#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201818.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_2201818_Fobs loop_ _publ_author_name 'Rivard, Eric' 'Lough, Alan J.' 'Manners, Ian' _publ_section_title ; Di-\m-chloro-bis({[bis(trimethylsilyl)amino]dichlorophosphoraniminato}trichlorotantalum(V)) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m239 _journal_page_last m240 _journal_volume 59 _journal_year 2003 _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 102.209 _cell_angle_gamma 90.000 _cell_length_a 9.2497 _cell_length_b 12.3549 _cell_length_c 17.4418 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file bt6258Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k00149 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.59 _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 2 0 0 43686.61 35767.40 1189.90 o 3 0 0 39550.99 34453.66 1231.38 o 4 0 0 157282.98 135387.28 4942.83 o 5 0 0 82506.03 71864.61 2764.52 o 6 0 0 13496.81 12212.02 648.80 o 7 0 0 16692.51 17593.39 835.92 o 8 0 0 13274.98 14432.96 685.31 o 9 0 0 7480.20 8347.66 424.46 o 10 0 0 2670.19 3201.86 297.72 o 11 0 0 1087.44 1403.62 255.94 o 1 1 0 15879.98 14016.76 395.81 o 2 1 0 2733.96 2304.39 72.33 o 3 1 0 5152.72 4651.95 122.00 o 4 1 0 11206.03 9832.20 239.68 o 5 1 0 18.15 42.24 29.54 o 6 1 0 8215.29 7238.93 293.46 o 7 1 0 1559.95 1675.35 118.24 o 8 1 0 2452.93 2369.10 174.31 o 9 1 0 1569.99 1678.83 109.43 o 10 1 0 1073.81 1079.87 155.58 o 11 1 0 676.88 799.07 151.85 o 0 2 0 5692.02 6420.23 157.20 o 1 2 0 63437.67 59184.34 1554.00 o 2 2 0 2268.00 2050.84 62.25 o 3 2 0 9301.76 7976.83 184.60 o 4 2 0 5430.16 4762.31 128.40 o 5 2 0 26127.85 24579.47 594.56 o 6 2 0 15737.61 14497.75 814.51 o 7 2 0 5475.29 5714.22 288.41 o 8 2 0 1800.27 1913.07 123.97 o 9 2 0 2844.27 2890.93 169.05 o 10 2 0 2124.65 2110.21 181.91 o 11 2 0 2185.93 2587.01 224.12 o 1 3 0 154.72 246.38 26.25 o 2 3 0 2490.05 2529.01 93.16 o 3 3 0 31.50 59.71 21.59 o 4 3 0 3235.37 2843.69 85.21 o 5 3 0 7316.10 6270.82 191.55 o 6 3 0 438.62 456.86 65.79 o 7 3 0 1449.38 1368.09 88.18 o 8 3 0 3115.46 3288.13 307.37 o 9 3 0 9571.42 10332.89 449.82 o 10 3 0 2272.33 2336.55 186.86 o 11 3 0 2612.71 3040.28 374.60 o 0 4 0 37693.40 42465.41 1265.40 o 1 4 0 3765.40 3926.93 100.55 o 2 4 0 55.57 122.09 23.31 o 3 4 0 8051.04 7513.10 445.77 o 4 4 0 6963.38 5900.60 171.34 o 5 4 0 13163.58 11244.25 418.72 o 6 4 0 1043.96 797.73 100.06 o 7 4 0 2355.67 2553.83 133.98 o 8 4 0 2988.82 3215.77 236.63 o 9 4 0 8248.58 9258.13 583.85 o 10 4 0 445.69 445.38 112.47 o 11 4 0 29.36 40.67 146.26 o 1 5 0 5345.60 5814.71 132.25 o 2 5 0 613.64 667.76 39.33 o 3 5 0 3730.79 3273.63 119.32 o 4 5 0 5755.38 5226.93 465.14 o 5 5 0 10837.10 9840.67 262.74 o 6 5 0 4463.42 4314.59 