#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012955.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_2012955_Fobs loop_ _publ_author_name 'Rivard, Eric' 'McWilliams, Andrew R.' 'Lough, Alan J.' 'Manners, Ian' _publ_section_title ; Bis(trichlorophosphine)iminium salts, [Cl~3~P=N=PCl~3~]^+^, with transition metal halide counter-ions ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i114 _journal_page_last i118 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.770 _cell_angle_beta 105.714 _cell_angle_gamma 107.973 _cell_length_a 8.9436 _cell_length_b 9.0892 _cell_length_c 14.2963 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8012 _[local]_cod_data_source_file sk1570IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' k98226 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.52 _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 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841.37 32.47 o -4 2 0 3026.40 2958.08 113.17 o -3 2 0 798.91 804.96 27.55 o -2 2 0 173.13 183.03 6.89 o -1 2 0 5637.07 5208.62 271.60 o 0 2 0 3473.42 3521.95 119.07 o 1 2 0 313.61 339.50 10.82 o 2 2 0 555.64 547.14 15.74 o 3 2 0 54.43 59.04 3.94 o 4 2 0 2148.31 2270.22 80.69 o 5 2 0 1098.39 1129.70 35.43 o 6 2 0 2082.50 2159.02 84.63 o 7 2 0 1026.48 1144.46 88.57 o 8 2 0 243.91 189.92 22.63 o 9 2 0 18.40 43.30 34.44 o -10 3 0 875.58 864.99 45.27 o -9 3 0 1.26 0.00 7.87 o -8 3 0 31.22 28.54 9.84 o -7 3 0 135.04 131.86 9.84 o -6 3 0 2360.56 2507.38 86.60 o -5 3 0 244.42 234.21 6.89 o -4 3 0 210.80 192.88 8.86 o -3 3 0 47221.44 45904.37 1532.18 o -2 3 0 280.34 333.60 11.81 o -1 3 0 0.37 4.92 3.94 o 0 3 0 4793.99 5182.05 159.42 o 1 3 0 1115.41 1117.89 34.44 o 2 3 0 137.57 185.99 7.87 o 3 3 0 13.86 10.82 4.92 o 4 3 0 2230.30 2320.41 73.80 o 5 3 0 230.03 207.64 23.62 o 6 3 0 656.90 666.21 50.19 o 7 3 0 218.39 211.57 19.68 o 8 3 0 587.52 532.38 69.87 o -10 4 0 0.09 -5.90 9.84 o -9 4 0 326.48 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-6 8 0 1009.24 1169.06 57.08 o -5 8 0 1.77 15.74 7.87 o -4 8 0 97.15 80.69 12.79 o -3 8 0 216.42 222.40 14.76 o -2 8 0 3169.66 3224.76 105.29 o -1 8 0 237.62 227.32 15.74 o 0 8 0 2025.91 2093.09 72.82 o 1 8 0 4498.20 5052.16 197.80 o 2 8 0 39.99 16.73 13.78 o 3 8 0 549.05 514.66 32.47 o 4 8 0 45.15 13.78 18.70 o -8 9 0 40.60 50.19 31.49 o -7 9 0 3.87 0.98 20.67 o -6 9 0 1009.14 962.41 62.98 o -5 9 0 1644.70 1757.53 66.92 o -4 9 0 341.70 341.47 19.68 o -3 9 0 1938.03 2002.56 72.82 o -2 9 0 323.83 317.85 18.70 o -1 9 0 438.96 387.72 22.63 o 0 9 0 47.43 29.52 15.74 o 1 9 0 468.40 422.16 23.62 o 2 9 0 224.13 169.26 20.67 o 3 9 0 8.13 -14.76 22.63 o -7 10 0 78.53 31.49 30.51 o -6 10 0 64.25 46.25 29.52 o -5 10 0 104.39 110.21 15.74 o -4 10 0 132.62 138.75 23.62 o -3 10 0 1.07 -9.84 20.67 o -2 10 0 26.08 -0.98 26.57 o -1 10 0 57.00 14.76 27.55 o 0 10 0 784.96 736.08 71.84 o 1 10 0 312.17 314.90 40.35 o -5 11 0 250.98 233.22 21.65 o -4 11 0 79.41 102.34 34.44 o -3 11 0 170.44 160.40 36.41 o 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69.87 o 3 -8 1 1.78 5.90 12.79 o 4 -8 1 2679.03 2871.48 106.28 o 5 -8 1 704.23 750.84 28.54 o 6 -8 1 171.35 195.83 16.73 o 7 -8 1 0.43 0.98 15.74 o 8 -8 1 13.89 0.98 20.67 o 9 -8 1 109.44 141.70 36.41 o -5 -7 1 103.64 89.55 16.73 o -4 -7 1 1.68 7.87 13.78 o -3 -7 1 69.75 67.90 13.78 o -2 -7 1 829.03 838.42 34.44 o -1 -7 1 3.64 5.90 10.82 o 0 -7 1 196.93 198.78 11.81 o 1 -7 1 43.61 35.43 9.84 o 2 -7 1 107.66 126.94 11.81 o 3 -7 1 0.51 -7.87 9.84 o 4 -7 1 65.58 68.88 7.87 o 5 -7 1 1920.79 2116.71 87.58 o 6 -7 1 8.66 2.95 10.82 o 7 -7 1 62.35 69.87 15.74 o 8 -7 1 9.59 9.84 15.74 o 9 -7 1 20.21 48.22 21.65 o -6 -6 1 126.06 112.18 24.60 o -5 -6 1 975.55 954.54 45.27 o -4 -6 1 428.78 409.37 21.65 o -3 -6 1 4.45 0.98 10.82 o -2 -6 1 113.64 108.25 9.84 o -1 -6 1 73.93 59.04 9.84 o 0 -6 1 63.44 85.61 10.82 o 1 -6 1 182.88 167.29 10.82 o 2 -6 1 961.78 970.28 39.36 o 3 -6 1 6.72 0.98 10.82 o 4 -6 1 897.24 838.42 29.52 o 5 -6 1 207.54 204.68 15.74 o 6 -6 1 316.88 371.97 23.62 o 7 -6 1 147.84 143.67 10.82 o 8 -6 1 1296.14 1360.95 57.08 o 9 -6 1 180.79 186.97 15.74 o 10 -6 1 38.66 29.52 16.73 o -7 -5 1 0.72 15.74 32.47 o -6 -5 1 945.64 926.00 60.03 o -5 -5 1 96.75 76.76 10.82 o -4 -5 1 402.80 403.46 18.70 o -3 -5 1 32.62 24.60 8.86 o -2 -5 1 2469.57 2503.45 111.20 o -1 -5 1 20.35 29.52 7.87 o 0 -5 1 32.64 29.52 7.87 o 1 -5 1 172.19 189.92 9.84 o 2 -5 1 2787.13 2672.70 87.58 o 3 -5 1 22.98 6.89 8.86 o 4 -5 1 622.16 611.10 28.54 o 5 -5 1 6804.77 7239.72 190.91 o 6 -5 1 90.23 100.37 8.86 o 7 -5 1 210.46 227.32 13.78 o 8 -5 1 2.30 -7.87 10.82 o 9 -5 1 830.73 861.05 45.27 o 10 -5 1 36.42 55.11 16.73 o -8 -4 1 498.14 407.40 49.20 o -7 -4 1 191.43 215.51 23.62 o -6 -4 1 92.60 68.88 17.71 o -5 -4 1 98.75 102.34 12.79 