#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217382.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_2217382_Fobs loop_ _publ_author_name 'Avramovi\'c, Nata\trans-Bis[1,2-bis(dimethylphosphino)ethane]bromidonitrosyltungsten(0) ; _journal_coeditor_code YA2063 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m242 _journal_volume 64 _journal_year 2008 _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 130.639 _cell_angle_gamma 90.000 _cell_length_a 8.8909 _cell_length_b 12.5386 _cell_length_c 12.8230 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ya2063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NATA1110 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.83 _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 0 148.19 146.42 39.38 o 3 0 0 9170.16 8780.42 62.52 o 4 0 0 18823.48 18988.49 75.02 o 5 0 0 1821.01 1668.00 35.27 o 6 0 0 131.95 192.95 32.94 o 7 0 0 1206.75 1299.71 46.32 o 8 0 0 1259.33 1356.08 44.61 o 1 1 0 15.88 45.61 38.88 o 2 1 0 114.40 131.35 39.50 o 3 1 0 12.18 10.51 33.31 o 4 1 0 44.78 11.84 41.79 o 5 1 0 14.87 -1.79 32.11 o 6 1 0 1.25 27.71 38.71 o 7 1 0 1.11 -1.79 34.56 o 8 1 0 0.67 -3.53 44.16 o 2 2 0 28721.48 27020.79 104.76 o 3 2 0 10799.11 10056.91 63.35 o 4 2 0 3838.07 3897.06 49.76 o 5 2 0 2320.13 2312.85 37.76 o 6 2 0 1811.53 1920.30 41.17 o 7 2 0 874.46 852.67 40.13 o 1 3 0 580.20 603.15 51.18 o 2 3 0 1284.67 962.54 49.97 o 3 3 0 52.06 -3.32 43.45 o 4 3 0 13.17 4.24 32.94 o 5 3 0 53.13 47.56 37.59 o 6 3 0 25.59 15.08 37.39 o 7 3 0 7.47 1.54 32.11 o 0 4 0 1559.31 1454.94 67.38 o 1 4 0 32508.88 33970.46 150.25 o 2 4 0 40334.09 41534.78 131.76 o 3 4 0 7292.60 7338.35 62.06 o 4 4 0 254.47 264.48 38.76 o 5 4 0 3363.91 3339.77 43.03 o 6 4 0 3789.35 3696.88 47.73 o 7 4 0 507.30 444.63 32.40 o 1 5 0 670.13 771.75 55.62 o 2 5 0 184.82 88.77 45.49 o 3 5 0 1320.64 1256.51 45.65 o 4 5 0 249.45 195.07 35.06 o 5 5 0 85.01 46.61 32.19 o 6 5 0 17.97 -20.31 34.23 o 7 5 0 10.91 -9.26 41.00 o 0 6 0 25127.70 25122.83 104.39 o 1 6 0 14272.88 14292.88 86.48 o 2 6 0 5576.09 5387.68 61.15 o 3 6 0 7214.17 7455.57 60.98 o 4 6 0 5668.95 5394.83 51.30 o 5 6 0 1887.46 1865.80 43.08 o 6 6 0 581.30 516.20 41.54 o 7 6 0 727.04 731.46 38.30 o 1 7 0 289.11 312.91 52.92 o 2 7 0 327.64 333.39 39.42 o 3 7 0 365.92 364.96 38.84 o 4 7 0 184.72 143.31 41.29 o 5 7 0 158.97 140.61 41.12 o 6 7 0 76.48 50.35 36.80 o 7 7 0 2.10 21.97 39.42 o 0 8 0 20710.76 20448.91 97.03 o 1 8 0 7440.36 6981.57 60.44 o 2 8 0 1855.65 1687.85 49.47 o 3 8 0 4369.93 4372.97 48.89 o 4 8 0 6383.87 6572.58 56.78 o 5 8 0 1237.27 1243.92 43.49 o 6 8 0 248.85 187.55 35.97 o 1 9 0 336.90 343.49 42.62 o 2 9 0 253.05 278.27 42.25 o 3 9 0 125.12 161.59 41.12 o 4 9 0 299.30 307.85 44.82 o 5 9 0 153.74 160.17 34.35 o 6 9 0 36.73 41.00 42.95 o 0 10 0 1628.74 1535.28 50.30 o 1 10 0 4413.67 4509.38 