#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:51:54 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180923 $ #$URL: svn://www.crystallography.net/cod/hkl/2/20/03/2200337.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_2200337_Fobs loop_ _publ_author_name 'Mills, Ryan C.' 'Boncella, James M.' 'Abboud, Khalil A.' _publ_section_title ; A chelate-stabilized tungsten--bis(imido) complex ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m218 _journal_page_last m219 _journal_volume 57 _journal_year 2001 _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 91.951 _cell_angle_gamma 90.000 _cell_length_a 17.4803 _cell_length_b 11.4426 _cell_length_c 21.8879 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file om6018Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rcm1t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 547.10 _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 152478.30 154083.41 2231.70 o 3 0 0 379.72 271.48 33.32 o 4 0 0 55940.07 55589.73 818.26 o 5 0 0 16514.69 16907.01 338.00 o 6 0 0 45914.81 45157.94 674.72 o 7 0 0 84.12 118.87 42.95 o 8 0 0 57478.56 59315.85 772.44 o 9 0 0 5262.39 5179.10 104.33 o 10 0 0 59832.45 56606.04 2729.87 o 11 0 0 47684.86 45115.24 2233.27 o 12 0 0 7791.78 8253.21 153.57 o 13 0 0 8047.40 8037.17 180.34 o 14 0 0 10092.32 10031.51 212.77 o 15 0 0 1026.28 1074.29 91.62 o 16 0 0 34553.21 33787.99 566.35 o 17 0 0 12938.18 12764.00 274.68 o 18 0 0 5734.92 5577.96 421.99 o 19 0 0 11886.79 11652.70 327.28 o 20 0 0 3617.86 3744.28 188.16 o 21 0 0 5886.23 5743.95 229.77 o 22 0 0 1131.98 1266.50 146.73 o 1 1 0 170203.80 168542.52 2213.49 o 2 1 0 1478.39 1517.21 28.65 o 3 1 0 25016.46 24274.07 284.59 o 4 1 0 5555.18 5771.49 98.83 o 5 1 0 144173.64 139469.73 1577.68 o 6 1 0 36538.16 36441.29 436.83 o 7 1 0 41685.38 41872.89 449.43 o 8 1 0 8709.95 8564.46 114.29 o 9 1 0 30690.86 30288.06 383.75 o 10 1 0 2475.84 2347.84 68.08 o 11 1 0 50306.45 49195.67 590.95 o 12 1 0 13276.66 13097.28 240.18 o 13 1 0 6815.26 7197.53 120.09 o 14 1 0 3087.02 3183.10 104.47 o 15 1 0 18397.23 18045.97 244.81 o 16 1 0 8385.30 8265.42 138.92 o 17 1 0 6851.72 7035.65 144.72 o 18 1 0 8414.00 8651.81 164.47 o 19 1 0 3218.92 3273.41 106.46 o 20 1 0 5150.61 4973.76 129.51 o 21 1 0 5643.77 5505.03 160.97 o 22 1 0 8151.96 8120.08 199.07 o 0 2 0 34677.56 34318.13 539.00 o 1 2 0 4605.85 4621.16 69.81 o 2 2 0 1178.46 1285.31 38.10 o 3 2 0 17724.97 17641.05 278.74 o 4 2 0 50977.50 49028.80 827.38 o 5 2 0 831.16 894.50 46.71 o 6 2 0 43013.71 43717.85 670.51 o 7 2 0 26359.93 26235.00 431.82 o 8 2 0 11821.39 11053.87 155.71 o 9 2 0 1489.65 1422.46 65.71 o 10 2 0 30458.58 29896.10 370.92 o 11 2 0 12007.83 11653.70 170.88 o 12 2 0 13642.10 13254.80 219.11 o 13 2 0 3612.94 3830.44 106.32 o 14 2 0 