#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/42/2204279.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_2204279_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Keegstra, Menno A.' 'Brandsma, Lambert' 'Spek, Anthony L.' _publ_section_title ; Bis(benzyltrimethylammonium) tetrachloronickelate(II) N-methylpyrrolidin-2-one solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1513 _journal_page_last m1515 _journal_volume 60 _journal_year 2004 _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 93.112 _cell_angle_gamma 90.000 _cell_length_a 18.5787 _cell_length_b 9.4933 _cell_length_c 17.3172 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8656 _[local]_cod_data_source_file bt6526Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S547A MOKA 50KV 25MA 22C ZR 080791' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.34 _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 6588.23 8104.73 121.04 o 3 0 0 4345.83 5804.17 115.01 o 4 0 0 45743.40 50137.05 382.19 o 5 0 0 1417.45 479.61 141.96 o 6 0 0 55399.16 59971.22 511.57 o 7 0 0 17523.01 16783.80 329.50 o 8 0 0 24.92 -282.20 282.20 o 9 0 0 9420.46 11704.54 244.33 o 10 0 0 819.83 841.13 125.21 o 11 0 0 3954.98 3636.58 148.64 o 12 0 0 554.09 434.69 127.33 o 13 0 0 91.97 -199.34 199.34 o 14 0 0 861.03 916.80 121.04 o 15 0 0 158.27 371.08 107.82 o 16 0 0 115.49 330.33 107.56 o 17 0 0 8.09 -27.34 192.73 o 18 0 0 55.08 126.56 195.94 o 19 0 0 474.26 640.89 131.50 o 20 0 0 240.26 134.20 217.31 o 21 0 0 176.72 152.10 141.00 o 1 1 0 10273.72 10155.38 130.41 o 2 1 0 2804.03 3489.29 67.77 o 3 1 0 19925.53 21090.93 233.68 o 4 1 0 234.11 156.98 41.65 o 5 1 0 444.65 388.09 50.57 o 6 1 0 5709.31 5947.35 130.16 o 7 1 0 1525.41 1865.69 78.75 o 8 1 0 38.70 50.12 108.91 o 9 1 0 10941.19 11189.05 229.25 o 10 1 0 16869.42 17748.93 345.22 o 11 1 0 340.19 662.26 126.43 o 12 1 0 4819.09 5011.43 134.58 o 13 1 0 2026.77 1723.21 125.79 o 14 1 0 9.23 -9.63 100.83 o 15 1 0 459.54 531.27 106.34 o 16 1 0 47.43 -33.63 178.67 o 17 1 0 115.23 -45.70 191.77 o 18 1 0 788.71 710.98 129.39 o 19 1 0 174.58 -199.60 222.44 o 20 1 0 247.65 85.87 135.10 o 21 1 0 148.82 301.90 137.34 o 0 2 0 67774.46 56434.43 394.00 o 1 2 0 5754.61 5668.24 107.05 o 2 2 0 199.17 184.96 39.28 o 3 2 0 390.00 387.39 46.85 o 4 2 0 1108.60 1050.93 59.49 o 5 2 0 662.79 956.53 59.43 o 6 2 0 88.59 203.45 53.72 o 7 2 0 13.41 -57.25 95.11 o 8 2 0 2815.56 2617.42 88.63 o 9 2 0 116.48 178.55 61.68 o 10 2 0 1910.65 1988.33 