182.64 o 7 5 0 2264.92 2286.32 148.71 o 8 5 0 6872.90 7612.36 480.46 o 9 5 0 2521.47 2511.59 190.53 o 10 5 0 7140.12 8119.13 957.40 o 11 5 0 1247.35 1312.26 220.64 o 0 6 0 43202.32 44094.17 1082.44 o 1 6 0 63632.16 66569.68 1132.67 o 2 6 0 60535.69 61123.55 1360.63 o 3 6 0 39110.13 35792.84 2729.54 o 4 6 0 50541.75 46793.51 1195.66 o 5 6 0 14308.66 13533.14 411.31 o 6 6 0 19016.49 16845.70 583.16 o 7 6 0 2406.36 2278.41 220.83 o 8 6 0 13061.05 13058.67 596.69 o 9 6 0 4554.26 4910.35 284.99 o 10 6 0 2533.16 2825.02 238.21 o 1 7 0 3293.48 3380.47 61.28 o 2 7 0 13.15 20.40 13.46 o 3 7 0 566.89 605.32 32.48 o 4 7 0 43.61 13.97 33.67 o 5 7 0 421.15 454.03 60.58 o 6 7 0 165.82 273.90 104.45 o 7 7 0 189.98 157.30 58.46 o 8 7 0 348.20 416.05 98.13 o 9 7 0 27.07 94.22 83.63 o 10 7 0 17.86 -12.87 133.06 o 0 8 0 6342.19 6682.29 203.44 o 1 8 0 12867.43 13027.40 256.57 o 2 8 0 6712.92 6790.69 152.50 o 3 8 0 25337.13 25230.59 653.25 o 4 8 0 9848.01 9403.04 260.05 o 5 8 0 6413.71 6079.56 226.21 o 6 8 0 2351.98 2158.55 119.28 o 7 8 0 7506.15 7493.41 309.66 o 8 8 0 2762.80 2427.02 408.66 o 9 8 0 2248.39 2058.54 252.43 o 10 8 0 1063.46 1299.69 175.80 o 1 9 0 6.98 27.96 14.20 o 2 9 0 786.82 841.21 32.12 o 3 9 0 2949.76 2744.24 167.66 o 4 9 0 133.95 154.55 32.51 o 5 9 0 412.99 392.26 53.80 o 6 9 0 793.76 929.13 123.05 o 7 9 0 3322.35 3205.80 148.33 o 8 9 0 1098.74 830.42 118.63 o 9 9 0 1413.55 1178.58 205.73 o 0 10 0 13.52 50.35 26.76 o 1 10 0 1417.88 1485.06 62.77 o 2 10 0 3390.47 3504.25 90.45 o 3 10 0 188.06 236.63 30.86 o 4 10 0 108.09 88.13 33.88 o 5 10 0 78.67 117.86 51.18 o 6 10 0 4.26 82.55 52.39 o 7 10 0 13.42 62.10 74.08 o 8 10 0 95.09 226.62 114.67 o 9 10 0 27.49 30.75 97.71 o 1 11 0 137.25 152.61 23.02 o 2 11 0 1722.05 1756.75 74.88 o 3 11 0 546.57 657.90 63.11 o 4 11 0 4479.76 4430.01 208.24 o 5 11 0 649.58 782.34 93.39 o 6 11 0 1840.98 1784.82 148.08 o 7 11 0 2996.38 3141.28 766.59 o 8 11 0 5609.01 5849.21 419.69 o 0 12 0 10739.46 11388.03 1449.97 o 1 12 0 3667.88 3759.00 229.16 o 2 12 0 7367.76 7873.56 408.98 o 3 12 0 1525.72 1519.50 105.94 o 4 12 0 4544.27 4434.93 361.97 o 5 12 0 5328.71 5231.46 408.31 o 6 12 0 3827.64 3967.92 454.65 o 7 12 0 807.50 741.84 211.00 o 1 13 0 272.46 43.53 108.48 o 2 13 0 106.39 178.70 157.28 o 3 13 0 352.58 270.33 149.21 o 4 13 0 11.01 -85.31 127.79 o 5 13 0 105.15 85.66 357.40 o 6 13 0 463.77 455.00 173.43 o 0 14 0 4248.90 3931.06 502.75 o 1 14 0 5578.95 5082.00 531.19 o 2 14 0 2393.36 2644.70 293.15 o 3 14 0 2718.19 2816.38 348.62 o 4 14 0 2159.07 2171.09 306.49 o 5 14 0 3931.76 3589.46 366.18 o 1 15 0 532.08 638.34 406.20 o 2 15 0 57.95 121.12 185.37 o 3 15 0 692.91 554.71 185.02 o 4 15 0 1459.81 1503.68 263.66 o 0 16 0 378.29 346.52 216.62 o -11 1 1 1.43 108.63 