1 2157.00 2229.84 77.41 o 1 -8 1 2460.61 2518.42 107.65 o 2 -8 1 3467.16 4142.49 128.06 o 3 -8 1 6975.72 6744.20 571.10 o 4 -8 1 6616.81 6187.96 151.19 o 5 -8 1 4697.09 4421.10 106.87 o 6 -8 1 4850.95 4767.54 119.66 o 7 -8 1 6166.05 6562.57 149.64 o 8 -8 1 2439.36 2387.78 97.57 o 9 -8 1 974.00 960.25 75.98 o 10 -8 1 763.91 763.19 78.18 o -5 -7 1 902.68 756.99 82.96 o -4 -7 1 731.55 827.93 72.36 o -3 -7 1 1706.17 1332.80 104.67 o -2 -7 1 2249.89 2622.44 107.26 o -1 -7 1 662.05 668.08 68.36 o 0 -7 1 1352.71 1491.48 55.42 o 1 -7 1 3763.26 3887.15 119.53 o 2 -7 1 2808.50 3115.31 109.07 o 3 -7 1 463.44 475.46 87.23 o 4 -7 1 309.31 328.75 42.39 o 5 -7 1 899.78 909.21 56.60 o 6 -7 1 409.27 397.62 54.14 o 7 -7 1 89.15 60.61 55.18 o 8 -7 1 7.47 35.02 55.43 o 9 -7 1 90.80 133.88 61.26 o 10 -7 1 1.54 53.49 62.67 o -5 -6 1 91.34 71.47 61.51 o -4 -6 1 33.23 0.00 56.47 o -3 -6 1 600.05 644.50 49.83 o -2 -6 1 1898.55 2090.82 94.59 o -1 -6 1 2288.10 2290.86 89.56 o 0 -6 1 2314.83 2432.25 61.88 o 1 -6 1 9269.06 10120.46 193.19 o 2 -6 1 10169.53 10984.84 207.66 o 3 -6 1 5936.29 5728.73 173.10 o 4 -6 1 7535.29 7835.42 140.72 o 5 -6 1 10893.05 11267.96 208.95 o 6 -6 1 5230.90 5709.06 122.37 o 7 -6 1 3293.01 3422.72 105.83 o 8 -6 1 3100.41 3177.46 106.87 o 9 -6 1 2220.52 2276.38 103.38 o 10 -6 1 1019.37 1059.50 85.67 o -6 -5 1 900.69 1055.75 80.38 o -5 -5 1 2515.10 2452.65 102.99 o -4 -5 1 3965.30 3716.45 121.34 o -3 -5 1 2253.27 2169.11 145.18 o -2 -5 1 1341.03 1242.74 79.99 o -1 -5 1 2710.79 2542.33 87.61 o 0 -5 1 5169.14 5409.78 131.87 o 1 -5 1 4723.75 6619.69 125.22 o 2 -5 1 1813.23 2153.62 79.73 o 3 -5 1 4695.78 4417.91 388.31 o 4 -5 1 3582.67 4032.65 92.65 o 5 -5 1 1117.54 1241.70 61.90 o 6 -5 1 244.29 313.23 50.66 o 7 -5 1 841.36 947.72 69.78 o 8 -5 1 73.39 104.28 58.67 o 9 -5 1 3.78 0.00 64.48 o 10 -5 1 0.19 18.09 66.55 o -7 -4 1 95.75 92.26 66.94 o -6 -4 1 9.11 33.22 58.93 o -5 -4 1 24.04 0.00 54.01 o -4 -4 1 887.52 791.49 67.45 o -3 -4 1 1231.37 1153.96 73.40 o -2 -4 1 672.69 575.95 61.00 o -1 -4 1 3689.49 4061.60 98.08 o 0 -4 1 7360.08 7565.29 104.26 o 1 -4 1 6359.41 6986.82 124.18 o 2 -4 1 12956.26 15645.00 192.28 o 3 -4 1 19338.83 21410.52 217.09 o 4 -4 1 15254.61 16377.04 210.50 o 5 -4 1 