59.65 o 2 10 0 7507.35 7849.74 67.09 o 3 10 0 2523.61 2667.51 50.97 o 4 10 0 665.06 608.09 36.35 o 5 10 0 1220.70 1158.85 42.62 o 1 11 0 10.77 22.68 52.55 o 2 11 0 146.87 178.78 46.27 o 3 11 0 212.94 247.07 37.26 o 4 11 0 205.28 243.83 34.64 o 5 11 0 58.27 93.42 40.17 o 0 12 0 961.20 1046.95 51.80 o 1 12 0 2614.64 2550.57 53.09 o 2 12 0 3357.56 3411.34 53.71 o 3 12 0 1241.42 1372.07 49.76 o 4 12 0 538.69 580.96 38.01 o 1 13 0 18.39 31.53 36.22 o 2 13 0 79.99 115.27 35.14 o 3 13 0 138.41 178.16 40.71 o 0 14 0 2571.43 2410.80 53.83 o 1 14 0 1209.64 1088.15 44.32 o 2 14 0 283.91 312.87 45.94 o -8 1 1 1367.08 1304.45 36.97 o -7 1 1 1211.85 1097.33 36.22 o -6 1 1 1255.08 1161.30 35.23 o -5 1 1 8232.67 7547.46 57.20 o -4 1 1 21670.09 19653.48 78.92 o -3 1 1 9277.93 8209.26 66.59 o -2 1 1 9063.76 7286.18 78.55 o 1 1 1 2476.28 2453.21 51.18 o 2 1 1 4609.50 4035.92 53.46 o 3 1 1 10268.48 9987.17 54.87 o 4 1 1 6521.23 6526.68 49.06 o 5 1 1 816.51 876.31 32.82 o 6 1 1 710.77 768.30 36.22 o 7 1 1 1471.92 1603.82 46.57 o -8 2 1 60.34 51.34 33.06 o -7 2 1 2.39 7.44 42.83 o -6 2 1 5.26 20.77 35.97 o -5 2 1 63.63 21.39 34.35 o -4 2 1 714.34 581.17 45.40 o -3 2 1 340.01 404.55 40.04 o -2 2 1 1.94 1.87 51.01 o -1 2 1 24.00 50.30 62.89 o 0 2 1 429.63 199.47 52.17 o 1 2 1 8784.18 7405.10 68.29 o 2 2 1 22.49 12.21 40.96 o 3 2 1 386.21 304.94 35.81 o 4 2 1 15.69 13.83 32.03 o 5 2 1 107.56 153.74 29.99 o 6 2 1 11.48 18.15 35.43 o 7 2 1 11.58 3.24 40.46 o -8 3 1 141.80 134.54 41.37 o -7 3 1 1774.60 1659.02 37.72 o -6 3 1 6349.94 6302.83 50.97 o -5 3 1 4220.26 4076.30 45.86 o -4 3 1 3262.38 2785.89 43.33 o -3 3 1 21131.13 21845.62 96.20 o -2 3 1 37796.29 40868.25 161.38 o -1 3 1 7037.87 7448.31 96.08 o 0 3 1 4648.71 4059.85 69.45 o 2 3 1 18970.94 20108.88 83.95 o 3 3 1 1017.59 987.55 40.79 o 4 3 1 599.03 559.70 34.15 o 5 3 1 4523.06 4448.70 44.24 o 6 3 1 2548.24 2562.66 45.90 o 7 3 1 316.91 328.12 41.00 o -8 4 1 7.71 4.28 44.86 o -7 4 1 57.05 28.04 32.86 o -6 4 1 152.05 111.78 40.71 o -5 4 1 53.55 26.92 39.17 o -4 4 1 62.18 16.24 38.80 o -3 4 1 91.76 -17.78 47.15 o -2 4 1 118.64 179.07 49.85 o -1 4 1 710.18 819.44 56.53 o 0 4 1 9.24 13.33 46.15 o 1 4 1 202.61 265.31 49.85 o 2 4 1 372.19 291.40 40.75 o 3 4 1 167.12 216.04 42.08 o 4 4 1 0.63 2.12 32.86 o 5 4 1 11.32 2.95 31.98 o 6 4 1 2.55 -14.50 38.17 o 7 4 1 8.48 10.88 40.38 o -7 5 1 1191.82 1261.58 41.29 o -6 5 1 3262.02 3481.05 50.72 o -5 5 1 3842.45 3954.55 51.22 o -4 5 1 4693.17 4536.38 47.65 o -3 5 1 15383.85 16301.91 82.12 o 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o 3 7 1 7431.46 7453.04 62.97 o 4 7 1 5922.29 5647.68 49.64 o 5 7 1 476.92 373.27 38.34 o 6 7 1 306.00 213.80 38.30 o -7 8 1 25.53 49.76 43.33 o -6 8 1 56.30 77.01 39.75 o -5 8 1 310.77 351.05 44.20 o -4 8 1 471.82 532.40 45.36 o -3 8 1 10.99 5.61 47.73 o -2 8 1 161.13 