#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219711.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_2219711_Fobs loop_ _publ_author_name 'Quan, Li' 'Yin, Handong' 'Wang, Daqi' _publ_section_title ; Chlorido(2-chloronicotinato)triphenylantimony(V) ; _journal_coeditor_code SI2109 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1302 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.291 _cell_angle_gamma 90.000 _cell_length_a 11.9580 _cell_length_b 15.4428 _cell_length_c 12.0264 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file si2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071030g in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 497.13 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 34761.47 34442.03 351.29 o 4 0 0 4676.66 4286.33 58.22 o 6 0 0 11892.50 12288.49 161.73 o 8 0 0 99.76 86.14 17.14 o 10 0 0 1214.28 1103.93 50.23 o 12 0 0 197.19 166.94 51.12 o 14 0 0 183.03 178.18 56.37 o 1 1 0 9397.33 9548.89 127.64 o 2 1 0 4768.22 4903.79 42.74 o 3 1 0 357.82 333.10 10.95 o 4 1 0 1981.84 2146.86 37.18 o 5 1 0 10.60 -14.95 9.97 o 6 1 0 3084.55 3247.43 38.36 o 7 1 0 467.60 492.48 34.32 o 8 1 0 4846.63 5008.56 62.16 o 9 1 0 0.71 -12.16 8.11 o 10 1 0 3208.84 3422.42 73.35 o 11 1 0 37.55 26.00 15.86 o 12 1 0 2702.31 2920.60 75.35 o 13 1 0 23.45 -39.51 26.34 o 14 1 0 1105.24 1179.36 68.37 o 0 2 0 24243.85 23602.94 442.17 o 1 2 0 39.38 51.03 10.15 o 2 2 0 19376.13 19354.45 176.84 o 3 2 0 499.44 523.23 10.55 o 4 2 0 17222.53 17640.48 135.54 o 5 2 0 1036.28 991.29 18.05 o 6 2 0 3845.75 3680.64 41.84 o 7 2 0 422.04 371.51 14.28 o 8 2 0 235.56 197.69 16.15 o 9 2 0 1013.00 954.78 24.23 o 10 2 0 471.12 489.44 23.08 o 11 2 0 449.68 434.08 34.22 o 12 2 0 239.65 251.57 31.53 o 13 2 0 492.93 572.74 55.87 o 14 2 0 180.94 155.61 40.69 o 1 3 0 4961.38 5257.39 95.59 o 2 3 0 289.32 277.28 10.06 o 3 3 0 8673.53 8453.67 76.12 o 4 3 0 6487.05 6688.12 59.53 o 5 3 0 705.71 686.72 15.22 o 6 3 0 3464.68 3604.99 47.15 o 7 3 0 210.11 192.79 13.21 o 8 3 0 2771.55 2780.55 39.41 o 9 3 0 37.71 23.32 11.35 o 10 3 0 2594.66 2623.54 54.61 o 11 3 0 85.15 67.10 21.96 o 12 3 0 1889.71 1929.35 61.83 o 13 3 0 2.32 10.08 22.28 o 0 4 0 6000.23 5999.32 128.48 o 1 4 0 2504.27 2590.84 47.10 o 2 4 0 16637.53 16944.36 219.52 o 3 4 0 4484.62 4452.51 58.70 o 4 4 0 20869.83 21587.63 202.20 o 5 4 0 5854.28 5978.31 62.75 o 6 4 0 2900.15 2720.97 38.28 o 7 4 0 3168.31 3030.44 39.65 o 8 4 0 1665.15 1717.55 30.59 o 9 4 0 2542.57 2596.02 