6990.02 7204.94 143.44 o 6 -4 1 4314.16 4613.39 112.55 o 7 -4 1 3347.22 3241.94 107.26 o 8 -4 1 3249.18 3313.27 117.73 o 9 -4 1 1189.26 1147.89 83.60 o 10 -4 1 718.93 791.23 85.42 o -8 -3 1 829.92 842.15 87.36 o -7 -3 1 1818.78 1622.13 96.92 o -6 -3 1 3188.03 3055.47 110.09 o -5 -3 1 2896.37 2747.92 104.28 o -4 -3 1 2327.25 2452.91 88.39 o -3 -3 1 4579.10 4717.38 258.58 o -2 -3 1 11696.90 12036.07 189.31 o -1 -3 1 7673.96 7871.08 147.96 o 0 -3 1 817.31 817.96 33.62 o 1 -3 1 7180.11 8276.72 128.06 o 3 -3 1 5324.79 5760.10 117.85 o 4 -3 1 2007.58 2180.12 65.64 o 5 -3 1 2564.65 2723.11 80.38 o 6 -3 1 1166.18 1243.77 67.07 o 7 -3 1 421.10 504.74 62.54 o 8 -3 1 128.58 42.39 62.28 o 9 -3 1 100.54 74.69 66.81 o 10 -3 1 1.51 0.00 69.14 o -8 -2 1 176.69 165.15 71.71 o -7 -2 1 46.29 0.00 62.67 o -6 -2 1 287.83 288.82 59.19 o -5 -2 1 455.65 448.79 58.41 o -4 -2 1 17.74 1.81 40.19 o -3 -2 1 1315.70 2005.38 516.89 o -2 -2 1 4298.36 4375.35 90.97 o -1 -2 1 5805.02 5979.00 114.23 o 0 -2 1 2048.46 2334.27 48.72 o 1 -2 1 10909.43 12921.89 125.99 o 3 -2 1 11719.80 12742.14 164.37 o 4 -2 1 7783.71 8147.88 157.01 o 5 -2 1 9641.31 9803.10 190.99 o 6 -2 1 8216.11 8162.74 179.10 o 7 -2 1 1904.12 1995.72 90.07 o 8 -2 1 1027.88 1075.00 79.86 o 9 -2 1 1277.47 1434.76 90.71 o -9 -1 1 1170.25 1130.06 95.50 o -8 -1 1 2354.75 2595.70 109.59 o -7 -1 1 3297.67 3085.20 116.43 o -6 -1 1 2124.77 2067.30 87.36 o -5 -1 1 3365.49 3185.98 102.47 o -4 -1 1 6745.38 6602.12 148.60 o -3 -1 1 9837.52 9690.54 149.25 o -2 -1 1 4415.36 3925.01 77.79 o -1 -1 1 16964.28 16405.09 135.82 o 0 -1 1 24012.59 25295.44 82.74 o 1 -1 1 11543.50 11611.95 119.28 o 3 -1 1 5867.83 6310.85 124.70 o 4 -1 1 5233.03 5367.92 118.76 o 5 -1 1 2047.38 2088.37 81.28 o 6 -1 1 371.32 292.30 57.25 o 7 -1 1 847.14 826.89 76.50 o 8 -1 1 414.53 513.92 72.88 o 9 -1 1 1.54 39.03 69.78 o -9 0 1 141.22 171.35 69.65 o -8 0 1 21.97 110.87 61.39 o -7 0 1 7.54 0.00 56.99 o -6 0 1 18.34 42.26 49.24 o -5 0 1 133.70 130.38 41.61 o -4 0 1 653.08 613.94 44.58 o -3 0 1 1897.23 2059.42 59.19 o -2 0 1 1507.98 1324.40 43.03 o -1 0 1 12358.37 12234.81 87.74 o 0 0 1 18590.44 18593.71 106.48 o 1 0 1 5658.10 5430.59 76.63 o 3 0 1 9022.40 9157.49 152.74 o 4 0 1 10382.27 10093.84 