131.01 39.96 o -1 8 1 118.00 75.77 46.57 o 0 8 1 528.21 456.97 48.23 o 1 8 1 399.29 366.25 48.81 o 2 8 1 79.19 38.59 41.83 o 3 8 1 3.53 -21.97 44.95 o 4 8 1 49.80 29.70 39.92 o 5 8 1 27.99 19.56 36.80 o 6 8 1 0.41 -12.09 36.47 o -6 9 1 1053.25 1116.57 41.95 o -5 9 1 1609.74 1716.51 45.86 o -4 9 1 3571.70 3883.43 51.43 o -3 9 1 4680.53 4838.12 57.45 o -2 9 1 4100.18 4137.49 57.66 o -1 9 1 4939.81 4832.39 59.15 o 0 9 1 6016.05 5973.22 61.44 o 1 9 1 4612.28 4693.82 53.92 o 2 9 1 3866.15 4092.00 57.61 o 3 9 1 3209.53 3228.41 56.83 o 4 9 1 1953.46 1864.35 44.03 o 5 9 1 702.11 541.25 40.50 o -6 10 1 52.68 133.05 40.79 o -5 10 1 152.25 213.51 41.71 o -4 10 1 211.13 247.07 46.23 o -3 10 1 15.06 17.28 51.51 o -2 10 1 1.12 -5.73 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586.03 42.91 o -7 4 2 3983.00 4316.52 56.33 o -6 4 2 8691.66 8800.27 59.57 o -5 4 2 3270.13 3188.07 50.01 o -4 4 2 5600.91 5500.30 57.49 o -3 4 2 22066.13 24504.52 110.08 o -2 4 2 21449.67 23335.37 111.95 o -1 4 2 753.48 1103.32 66.63 o 0 4 2 4475.17 4448.74 62.72 o 1 4 2 13294.51 13876.08 74.65 o 2 4 2 6301.40 6293.56 49.85 o 3 4 2 690.12 762.53 39.71 o 4 4 2 3026.88 2951.42 46.86 o 5 4 2 5189.55 5201.38 50.10 o 6 4 2 1190.30 1262.83 40.96 o -8 5 2 10.34 19.52 32.86 o -7 5 2 320.03 322.97 39.79 o -6 5 2 143.71 158.93 37.72 o -5 5 2 351.65 332.31 40.29 o -4 5 2 439.00 400.23 45.94 o -3 5 2 402.21 359.98 46.98 o -2 5 2 99.00 160.30 55.83 o -1 5 2 2702.04 2743.77 61.98 o 0 5 2 332.01 378.09 45.19 o 1 5 2 1030.21 940.32 50.84 o 2 5 2 9.32 0.37 39.21 o 3 5 2 98.70 109.04 35.93 o 4 5 2 40.79 19.40 37.18 o 5 5 2 178.58 131.51 38.09 o 6 5 2 5.38 24.26 31.49 o -8 6 2 1035.80 1264.28 47.81 o -7 6 2 1005.43 1147.93 46.90 o -6 6 2 2546.71 2848.66 50.64 o -5 6 2 7574.23 7862.32 63.60 o -4 6 2 10615.05 11278.36 72.28 o -3 6 2 6370.80 7419.64 72.86 o -2 6 2 5856.12 6239.85 72.86 o -1 6 2 9103.50 9907.29 79.63 o 0 6 2 6294.80 7304.25 67.63 o 1 6 2 2168.85 2394.76 53.63 o 2 6 2 4935.21 5349.72 57.28 o 3 6 2 5607.81 5812.17 55.95 o 4 6 2 3002.51 2997.20 45.53 o 5 6 2 969.77 987.92 43.08 o 6 6 2 689.42 838.01 46.73 o -7 7 2 74.79 122.17 35.31 o -6 7 2 63.58 66.79 42.00 o -5 7 2 22.44 14.79 38.34 o -4 7 2 113.02 100.07 41.29 o -3 7 2 168.95 157.76 43.28 o -2 7 2 204.06 215.79 43.49 o -1 7 2 373.05 376.09 45.73 o 0 7 2 344.74 327.53 53.29 o 1 7 2 74.78 99.61 37.63 o 2 7 2 38.69 52.26 41.83 o 3 7 2 4.74 3.07 43.08 o 4 7 2 0.62 -12.30 38.51 o 5 7 2 33.41 24.72 34.10 o 6 7 2 3.42 12.96 39.09 o -7 8 2 744.55 858.28 39.09 o -6 8 2 909.48 1048.32 47.02 o -5 8 2 6142.35 7052.31 65.84 o -4 8 2 7653.45 8265.54 67.58 o -3 8 2 2117.87 2156.49 55.75 o -2 8 2 2789.51 3220.93 58.94 o -1 8 2 13061.94 13844.68 82.12 o 0 8 2 6767.77 7657.91 68.54 o 1 8 2 863.03 977.25 40.96 o 2 8 2 2549.22 2594.15 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