45.75 o 10 4 0 448.85 478.19 27.39 o 11 4 0 753.53 761.69 34.32 o 12 4 0 496.36 487.26 40.04 o 13 4 0 813.26 852.44 74.08 o 1 5 0 761.41 775.58 34.08 o 2 5 0 487.80 548.32 16.55 o 3 5 0 4049.07 4116.50 57.32 o 4 5 0 1655.24 1625.35 28.49 o 5 5 0 5409.13 5353.49 65.21 o 6 5 0 5747.95 5810.66 80.57 o 7 5 0 3313.36 3342.26 46.50 o 8 5 0 1398.14 1380.13 35.26 o 9 5 0 688.61 628.62 32.62 o 10 5 0 2605.57 2567.27 123.14 o 11 5 0 360.16 317.39 39.22 o 12 5 0 1083.07 1056.80 59.47 o 13 5 0 65.13 59.72 32.53 o 0 6 0 6406.70 6810.80 152.76 o 1 6 0 214.24 204.98 16.58 o 2 6 0 11525.64 11518.92 169.21 o 3 6 0 12441.34 12555.51 145.58 o 4 6 0 7373.65 7733.67 98.17 o 5 6 0 26499.64 26422.94 249.98 o 6 6 0 1616.58 1682.52 33.39 o 7 6 0 6720.97 6571.35 82.29 o 8 6 0 56.92 19.91 18.97 o 9 6 0 4303.36 4405.76 106.11 o 10 6 0 0.04 5.54 23.48 o 11 6 0 2010.11 1925.26 74.66 o 12 6 0 91.78 13.59 28.31 o 13 6 0 684.23 670.63 53.51 o 1 7 0 18559.76 19503.16 273.51 o 2 7 0 466.67 511.00 23.11 o 3 7 0 3496.02 3469.68 55.40 o 4 7 0 806.29 822.86 24.89 o 5 7 0 2637.75 2501.71 41.47 o 6 7 0 62.96 55.20 11.09 o 7 7 0 4315.77 4322.07 62.80 o 8 7 0 259.51 246.69 30.74 o 9 7 0 204.46 242.15 33.22 o 10 7 0 947.88 884.41 51.00 o 11 7 0 2.36 -9.94 25.05 o 12 7 0 279.54 273.55 41.58 o 13 7 0 58.76 17.56 29.63 o 1 8 0 2501.43 2591.54 58.46 o 2 8 0 5540.80 5544.64 98.45 o 3 8 0 2784.85 3022.82 66.94 o 4 8 0 953.09 928.94 27.90 o 5 8 0 5950.24 6085.22 77.09 o 6 8 0 12.49 16.97 10.08 o 7 8 0 6822.18 7241.45 405.11 o 8 8 0 109.18 117.29 26.37 o 9 8 0 4883.58 5127.85 298.91 o 10 8 0 17.72 -6.79 23.99 o 11 8 0 1915.31 2010.91 150.77 o 12 8 0 24.14 -24.02 25.83 o 1 9 0 8039.92 8094.15 135.35 o 2 9 0 2.48 -12.96 10.10 o 3 9 0 5603.25 5685.71 106.51 o 4 9 0 114.95 109.87 17.78 o 5 9 0 3580.05 3792.56 57.69 o 6 9 0 3.34 -5.23 16.57 o 7 9 0 1663.24 1764.55 138.79 o 8 9 0 511.24 514.68 51.57 o 9 9 0 44.24 70.26 25.77 o 10 9 0 41.53 28.22 26.25 o 11 9 0 2.23 3.19 31.81 o 12 9 0 0.09 -37.06 24.71 o 0 10 0 658.71 682.98 44.60 o 1 10 0 1.12 -2.07 10.80 o 2 10 0 254.49 260.35 28.46 o 3 10 0 1096.80 1028.67 58.57 o 4 10 0 204.63 190.26 18.13 o 5 10 0 3513.48 3540.10 64.50 o 6 10 0 4.34 9.16 16.55 o 7 10 0 4749.53 4832.43 165.90 o 8 10 0 8.53 39.15 24.22 o 9 10 0 5303.41 5320.15 128.64 o 10 10 0 41.23 71.58 29.91 o 11 10 0 2485.79 2497.24 91.45 o 1 11 0 6247.98 6408.96 119.99 o 2 11 0 1702.38 1671.85 52.93 o 3 11 0 7424.00 7369.39 108.08 o 4 11 0 186.82 123.66 17.54 o 5 11 0 3394.98 