92.35 o 11 2 0 1575.49 1472.91 93.00 o 12 2 0 698.55 784.65 92.67 o 13 2 0 2885.06 2944.79 132.53 o 14 2 0 2058.46 2050.52 124.83 o 15 2 0 453.89 582.68 103.46 o 16 2 0 26.16 -113.73 180.54 o 17 2 0 469.87 513.05 115.39 o 18 2 0 19.02 -190.74 190.74 o 19 2 0 316.21 258.39 125.47 o 20 2 0 436.58 381.16 134.13 o 21 2 0 47.48 0.00 220.52 o 1 3 0 8.48 143.44 55.39 o 2 3 0 1258.20 1438.77 67.77 o 3 3 0 0.75 66.49 52.69 o 4 3 0 361.43 213.91 55.84 o 5 3 0 638.24 616.50 58.92 o 6 3 0 7.07 -60.91 104.80 o 7 3 0 33.69 24.52 57.25 o 8 3 0 2760.59 2743.91 95.18 o 9 3 0 1474.92 1339.35 83.75 o 10 3 0 2578.13 2705.15 106.73 o 11 3 0 527.14 574.53 87.09 o 12 3 0 132.10 136.51 85.81 o 13 3 0 575.65 657.32 93.32 o 14 3 0 2.15 102.75 168.98 o 15 3 0 236.61 338.54 100.12 o 16 3 0 201.70 -73.42 172.00 o 17 3 0 8.45 -78.17 191.77 o 18 3 0 52.90 104.48 201.01 o 19 3 0 28.79 194.46 120.79 o 20 3 0 93.16 -71.50 213.97 o 0 4 0 2984.62 3709.62 97.62 o 1 4 0 2365.50 2077.54 81.51 o 2 4 0 75.87 12.90 106.47 o 3 4 0 2551.46 2550.54 88.89 o 4 4 0 7619.61 6957.59 139.65 o 5 4 0 2687.90 2585.46 89.21 o 6 4 0 86.62 199.92 66.10 o 7 4 0 1218.40 1048.88 80.80 o 8 4 0 1719.74 1509.04 90.62 o 9 4 0 2.23 -125.34 137.92 o 10 4 0 6.29 -22.33 76.44 o 11 4 0 978.80 909.55 101.85 o 12 4 0 276.54 244.78 93.12 o 13 4 0 118.43 146.07 94.28 o 14 4 0 2901.83 2961.35 140.68 o 15 4 0 360.33 228.35 104.42 o 16 4 0 7.55 -54.94 103.78 o 17 4 0 17.47 151.72 105.06 o 18 4 0 16.97 -12.19 120.91 o 19 4 0 84.17 -11.68 214.49 o 1 5 0 3112.02 3962.87 115.33 o 2 5 0 11241.10 10244.02 200.24 o 3 5 0 724.37 600.84 79.39 o 4 5 0 9600.51 8787.47 168.21 o 5 5 0 4643.36 4333.95 130.99 o 6 5 0 17.61 93.51 74.38 o 7 5 0 1488.13 1350.07 94.66 o 8 5 0 5.37 67.90 146.39 o 9 5 0 788.99 776.89 98.32 o 10 5 0 1385.20 1422.79 116.68 o 11 5 0 904.64 840.23 109.23 o 12 5 0 140.55 154.09 90.69 o 13 5 0 624.46 694.48 103.97 o 14 5 0 0.03 -102.75 181.43 o 15 5 0 93.20 309.47 103.97 o 16 5 0 46.74 20.86 191.90 o 17 5 0 105.30 229.44 120.14 o 18 5 0 2.35 -210.83 210.83 o 19 5 0 38.29 -54.10 127.78 o 0 6 0 6490.64 6139.57 156.98 o 1 6 0 3728.37 3629.71 130.16 o 2 6 0 289.06 239.26 84.59 o 3 6 0 2405.24 2408.13 115.71 o 4 6 0 1965.67 1846.50 106.09 o 5 6 0 1188.89 977.32 111.80 o 6 6 0 2098.10 2505.62 124.12 o 7 6 0 249.36 135.61 95.69 o 8 6 0 1020.70 1026.61 103.91 o 9 6 0 3.90 -164.04 164.04 o 10 6 0 65.63 61.61 95.88 o 11 6 0 467.69 87.60 179.06 o 12 6 0 555.29 629.73 113.15 o 13 6 0 242.49 262.24 