186.21 o 5 0 1 4037.26 4114.58 117.21 o 6 0 1 2715.51 2621.28 98.86 o 7 0 1 2255.51 2278.06 106.87 o 8 0 1 1542.90 1539.17 100.66 o 9 0 1 673.76 864.50 90.07 o -10 1 1 1084.46 1112.86 91.36 o -9 1 1 2031.28 2084.76 104.54 o -8 1 1 1574.97 1508.29 88.78 o -7 1 1 3498.04 3597.95 120.30 o -6 1 1 6180.16 5853.92 133.75 o -5 1 1 9340.90 8611.02 168.24 o -4 1 1 2139.65 2056.46 63.83 o -3 1 1 4488.74 4648.01 93.68 o 0 1 1 21182.40 20442.39 145.77 o 1 1 1 14860.62 14938.67 166.18 o 2 1 1 13095.41 12835.95 163.86 o 3 1 1 6829.02 7287.00 151.71 o 4 1 1 2350.10 2336.99 81.92 o 5 1 1 2953.49 2831.14 101.44 o 6 1 1 1158.85 1104.46 79.09 o 7 1 1 54.72 65.00 65.26 o 8 1 1 33.98 2.20 67.97 o -10 2 1 84.55 137.24 67.84 o -9 2 1 23.88 81.15 64.09 o -8 2 1 32.04 38.64 58.28 o -7 2 1 475.04 538.22 60.09 o -6 2 1 64.58 135.04 45.35 o -5 2 1 509.25 622.08 42.91 o -4 2 1 351.20 346.06 33.46 o -3 2 1 120.79 128.83 69.72 o -2 2 1 3179.93 3190.12 62.80 o -1 2 1 1692.43 2406.13 57.50 o 1 2 1 8427.71 8469.12 156.75 o 2 2 1 14812.75 14752.58 189.31 o 3 2 1 6144.54 5473.67 831.29 o 4 2 1 2678.27 2590.27 94.33 o 5 2 1 1658.94 1774.10 87.36 o 6 2 1 2612.00 2546.59 103.89 o 7 2 1 1155.82 1222.84 86.71 o 8 2 1 470.49 622.99 84.90 o -10 3 1 937.82 962.32 84.12 o -9 3 1 1390.73 1400.25 90.20 o -8 3 1 2519.00 2389.98 95.37 o -7 3 1 4307.04 4129.70 118.24 o -6 3 1 3919.14 4008.23 105.19 o -5 3 1 4646.24 4762.89 106.61 o -4 3 1 11189.56 12308.07 159.59 o -3 3 1 13580.82 15026.02 154.68 o -2 3 1 12940.32 14791.22 176.39 o -1 3 1 7216.66 7534.33 133.10 o 0 3 1 15898.71 16151.50 212.83 o 1 3 1 9841.65 9741.97 187.76 o 2 3 1 6702.04 6594.88 137.11 o 3 3 1 4701.32 4848.28 104.99 o 4 3 1 3844.71 3824.73 114.23 o 5 3 1 1019.39 1069.45 75.85 o 6 3 1 555.35 462.87 70.82 o 7 3 1 320.21 374.75 73.01 o -10 4 1 251.95 325.51 69.65 o -9 4 1 677.93 558.75 71.21 o -8 4 1 4.67 99.12 55.05 o -7 4 1 6.50 44.71 50.40 o -6 4 1 152.15 215.02 44.19 o -5 4 1 96.39 116.43 34.11 o -4 4 1 3065.51 3242.20 81.03 o -3 4 1 1821.33 1810.74 104.67 o -2 4 1 812.71 938.68 51.95 o 0 4 1 5722.37 5707.26 92.59 o 1 4 1 5728.40 5255.49 125.86 o 2 4 1 2408.15 2319.94 92.13 o 3 4 1 2493.06 2502.33 146.28 o 4 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