3387.48 100.76 o 6 11 0 0.70 -19.01 18.33 o 7 11 0 1912.47 1869.31 67.85 o 8 11 0 62.19 60.73 27.27 o 9 11 0 1133.12 1148.23 69.97 o 10 11 0 367.66 428.39 47.94 o 11 11 0 35.00 39.02 31.29 o 0 12 0 1347.57 1199.21 65.62 o 1 12 0 127.24 170.59 53.56 o 2 12 0 1841.69 1683.36 81.02 o 3 12 0 1589.78 1666.01 45.23 o 4 12 0 1052.20 958.05 56.12 o 5 12 0 5237.20 5237.62 204.86 o 6 12 0 49.36 70.91 24.91 o 7 12 0 3181.33 3160.81 92.15 o 8 12 0 15.04 19.72 25.59 o 9 12 0 2369.73 2351.08 85.40 o 10 12 0 18.10 11.24 28.18 o 1 13 0 122.48 146.40 23.52 o 2 13 0 36.39 22.70 17.62 o 3 13 0 864.36 856.86 34.17 o 4 13 0 127.56 122.79 25.58 o 5 13 0 2017.93 2016.55 103.38 o 6 13 0 776.36 716.70 56.83 o 7 13 0 731.03 791.09 49.42 o 8 13 0 366.05 413.50 45.56 o 9 13 0 377.31 441.41 58.19 o 10 13 0 743.81 761.74 79.04 o 0 14 0 2187.38 2270.09 99.31 o 1 14 0 570.46 533.97 36.92 o 2 14 0 1629.41 1621.26 59.30 o 3 14 0 2217.52 2293.55 73.04 o 4 14 0 2446.61 2553.62 77.36 o 5 14 0 789.96 801.35 67.97 o 6 14 0 1090.80 1018.11 102.86 o 7 14 0 1838.24 1855.82 74.01 o 8 14 0 107.58 122.88 34.47 o 9 14 0 853.70 909.34 62.17 o 1 15 0 2164.27 2277.37 72.51 o 2 15 0 188.76 223.13 45.50 o 3 15 0 891.93 852.71 52.74 o 4 15 0 1054.11 1098.35 53.65 o 5 15 0 415.97 395.50 58.73 o 6 15 0 967.29 960.28 55.48 o 7 15 0 137.15 96.05 38.52 o 8 15 0 766.32 753.02 54.16 o 0 16 0 3078.24 2985.70 122.68 o 1 16 0 78.67 69.24 36.25 o 2 16 0 2745.69 2851.02 88.07 o 3 16 0 177.15 128.73 30.67 o 4 16 0 1298.92 1349.13 88.99 o 5 16 0 12.09 -25.55 32.98 o 6 16 0 665.29 637.86 47.61 o 1 17 0 683.12 675.73 66.52 o 2 17 0 482.59 493.35 45.80 o 3 17 0 345.46 394.82 42.92 o 4 17 0 275.79 246.69 54.93 o 5 17 0 96.40 79.75 42.05 o 1 18 0 0.92 -3.26 37.70 o 2 18 0 2850.92 3104.47 100.14 o -13 0 1 57.15 4.89 37.52 o -11 0 1 85.33 27.55 31.72 o -9 0 1 3898.91 3947.70 71.73 o -7 0 1 10285.81 10029.41 127.59 o -5 0 1 66409.01 67225.79 1262.95 o -3 0 1 247134.28 181197.28 3352.85 o -1 0 1 40633.58 39648.33 3142.91 o 1 0 1 15347.46 14923.93 214.38 o 3 0 1 1288.49 1250.45 23.23 o 5 0 1 1790.78 1883.92 35.99 o 7 0 1 1288.78 1219.75 33.40 o 9 0 1 1105.70 1045.66 58.18 o 11 0 1 2047.36 1976.88 101.75 o 13 0 1 1408.51 1696.23 112.03 o -14 1 1 2.92 -2.12 28.70 o -13 1 1 1180.19 1130.09 62.48 o -12 1 1 46.31 -16.96 24.68 o -11 1 1 592.48 586.50 28.87 o -10 1 1 45.15 8.99 10.18 o -9 1 1 2743.73 2861.22 43.79 o -8 1 1 287.75 235.53 15.72 o -7 1 1 19.64 8.71 7.64 o -6 1 1 1025.13 997.07 19.68 o -5 1 