105.96 o 14 6 0 650.88 756.74 113.79 o 15 6 0 52.87 75.35 182.65 o 16 6 0 122.41 127.91 122.26 o 17 6 0 45.10 282.64 121.04 o 1 7 0 22.78 -189.52 189.52 o 2 7 0 519.42 374.55 107.95 o 3 7 0 198.79 165.00 102.49 o 4 7 0 203.36 360.30 98.26 o 5 7 0 106.59 214.87 95.69 o 6 7 0 193.76 -100.89 194.59 o 7 7 0 696.01 860.51 116.81 o 8 7 0 364.65 541.99 101.40 o 9 7 0 1415.06 1521.69 118.47 o 10 7 0 357.52 57.63 191.83 o 11 7 0 62.59 69.44 175.72 o 12 7 0 415.33 489.88 111.22 o 13 7 0 450.60 517.35 123.87 o 14 7 0 0.48 -112.83 203.58 o 15 7 0 110.09 -47.24 202.68 o 16 7 0 92.33 136.00 220.33 o 0 8 0 768.43 738.19 137.66 o 1 8 0 129.71 28.24 183.62 o 2 8 0 104.33 244.91 105.45 o 3 8 0 17.11 37.99 188.81 o 4 8 0 1.70 -173.03 182.59 o 5 8 0 105.37 304.72 105.25 o 6 8 0 2.64 -181.37 181.37 o 7 8 0 1.44 60.52 170.78 o 8 8 0 0.72 82.21 180.15 o 9 8 0 128.39 207.49 107.50 o 10 8 0 88.89 -108.40 204.92 o 11 8 0 20.48 -11.30 183.62 o 12 8 0 1.98 34.66 197.61 o 13 8 0 54.53 -204.67 214.81 o 14 8 0 22.62 54.30 121.49 o 1 9 0 16.80 -181.63 181.63 o 2 9 0 16.53 -11.36 117.13 o 3 9 0 1.31 -211.28 211.28 o 4 9 0 48.38 137.92 114.05 o 5 9 0 6.39 -101.27 197.80 o 6 9 0 9.12 68.54 169.75 o 7 9 0 0.08 172.06 120.66 o 8 9 0 33.15 35.04 208.77 o 9 9 0 2.97 83.95 188.49 o 10 9 0 155.01 298.43 126.37 o 11 9 0 51.84 -25.09 222.12 o 12 9 0 15.03 -103.97 221.55 o 0 10 0 248.42 311.85 155.12 o 1 10 0 59.40 -125.66 214.04 o 2 10 0 0.04 -38.57 226.62 o 3 10 0 37.37 -51.60 223.47 o 4 10 0 38.22 210.38 129.64 o 5 10 0 74.27 -235.92 235.92 o -21 1 1 32.56 -24.07 211.53 o -20 1 1 73.69 -33.95 206.91 o -19 1 1 6.05 -105.13 204.60 o -18 1 1 8.29 -78.43 184.58 o -17 1 1 0.15 -119.05 186.12 o -16 1 1 541.57 679.40 109.36 o -15 1 1 0.07 39.28 95.76 o -14 1 1 465.16 428.46 97.94 o -13 1 1 531.80 546.81 95.37 o -12 1 1 59.34 115.27 79.45 o -11 1 1 7.81 -136.57 138.56 o -10 1 1 2446.75 3021.04 100.31 o -9 1 1 240.97 313.84 67.00 o -8 1 1 44.59 -100.70 103.78 o -7 1 1 311.18 253.19 57.95 o -6 1 1 839.84 691.85 57.76 o -5 1 1 2016.47 1795.60 60.26 o -4 1 1 422.19 509.65 40.56 o -3 1 1 2416.97 2372.77 50.70 o -2 1 1 7056.89 6017.37 110.58 o -1 1 1 449.38 339.89 25.22 o 0 1 1 1041.30 834.67 27.31 o 1 1 1 406.19 373.01 25.29 o 2 1 1 2624.58 2420.77 50.25 o 3 1 1 5549.34 5194.79 107.50 o 4 1 1 44.15 125.21 37.35 o 5 1 1 5436.21 5359.66 105.64 o 6 1 1 4.06 -28.69 93.70 o 7 1 1 8459.52 9161.57 184.45 o 8 1 1 3622.70 4091.61 99.09 o 9 1 1 374.12 476.98 66.43 o 10 1 1 2048.90 