9790.46 9720.78 182.81 o 15 2 0 4244.97 4232.52 116.23 o 16 2 0 13727.25 13520.62 238.23 o 17 2 0 5348.29 5279.86 110.30 o 18 2 0 1737.23 1778.18 75.24 o 19 2 0 3315.40 3135.27 92.38 o 20 2 0 3016.00 2941.90 103.31 o 21 2 0 4868.69 4748.02 131.76 o 22 2 0 673.09 489.82 121.57 o 1 3 0 31025.61 30796.60 463.42 o 2 3 0 10903.90 10519.99 173.01 o 3 3 0 22515.21 22623.27 328.41 o 4 3 0 143.45 211.11 37.10 o 5 3 0 42663.94 42816.59 637.86 o 6 3 0 4711.53 4590.31 142.56 o 7 3 0 17326.31 16514.88 216.25 o 8 3 0 78.43 129.00 46.06 o 9 3 0 8856.77 8701.39 135.90 o 10 3 0 2826.38 2939.57 76.60 o 11 3 0 8775.34 8757.18 142.32 o 12 3 0 7483.20 7476.48 148.64 o 13 3 0 4684.33 4846.26 118.78 o 14 3 0 5782.95 5470.66 130.01 o 15 3 0 12037.67 12061.34 216.16 o 16 3 0 4323.03 4424.90 121.79 o 17 3 0 4949.69 4955.28 132.36 o 18 3 0 3946.78 3822.71 121.06 o 19 3 0 1832.88 1781.85 79.25 o 20 3 0 1821.41 1846.48 80.99 o 21 3 0 2421.29 2465.59 93.25 o 22 3 0 3178.01 3075.20 114.72 o 0 4 0 37259.53 34893.55 1174.56 o 1 4 0 1.53 -46.90 40.42 o 2 4 0 9144.37 8642.71 124.67 o 3 4 0 3479.43 3440.67 125.31 o 4 4 0 20978.34 20955.24 486.85 o 5 4 0 1325.68 1213.38 46.35 o 6 4 0 15171.16 14955.90 224.08 o 7 4 0 898.99 825.70 51.72 o 8 4 0 5873.81 5847.07 114.90 o 9 4 0 175.60 137.13 50.75 o 10 4 0 5776.36 5667.07 110.46 o 11 4 0 3989.63 4106.69 112.43 o 12 4 0 4689.03 4716.83 104.04 o 13 4 0 4978.27 5026.22 151.19 o 14 4 0 3138.28 3059.60 101.44 o 15 4 0 1856.62 1874.12 87.85 o 16 4 0 4706.92 4935.46 130.84 o 17 4 0 3647.03 3719.74 117.80 o 18 4 0 795.91 804.34 79.96 o 19 4 0 1451.47 1587.23 131.63 o 20 4 0 2188.57 2236.16 107.90 o 21 4 0 1210.23 1238.19 82.16 o 1 5 0 8939.32 8579.12 112.28 o 2 5 0 1780.51 1772.40 55.94 o 3 5 0 465.36 356.25 51.30 o 4 5 0 277.41 222.56 46.01 o 5 5 0 7484.44 7243.04 117.09 o 6 5 0 577.25 367.77 56.72 o 7 5 0 2128.36 2145.74 66.91 o 8 5 0 2839.10 2839.67 76.45 o 9 5 0 4147.46 4240.62 94.60 o 10 5 0 3620.15 3572.23 90.54 o 11 5 0 5228.05 5342.43 147.00 o 12 5 0 512.17 470.82 70.07 o 13 5 0 79.61 107.24 66.48 o 14 5 0 92.45 -17.90 63.66 o 15 5 0 1113.42 1153.01 79.81 o 16 5 0 1728.46 1746.34 92.22 o 17 5 0 56.53 72.53 69.55 o 18 5 0 2711.04 2480.51 105.71 o 19 5 0 39.65 -6.22 76.16 o 20 5 0 1329.01 1211.66 97.96 o 21 5 0 199.70 245.88 89.54 o 0 6 0 261.11 198.97 47.62 o 1 6 0 113.87 165.36 35.77 o 2 6 0 181.13 335.13 46.18 o 3 6 0 59.47 25.12 45.60 o 4 6 0 1642.08 1631.71 60.71 o 5 6 0 227.20 320.59 51.00 o 6 6 0 1153.11 1266.38 68.68 o 7 6 0 6617.02 6444.61 173.53 o 8 6 0 110.68 99.08 60.86 o 9 6 0 790.10 800.28 68.34 o 10 6 0 4964.40 4885.62 136.48 o 11 6 0 100.80 98.80 61.04 o 12 6 0 1102.02 1143.37 70.94 o 13 6 0 19.18 23.52 75.38 o 14 6 0 160.51 165.01 70.40 o 15 6 0 491.84 521.49 106.84 o 16 6 0 162.91 99.26 73.14 o 17 6 