107.93 o -10 1 1 344.17 418.49 110.41 o -9 1 1 500.42 531.94 127.09 o -8 1 1 341.98 440.67 99.53 o -7 1 1 4034.68 3901.92 162.20 o -6 1 1 2258.42 2189.31 202.93 o -5 1 1 8209.41 7863.33 270.34 o -4 1 1 5283.65 4855.73 157.34 o -3 1 1 12572.45 10841.72 330.57 o -2 1 1 31948.45 28714.63 941.43 o -1 1 1 68710.52 64006.86 2082.14 o 1 1 1 43777.17 39279.87 1567.81 o 2 1 1 69281.41 58468.22 1413.56 o 3 1 1 19165.90 15952.04 340.38 o 4 1 1 40684.08 35488.34 767.22 o 5 1 1 43622.77 38598.46 951.81 o 6 1 1 43081.95 40212.49 1423.70 o 7 1 1 23241.87 23275.85 842.26 o 8 1 1 9063.12 9692.82 380.27 o 9 1 1 12548.14 14095.81 638.73 o 10 1 1 6001.78 6508.43 356.57 o 11 1 1 6432.03 7905.29 490.83 o -11 2 1 2825.21 3312.16 283.98 o -10 2 1 5888.47 6642.77 349.33 o -9 2 1 10938.30 11777.25 466.94 o -8 2 1 5598.82 5575.45 234.96 o -7 2 1 12530.07 12129.18 832.06 o -6 2 1 11007.65 9757.79 294.90 o -5 2 1 25428.59 22056.52 610.08 o -4 2 1 19864.00 17353.96 454.49 o -3 2 1 710.23 722.26 34.87 o -2 2 1 18529.90 16275.04 997.78 o -1 2 1 25136.56 26140.50 780.02 o 0 2 1 51770.41 52740.00 1358.28 o 1 2 1 397.45 449.08 16.42 o 2 2 1 103.07 152.35 14.77 o 3 2 1 22121.53 20133.53 460.99 o 4 2 1 1024.87 893.89 79.97 o 5 2 1 9.17 -25.63 25.63 o 6 2 1 3963.12 3725.99 148.21 o 7 2 1 519.29 533.08 96.02 o 8 2 1 647.06 631.10 86.76 o 9 2 1 208.62 253.60 69.27 o 10 2 1 1129.35 1479.40 235.22 o 11 2 1 1170.80 1130.02 167.43 o -11 3 1 626.91 786.84 142.09 o -10 3 1 50.53 19.88 112.81 o -9 3 1 151.68 77.35 70.05 o -8 3 1 1005.59 1040.13 100.70 o -7 3 1 29.20 4.79 45.50 o -6 3 1 11941.26 10933.19 384.27 o -5 3 1 247.56 227.56 31.60 o -4 3 1 41.51 67.04 28.88 o -3 3 1 4916.24 4413.91 172.29 o -2 3 1 165.98 170.48 15.84 o -1 3 1 3283.90 3416.58 112.07 o 0 3 1 1129.38 1164.91 29.34 o 1 3 1 5384.55 4995.86 140.32 o 2 3 1 10393.54 10112.35 380.26 o 3 3 1 2951.61 2887.37 94.20 o 4 3 1 640.43 548.95 36.11 o 5 3 1 3086.11 2742.04 98.75 o 6 3 1 583.00 604.28 77.07 o 7 3 1 12.40 63.06 58.14 o 8 3 1 1227.84 1404.90 144.47 o 9 3 1 181.18 57.63 74.43 o 10 3 1 1087.27 1258.05 141.41 o 11 3 1 274.83 170.38 191.34 o -11 4 1 4286.37 4695.01 404.44 o -10 4 1 11210.36 12811.51 698.05 o -9 4 1 13935.33 14747.78 633.44 o -8 4 1 8858.94 9074.29 339.03 o -7 4 1 3563.12 3288.55 294.56 o -6 4 1 21818.57 20754.59 693.06 o -5 4 1 41221.82 36553.97 1014.99 o -4 4 1 13435.52 12552.55 543.33 o -3 4 1 9421.87 8243.88 276.21 o -2 4 1 13059.21 13063.96 340.79 o -1 4 1 33283.12 34372.32 836.31 o 0 4 1 10003.70 10232.46 153.61 o 1 4 1 18832.91 18799.99 459.49 o 2 4 1 11351.40 10534.22 433.21 o 3 4 1 1073.47 840.07 37.53 o 4 4 1 6037.97 5244.90 155.32 o 5 4 1 2322.99 2005.57 89.33 o 6 4 1 1219.32 1032.53 105.68 o 7 4 1 330.27 265.36 107.96 o 8 4 1 1.94 114.99 147.63 o 9 4 