o -4 -4 1 1336.98 1361.94 55.11 o -3 -4 1 2479.15 2587.09 84.63 o -2 -4 1 4517.18 4654.60 128.91 o -1 -4 1 2094.85 1957.29 63.96 o 0 -4 1 3666.23 3916.55 136.78 o 1 -4 1 143.07 144.66 9.84 o 2 -4 1 2050.82 1976.97 80.69 o 3 -4 1 62.07 62.98 4.92 o 4 -4 1 2721.78 2854.75 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8.86 2.95 o -4 0 1 1489.83 1758.51 80.69 o -3 0 1 3852.09 4160.60 220.43 o -2 0 1 1187.54 1324.54 67.90 o 2 0 1 2921.45 2902.97 130.88 o 3 0 1 10647.72 11186.78 429.05 o 4 0 1 7585.64 7900.02 329.66 o 5 0 1 2691.74 2728.79 96.44 o 6 0 1 804.55 846.29 30.51 o 7 0 1 1080.86 1182.84 42.31 o 8 0 1 41.15 33.46 7.87 o 9 0 1 5.53 -27.55 28.54 o -10 1 1 36.92 34.44 17.71 o -9 1 1 5.67 28.54 15.74 o -8 1 1 72.73 78.72 4.92 o -7 1 1 1428.64 1548.91 48.22 o -6 1 1 167.55 160.40 11.81 o -5 1 1 8.19 5.90 7.87 o -4 1 1 992.45 1040.15 48.22 o -3 1 1 421.06 417.24 22.63 o -2 1 1 13341.78 12490.66 342.45 o 1 1 1 7953.77 7557.57 262.74 o 2 1 1 2061.86 2215.12 109.23 o 3 1 1 1341.98 1359.97 48.22 o 4 1 1 125.01 141.70 8.86 o 5 1 1 8291.39 8469.79 295.22 o 6 1 1 11.70 13.78 6.89 o 7 1 1 17.14 12.79 7.87 o 8 1 1 180.71 185.00 8.86 o 9 1 1 363.55 318.84 50.19 o -10 2 1 60.85 66.92 15.74 o -9 2 1 56.19 61.01 8.86 o -8 2 1 2360.04 2461.13 73.80 o -7 2 1 13.11 10.82 7.87 o -6 2 1 81.83 68.88 10.82 o -5 2 1 1812.17 1942.53 66.92 o -4 2 1 403.02 405.43 12.79 o -3 2 1 1838.27 1906.12 48.22 o -2 2 1 2839.56 2646.13 72.82 o -1 2 1 13280.59 12444.41 409.37 o 0 2 1 214.28 214.52 6.89 o 1 2 1 179.98 177.13 6.89 o 2 2 1 729.51 782.33 24.60 o 3 2 1 3785.45 3676.44 129.90 o 4 2 1 120.29 123.01 7.87 o 5 2 1 29.82 31.49 7.87 o 6 2 1 128.19 155.48 10.82 o 7 2 1 82.55 79.71 8.86 o 8 2 1 295.84 279.47 23.62 o 9 2 1 43.99 38.38 26.57 o -10 3 1 257.63 236.17 14.76 o -9 3 1 68.68 62.98 8.86 o -8 3 1 30.68 12.79 6.89 o -7 3 1 184.78 184.02 8.86 o -6 3 1 2.62 12.79 4.92 o -5 3 1 418.19 423.15 10.82 o -4 3 1 71.86 65.93 4.92 o -3 3 1 53.24 52.16 2.95 o -2 3 1 1150.64 1053.93 30.51 o -1 3 1 6.07 0.98 3.94 o 0 3 1 1117.70 1157.25 34.44 o 1 3 1 1960.97 1883.49 55.11 o 2 3 1 1776.36 1913.99 54.12 o 3 3 1 865.46 832.51 35.43 o 4 3 1 53.99 46.25 7.87 o 5 3 1 0.45 3.94 7.87 o 6 3 1 819.36 856.13 26.57 o 7 3 1 279.32 263.73 21.65 o 8 3 1 269.33 241.09 37.39 o -10 4 1 79.33 83.64 9.84 o -9 4 1 1.18 -4.92 6.89 o -8 4 1 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