0 2607.27 2565.20 143.66 o 18 6 0 119.76 10.60 77.49 o 19 6 0 221.60 231.18 81.71 o 20 6 0 328.33 292.62 138.37 o 1 7 0 1196.28 1171.39 46.31 o 2 7 0 1281.70 1240.06 74.51 o 3 7 0 828.02 750.63 55.20 o 4 7 0 1535.19 1678.92 64.78 o 5 7 0 283.80 260.28 98.93 o 6 7 0 588.09 609.95 97.02 o 7 7 0 85.75 138.94 63.98 o 8 7 0 162.89 232.82 66.66 o 9 7 0 43.50 -61.17 65.19 o 10 7 0 4.79 -83.72 66.56 o 11 7 0 406.33 476.06 102.00 o 12 7 0 13.15 -25.64 70.98 o 13 7 0 685.40 702.75 99.66 o 14 7 0 94.50 -8.41 84.96 o 15 7 0 108.59 160.79 86.32 o 16 7 0 272.95 293.70 90.96 o 17 7 0 39.88 116.01 89.87 o 18 7 0 92.16 48.14 93.45 o 19 7 0 163.64 102.27 121.63 o 20 7 0 2.68 -56.34 119.75 o 0 8 0 792.18 784.82 102.65 o 1 8 0 1235.48 1229.90 77.43 o 2 8 0 2049.36 1859.69 85.20 o 3 8 0 31.21 -57.02 64.10 o 4 8 0 276.35 371.56 73.04 o 5 8 0 140.21 177.87 163.44 o 6 8 0 26.38 -53.21 77.66 o 7 8 0 87.79 183.54 79.31 o 8 8 0 1812.51 1797.69 123.74 o 9 8 0 3152.29 3401.89 226.53 o 10 8 0 888.02 931.51 92.70 o 11 8 0 12.58 26.93 77.69 o 12 8 0 1582.62 1810.29 105.14 o 13 8 0 502.06 437.23 224.05 o 14 8 0 508.39 430.33 257.07 o 15 8 0 197.81 58.23 109.29 o 16 8 0 30.56 -30.44 204.23 o 17 8 0 72.33 -14.07 114.91 o 18 8 0 522.91 603.88 128.90 o 19 8 0 501.67 425.77 135.77 o 1 9 0 5259.41 5155.38 131.83 o 2 9 0 1100.88 998.88 81.31 o 3 9 0 3469.25 3493.86 111.13 o 4 9 0 52.15 -33.51 79.95 o 5 9 0 1590.75 1634.34 103.76 o 6 9 0 274.83 288.93 80.55 o 7 9 0 3576.75 3639.56 143.13 o 8 9 0 805.33 697.96 85.40 o 9 9 0 3461.11 3459.60 129.25 o 10 9 0 459.75 484.09 85.81 o 11 9 0 1993.54 1963.40 145.55 o 12 9 0 50.97 131.62 101.27 o 13 9 0 2551.46 2807.24 158.86 o 14 9 0 1361.52 1649.32 138.66 o 15 9 0 272.59 130.11 145.55 o 16 9 0 920.01 1025.12 135.59 o 17 9 0 243.30 183.61 128.07 o 18 9 0 1361.37 1501.61 157.88 o 0 10 0 2956.34 3235.09 217.72 o 1 10 0 59.91 37.68 67.07 o 2 10 0 6104.81 6317.26 179.40 o 3 10 0 8.46 -10.83 78.18 o 4 10 0 3282.63 3288.59 128.63 o 5 10 0 225.35 192.87 80.56 o 6 10 0 6434.82 6536.71 177.35 o 7 10 0 367.76 481.27 81.61 o 8 10 0 4087.04 3959.56 195.10 o 9 10 0 791.17 734.97 88.03 o 10 10 0 2890.26 2866.38 147.60 o 11 10 0 1051.91 1118.09 120.76 o 12 10 0 3023.05 2944.89 166.65 o 13 10 0 1543.43 1394.19 138.45 o 14 10 0 2076.99 1947.69 156.96 o 15 10 0 1291.33 1468.52 163.59 o 16 10 0 1220.62 1093.44 152.58 o 1 11 0 3638.47 4026.64 236.76 o 2 11 0 511.28 503.92 84.65 o 3 11 0 8488.33 8329.02 206.98 o 4 11 0 172.61 76.82 78.12 o 5 11 0 10518.66 10238.78 267.62 o 6 11 0 333.06 364.37 83.25 o 7 11 0 8302.98 7970.09 206.33 o 8 11 0 275.83 256.33 97.12 o 9 11 0 4422.77 4549.07 215.43 o 10 11 0 945.07 951.02 115.09 o 11 11 0 3464.54 3290.41 281.48 o 12 11 0 1301.62 1355.41 129.79 o 13 11 0 2516.29 2248.61 158.25 o 14 11 0 1986.58 1928.35 