1 10.59 36.99 147.10 o 10 4 1 711.48 808.26 139.78 o 11 4 1 796.10 881.09 148.41 o -11 5 1 1.14 -64.70 94.97 o -10 5 1 1.03 78.29 94.72 o -9 5 1 139.29 131.69 90.51 o -8 5 1 623.08 586.81 124.46 o -7 5 1 2342.64 2514.08 119.28 o -6 5 1 1127.87 926.12 70.61 o -5 5 1 488.92 287.93 83.87 o -4 5 1 4314.55 3912.16 340.15 o -3 5 1 22685.42 21058.78 1216.09 o -2 5 1 21384.01 22180.23 521.14 o -1 5 1 1346.14 1439.37 36.65 o 0 5 1 3080.28 3252.16 59.74 o 1 5 1 31228.69 31261.54 597.01 o 2 5 1 13077.41 11916.38 271.68 o 3 5 1 15889.75 13924.31 907.64 o 4 5 1 22044.52 20125.99 676.45 o 5 5 1 13900.18 12734.18 363.80 o 6 5 1 7732.04 7238.02 454.65 o 7 5 1 5343.90 5125.97 193.67 o 8 5 1 16807.46 18061.95 746.58 o 9 5 1 11424.84 12056.86 576.54 o 10 5 1 2933.34 3173.72 465.71 o 11 5 1 427.04 668.98 142.21 o -10 6 1 1625.88 1747.51 157.29 o -9 6 1 624.11 503.11 102.69 o -8 6 1 3378.36 3535.25 175.26 o -7 6 1 3794.87 3706.01 270.16 o -6 6 1 4639.60 4526.95 189.20 o -5 6 1 2970.84 2880.75 111.56 o -4 6 1 18566.45 16557.95 1191.15 o -3 6 1 20263.65 20235.72 451.71 o -2 6 1 1177.17 1278.96 49.53 o -1 6 1 1212.34 1238.31 57.34 o 0 6 1 5512.29 5382.20 115.71 o 1 6 1 9614.18 9766.42 164.58 o 2 6 1 927.73 886.68 31.12 o 3 6 1 359.82 321.93 56.96 o 4 6 1 565.48 509.77 37.72 o 5 6 1 6.72 34.51 42.92 o 6 6 1 119.09 196.20 54.21 o 7 6 1 133.76 174.42 60.27 o 8 6 1 179.45 0.70 89.17 o 9 6 1 488.50 468.20 92.18 o 10 6 1 436.60 391.96 120.34 o -10 7 1 220.56 324.68 128.16 o -9 7 1 171.95 176.37 121.47 o -8 7 1 298.76 270.68 135.17 o -7 7 1 30.29 140.15 66.81 o -6 7 1 2820.18 2950.05 130.94 o -5 7 1 5025.30 4622.13 143.67 o -4 7 1 8625.20 8550.34 210.62 o -3 7 1 5184.66 4925.34 143.00 o -2 7 1 23998.80 24128.05 624.53 o -1 7 1 45023.83 47052.72 808.40 o 0 7 1 15636.12 16584.52 304.80 o 1 7 1 14330.92 15170.20 287.47 o 2 7 1 30311.18 30195.77 576.70 o 3 7 1 80214.04 77368.02 1574.55 o 4 7 1 26350.32 24690.65 675.25 o 5 7 1 10953.16 10254.74 337.45 o 6 7 1 7912.96 6704.69 428.32 o 7 7 1 15718.06 14974.92 575.15 o 8 7 1 16332.86 15971.00 722.61 o 9 7 1 5222.48 5621.67 347.84 o 10 7 1 4894.81 5125.02 398.21 o -10 8 1 883.92 706.58 137.76 o -9 8 1 1740.21 1687.59 155.35 o -8 8 1 4609.97 4176.95 271.42 o -7 8 1 819.33 921.33 93.57 o -6 8 1 2684.42 2743.30 134.90 o -5 8 1 6126.56 6093.75 201.01 o -4 8 1 7313.49 7555.50 255.24 o -3 8 1 1424.11 1361.70 48.75 o -2 8 1 52.35 69.28 11.74 o -1 8 1 12586.66 12810.41 453.63 o 0 8 1 8642.39 8479.71 169.03 o 1 8 1 44.39 84.08 14.17 o 2 8 1 3189.52 3216.49 86.35 o 3 8 1 33.50 92.06 31.09 o 4 8 1 7837.76 7161.30 448.25 o 5 8 1 5.73 77.64 73.02 o 6 8 1 957.27 936.91 124.46 o 7 8 1 1947.90 1774.07 137.86 o 8 8 1 65.45 -30.19 121.12 o 9 8 1 32.70 214.44 113.93 o 10 8 1 130.56 236.02 129.13 o -9 9 