2167.97 94.21 o 11 1 1 876.40 953.57 84.01 o 12 1 1 7.01 75.41 146.46 o 13 1 1 386.68 316.72 97.62 o 14 1 1 717.22 752.24 96.40 o 15 1 1 718.39 589.68 109.55 o 16 1 1 534.21 498.74 110.64 o 17 1 1 176.38 119.89 192.09 o 18 1 1 51.69 310.18 104.68 o 19 1 1 0.81 -106.47 200.30 o 20 1 1 30.88 304.79 124.06 o 21 1 1 19.61 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184.64 85.23 79.33 o 13 2 1 8.02 33.05 87.41 o 14 2 1 51.26 45.31 89.59 o 15 2 1 711.97 865.58 109.04 o 16 2 1 227.17 79.77 189.46 o 17 2 1 231.06 204.80 96.27 o 18 2 1 19.67 -20.15 196.64 o 19 2 1 60.00 268.46 122.77 o 20 2 1 82.54 185.35 128.23 o -20 3 1 12.98 -12.07 217.57 o -19 3 1 183.42 283.54 122.84 o -18 3 1 22.51 -189.71 189.71 o -17 3 1 749.63 919.17 122.33 o -16 3 1 46.90 18.55 171.61 o -15 3 1 81.56 -179.51 179.51 o -14 3 1 91.72 -71.43 166.93 o -13 3 1 155.12 89.02 158.59 o -12 3 1 130.64 265.38 88.31 o -11 3 1 1295.10 1289.36 93.00 o -10 3 1 2001.17 1952.65 99.35 o -9 3 1 5.26 -83.63 118.41 o -8 3 1 1824.26 1728.60 81.38 o -7 3 1 2010.21 1968.82 82.73 o -6 3 1 14.82 8.54 95.18 o -5 3 1 126.72 65.53 52.18 o -4 3 1 865.48 941.25 57.25 o -3 3 1 5141.06 4422.33 84.97 o -2 3 1 3253.33 2876.25 71.50 o -1 3 1 532.48 433.72 51.09 o 0 3 1 255.61 187.73 52.43 o 1 3 1 389.66 323.85 49.93 o 2 3 1 4811.94 4066.45 82.79 o 3 3 1 198.33 195.81 47.43 o 4 3 1 3.38 -89.47 89.47 o 5 3 1 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84.72 o -6 5 1 1470.02 1245.01 90.56 o -5 5 1 2262.19 2031.21 91.46 o -4 5 1 155.12 68.09 119.89 o -3 5 1 453.44 422.68 62.77 o -2 5 1 2936.19 2567.68 92.80 o -1 5 1 0.02 68.54 58.40 o 0 5 1 5025.86 4724.27 75.51 o 1 5 1 364.02 441.74 66.94 o 2 5 1 1818.23 1528.88 79.71 o 3 5 1 5945.97 5394.06 116.93 o 4 5 1 1919.35 2077.80 86.83 o 5 5 1 1995.83 1893.86 91.39 o 6 5 1 3605.54 3463.62 111.09 o 7 5 1 9.05 -17.84 75.86 o 8 5 1 525.92 618.94 84.40 o 9 5 1 2433.23 2270.08 119.31 o 10 5 1 211.54 227.39 91.26 o 11 5 1 1049.91 1039.70 108.72 o 12 5 1 163.40 91.58 158.20 o 13 5 1 32.06 26.70 162.76 o 14 5 1 547.09 486.61 111.80 o 15 5 1 49.27 0.00 184.13 o 16 5 1 17.16 30.42 115.39 o 17 5 1 292.97 466.71 123.16 o 18 5 1 42.56 -35.68 195.17 o -17 6 1 42.72 217.76 123.74 o -16 6 1 13.89 -123.61 123.61 o -15 6 1 38.73 -27.28 111.61 o -14 6 1 4.13 -112.96 180.02 o -13 6 1 266.63 536.86 101.72 o -12 6 1 21.53 -177.71 177.71 o -11 6 1 0.35 67.32 91.07 o -10 6 1 243.78 292.27 95.43 o -9 6 1 6.28 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