152.95 o 15 11 0 1326.48 1478.50 151.91 o 0 12 0 3549.24 3827.43 240.33 o 1 12 0 291.19 211.55 102.74 o 2 12 0 7518.01 7472.97 245.94 o 3 12 0 407.59 351.75 107.21 o 4 12 0 11915.70 11673.52 321.07 o 5 12 0 429.69 457.17 107.13 o 6 12 0 8663.96 8445.97 391.53 o 7 12 0 410.76 374.82 104.90 o 8 12 0 6275.76 6295.39 226.47 o 9 12 0 914.66 781.82 114.95 o 10 12 0 4546.89 4667.77 206.29 o 11 12 0 1151.06 1180.77 130.37 o 12 12 0 4044.10 3878.96 189.34 o 13 12 0 2334.41 2343.47 351.07 o 1 13 0 4380.22 4724.54 199.59 o 2 13 0 34.26 143.45 108.38 o 3 13 0 7999.64 8082.29 395.33 o 4 13 0 352.29 326.37 109.75 o 5 13 0 6407.40 6358.48 232.04 o 6 13 0 789.36 860.43 119.09 o 7 13 0 5688.24 5600.90 220.84 o 8 13 0 1250.91 1241.87 132.51 o 9 13 0 4767.94 4783.44 209.80 o 10 13 0 996.84 901.32 132.91 o 11 13 0 4659.90 4700.42 324.16 o 0 14 0 4831.32 4878.25 299.27 o 1 14 0 95.48 262.30 143.52 o 2 14 0 6508.46 6456.63 277.94 o 3 14 0 21.21 49.69 113.27 o 4 14 0 5022.62 5151.35 219.34 o 5 14 0 135.68 294.71 119.38 o 6 14 0 3618.81 3933.65 195.22 o 7 14 0 514.43 516.23 124.27 o -22 1 1 6.72 45.79 92.37 o -21 1 1 538.88 596.28 83.48 o -20 1 1 712.88 689.79 77.23 o -19 1 1 1209.78 1117.80 80.00 o -18 1 1 57.63 87.75 62.17 o -17 1 1 224.04 281.82 63.51 o -16 1 1 2526.45 2498.20 78.47 o -15 1 1 520.44 612.94 58.27 o -14 1 1 3134.78 3162.47 83.40 o -13 1 1 25.21 14.82 51.58 o -12 1 1 164.58 461.81 56.81 o -11 1 1 11044.84 11072.18 255.30 o -10 1 1 186.05 397.53 94.42 o -9 1 1 7079.64 7387.18 118.60 o -8 1 1 3082.57 3450.42 106.37 o -7 1 1 2178.00 2201.78 79.27 o -6 1 1 1873.45 1941.27 52.12 o -5 1 1 7356.36 7523.12 124.81 o -4 1 1 12251.81 13316.73 194.28 o -3 1 1 4160.99 4510.23 80.21 o -2 1 1 13972.34 14432.08 170.01 o -1 1 1 12283.81 12870.95 182.13 o 0 1 1 7709.72 7524.09 100.90 o 1 1 1 5854.26 5601.63 123.06 o 2 1 1 7609.74 7959.27 99.47 o 3 1 1 7442.73 7751.22 101.96 o 4 1 1 6682.12 6731.61 96.69 o 5 1 1 15500.95 16089.42 180.25 o 6 1 1 1118.03 1376.11 58.54 o 7 1 1 3088.56 3415.97 58.47 o 8 1 1 10560.22 10748.57 222.05 o 9 1 1 248.06 382.90 40.86 o 10 1 1 4508.03 4437.20 99.40 o 11 1 1 300.47 492.23 56.63 o 12 1 1 271.72 259.51 60.85 o 13 1 1 183.51 270.03 57.63 o 14 1 1 2978.75 2927.57 78.19 o 15 1 1 13.29 92.04 57.90 o 16 1 1 1297.91 1409.47 66.14 o 17 1 1 18.71 -6.40 59.03 o 18 1 1 4180.09 4126.34 112.36 o 19 1 1 454.33 453.77 70.19 o 20 1 1 600.33 578.84 76.02 o 21 1 1 213.80 245.02 112.93 o 22 1 1 18.24 175.92 90.67 o -22 2 1 2357.17 2320.96 106.81 o -21 2 1 10.65 29.12 74.53 o -20 2 1 2370.75 2248.10 94.84 o -19 2 1 287.65 349.34 60.34 o -18 2 1 643.53 664.43 61.73 o -17 2 1 445.79 538.20 59.86 o -16 2 1 3122.67 3214.02 105.70 o -15 2 1 1301.93 1414.11 102.01 o -14 2 1 4161.18 4153.98 112.97 o -13 2 1 699.86 714.95 70.40 o -12 2 1 