1 103.67 27.81 69.00 o -8 9 1 422.60 515.55 98.51 o -7 9 1 401.50 476.16 66.34 o -6 9 1 79.40 3.86 54.99 o -5 9 1 1098.85 1055.60 67.40 o -4 9 1 469.42 444.19 70.49 o -3 9 1 2694.17 2657.80 80.66 o -2 9 1 1380.77 1315.95 52.44 o -1 9 1 150.38 202.11 32.22 o 0 9 1 312.56 320.27 19.20 o 1 9 1 139.92 153.26 19.19 o 2 9 1 9486.87 9501.64 240.51 o 3 9 1 1926.85 1987.85 112.81 o 4 9 1 1791.09 1661.45 109.78 o 5 9 1 777.39 807.16 112.46 o 6 9 1 1889.18 1636.47 108.35 o 7 9 1 3445.58 2978.20 317.38 o 8 9 1 1251.36 1246.98 135.11 o 9 9 1 2060.99 2316.29 225.78 o -9 10 1 3694.83 3956.41 286.81 o -8 10 1 4664.01 4980.61 861.73 o -7 10 1 8228.45 8759.83 318.39 o -6 10 1 7689.24 7837.66 432.15 o -5 10 1 5217.88 5473.92 193.92 o -4 10 1 6517.40 6607.83 227.53 o -3 10 1 8134.77 8371.54 248.28 o -2 10 1 8553.21 8916.72 199.22 o -1 10 1 9701.74 9761.86 294.15 o 0 10 1 7606.62 7652.46 178.23 o 1 10 1 2620.02 2833.52 85.75 o 2 10 1 1333.81 1263.99 41.23 o 3 10 1 4956.74 4854.74 222.56 o 4 10 1 4642.61 4025.30 212.26 o 5 10 1 3216.38 3157.22 173.27 o 6 10 1 96.02 102.32 103.65 o 7 10 1 1.47 23.54 56.85 o 8 10 1 82.10 90.61 82.72 o 9 10 1 14.34 -19.20 112.46 o -8 11 1 106.76 103.53 79.85 o -7 11 1 208.46 262.51 177.30 o -6 11 1 981.44 1135.05 187.67 o -5 11 1 619.60 688.87 79.46 o -4 11 1 60.22 83.66 60.48 o -3 11 1 280.60 304.50 43.73 o -2 11 1 317.33 333.63 91.98 o -1 11 1 2080.75 2357.61 125.08 o 0 11 1 759.14 725.23 36.98 o 1 11 1 254.31 285.29 31.07 o 2 11 1 439.30 404.11 47.13 o 3 11 1 2250.20 2163.09 121.87 o 4 11 1 1475.31 1299.32 102.79 o 5 11 1 628.88 576.06 67.65 o 6 11 1 408.49 410.39 87.48 o 7 11 1 1323.71 1153.95 225.04 o 8 11 1 1235.83 1085.05 174.31 o -7 12 1 6647.70 6609.03 596.84 o -6 12 1 7311.44 7200.91 457.41 o -5 12 1 3420.12 3635.42 318.08 o -4 12 1 1363.71 1467.39 129.95 o -3 12 1 6261.44 6539.63 246.91 o -2 12 1 19198.54 20096.79 753.35 o -1 12 1 3606.41 3734.67 253.03 o 0 12 1 262.02 326.11 48.20 o 1 12 1 921.05 903.03 115.59 o 2 12 1 4448.58 5256.74 420.60 o 3 12 1 650.63 663.66 73.56 o 4 12 1 131.99 178.00 99.71 o 5 12 1 61.52 237.33 115.15 o 6 12 1 14.49 254.89 116.56 o 7 12 1 183.42 132.71 140.08 o -6 13 1 981.26 816.62 193.45 o -5 13 1 495.75 741.13 228.20 o -4 13 1 301.53 505.21 178.00 o -3 13 1 6556.51 6737.96 472.56 o -2 13 1 5000.80 4980.97 412.17 o -1 13 1 2324.14 2294.73 216.50 o 0 13 1 5088.11 5336.79 668.46 o 1 13 1 9299.03 9356.79 450.64 o 2 13 1 8802.22 10009.33 499.94 o 3 13 1 3731.22 3912.45 319.84 o 4 13 1 5547.68 6166.39 563.84 o 5 13 1 5112.20 6644.57 528.03 o 6 13 1 3503.97 3138.67 395.32 o -5 14 1 1123.81 1071.50 242.95 o -4 14 1 161.52 -14.39 142.54 o -3 14 1 5.50 -35.81 150.26 o -2 14 1 674.31 618.96 172.73 o -1 14 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