10143.42 9673.61 186.91 o -11 2 1 1128.18 1236.21 89.17 o -10 2 1 4346.88 4445.56 147.71 o -9 2 1 753.38 1009.10 59.58 o -8 2 1 1743.98 1649.64 63.62 o -7 2 1 800.23 814.39 47.23 o -6 2 1 2396.79 2224.49 58.96 o -5 2 1 40.55 57.35 34.99 o -4 2 1 7852.54 7726.57 117.42 o -3 2 1 50837.41 50714.30 531.09 o -2 2 1 4390.81 4061.39 65.27 o -1 2 1 16319.26 16069.33 358.67 o 0 2 1 40696.14 40573.33 560.18 o 1 2 1 18615.84 18621.91 219.34 o 2 2 1 41123.34 41718.32 780.30 o 3 2 1 647.00 838.92 71.85 o 4 2 1 2928.21 2858.15 61.26 o 5 2 1 3970.08 3397.37 68.04 o 6 2 1 414.00 585.58 45.59 o 7 2 1 15663.98 15624.42 228.29 o 8 2 1 21.26 -9.08 43.63 o 9 2 1 3412.04 3144.64 74.48 o 10 2 1 2574.85 2723.81 72.11 o 11 2 1 6694.13 6506.82 124.03 o 12 2 1 1263.70 1202.58 78.80 o 13 2 1 2722.95 2880.58 95.04 o 14 2 1 2.33 -10.80 60.58 o 15 2 1 995.71 987.83 75.58 o 16 2 1 135.36 187.53 55.20 o 17 2 1 3526.77 3790.35 94.13 o 18 2 1 219.01 148.93 56.29 o 19 2 1 1213.48 1306.02 71.45 o 20 2 1 3.27 95.23 66.86 o 21 2 1 1530.42 1466.62 91.35 o 22 2 1 83.36 37.86 81.17 o -22 3 1 202.51 270.44 80.48 o -21 3 1 2868.75 2910.68 97.30 o -20 3 1 1.82 26.13 60.53 o -19 3 1 2400.91 2461.64 87.98 o -18 3 1 0.26 -52.81 65.27 o -17 3 1 5962.54 5980.92 146.72 o -16 3 1 632.53 578.10 67.68 o -15 3 1 8559.08 8550.34 172.30 o -14 3 1 820.32 722.13 67.92 o -13 3 1 5331.81 5374.14 125.73 o -12 3 1 1032.32 1142.01 71.24 o -11 3 1 10453.51 9947.30 175.81 o -10 3 1 6678.74 6558.27 143.10 o -9 3 1 8443.57 8102.09 163.18 o -8 3 1 11674.55 12879.76 198.17 o -7 3 1 25446.63 25371.26 372.43 o -6 3 1 3214.41 3165.07 60.80 o -5 3 1 19500.04 19046.10 271.17 o -4 3 1 8989.72 8951.50 116.44 o -3 3 1 20873.66 20518.84 311.03 o -2 3 1 4458.75 4271.18 75.44 o -1 3 1 46744.70 43479.76 1102.44 o 0 3 1 43022.50 43177.54 978.52 o 1 3 1 28354.49 27989.01 641.13 o 2 3 1 26995.95 26667.16 351.72 o 3 3 1 2355.59 2372.35 56.74 o 4 3 1 19548.31 19271.11 351.54 o 5 3 1 12044.71 12478.35 166.46 o 6 3 1 9870.70 9597.65 175.70 o 7 3 1 4736.63 4652.64 88.25 o 8 3 1 17776.45 18041.33 372.90 o 9 3 1 3848.44 3671.25 82.30 o 10 3 1 11205.98 10680.87 176.93 o 11 3 1 12.04 -42.52 50.31 o 12 3 1 10712.05 10613.72 165.67 o 13 3 1 72.25 1.91 53.90 o 14 3 1 5555.56 5423.68 128.95 o 15 3 1 96.76 84.40 60.15 o 16 3 1 7510.69 7481.49 162.69 o 17 3 1 1356.18 1350.95 82.48 o 18 3 1 4951.83 4936.14 134.76 o 19 3 1 19.66 -8.82 64.93 o 20 3 1 1317.91 1304.19 81.38 o 21 3 1 6.55 110.71 65.00 o 22 3 1 2164.64 2058.51 117.96 o -21 4 1 68.47 94.73 69.82 o -20 4 1 3843.90 3691.28 129.90 o -19 4 1 36.70 156.63 72.64 o -18 4 1 5786.00 6016.45 166.63 o -17 4 1 197.31 139.41 68.51 o -16 4 1 10298.59 10139.00 197.37 o -15 4 1 140.65 160.28 63.28 o -14 4 1 12440.85 12374.56 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