1 115.05 184.62 12.27 o -4 1 1 10548.92 10658.11 146.22 o -3 1 1 48.63 101.22 28.23 o -2 1 1 63.44 84.73 12.24 o -1 1 1 8414.54 8702.92 178.36 o 0 1 1 169.32 187.62 6.44 o 1 1 1 21877.93 20719.12 270.39 o 2 1 1 4030.00 4207.20 53.18 o 3 1 1 8376.73 8570.11 69.73 o 4 1 1 3926.45 4049.55 47.14 o 5 1 1 10801.39 10892.38 91.19 o 6 1 1 36.86 17.48 6.26 o 7 1 1 10102.80 10100.80 121.00 o 8 1 1 31.81 9.86 8.96 o 9 1 1 5139.05 5253.61 69.68 o 10 1 1 175.95 181.96 21.14 o 11 1 1 2463.11 2391.36 56.14 o 12 1 1 0.08 -11.06 21.49 o 13 1 1 1152.72 1201.93 52.56 o 14 1 1 0.13 -22.04 28.83 o -14 2 1 91.83 20.85 30.17 o -13 2 1 1.57 -18.17 25.48 o -12 2 1 320.59 293.53 31.88 o -11 2 1 284.66 264.67 23.18 o -10 2 1 99.05 86.44 17.30 o -9 2 1 1667.10 1687.84 31.50 o -8 2 1 564.58 547.19 18.17 o -7 2 1 7834.24 7915.43 75.31 o -6 2 1 193.21 167.03 11.40 o -5 2 1 26407.30 26636.34 200.53 o -4 2 1 2258.80 2336.49 27.00 o -3 2 1 7542.47 7520.98 67.88 o -2 2 1 255.20 274.07 9.09 o -1 2 1 25610.21 24770.62 311.40 o 0 2 1 1061.57 1095.42 20.61 o 1 2 1 56876.80 49936.21 686.24 o 2 2 1 2203.80 2234.50 27.45 o 3 2 1 4310.29 4185.81 43.14 o 4 2 1 4227.03 4237.51 45.95 o 5 2 1 102.75 123.76 8.32 o 6 2 1 1442.74 1309.74 22.63 o 7 2 1 521.84 528.25 16.07 o 8 2 1 3225.68 3134.20 42.22 o 9 2 1 1492.70 1546.85 34.97 o 10 2 1 661.41 648.17 30.32 o 11 2 1 1356.09 1320.07 42.56 o 12 2 1 147.28 94.48 29.04 o 13 2 1 1706.96 1689.24 62.05 o -14 3 1 41.82 -17.94 39.88 o -13 3 1 1580.67 1675.83 177.94 o -12 3 1 184.91 168.47 26.93 o -11 3 1 1876.76 1854.07 52.79 o -10 3 1 135.43 97.43 17.32 o -9 3 1 921.16 889.29 23.51 o -8 3 1 1743.98 1733.79 30.42 o -7 3 1 522.43 525.70 16.19 o -6 3 1 7805.17 8233.78 89.86 o -5 3 1 387.17 394.92 12.41 o -4 3 1 1131.63 981.89 16.22 o -3 3 1 4747.14 4989.40 54.82 o -2 3 1 1100.33 1065.77 17.33 o -1 3 1 5154.89 5479.91 61.73 o 0 3 1 30890.52 29280.97 542.38 o 1 3 1 1209.79 1183.93 41.51 o 2 3 1 5054.24 5310.94 56.15 o 3 3 1 2210.25 2112.07 38.76 o 4 3 1 782.87 843.78 19.84 o 5 3 1 5044.42 5275.19 57.13 o 6 3 1 487.72 475.72 15.78 o 7 3 1 3166.65 3100.08 39.85 o 8 3 1 528.68 498.61 20.90 o 9 3 1 1983.54 2074.57 41.17 o 10 3 1 61.86 20.01 15.77 o 11 3 1 1863.54 1918.60 60.27 o 12 3 1 100.49 73.81 25.50 o 13 3 1 622.13 718.67 46.28 o -13 4 1 141.64 192.33 37.91 o -12 4 1 1305.56 1281.74 43.35 o -11 4 1 1082.41 1141.61 39.15 o -10 4 1 797.75 740.73 30.89 o -9 4 1 1536.68 1590.82 34.99 o -8 4 1 2359.50 2329.06 35.86 o -7 4 1 4801.31 4815.73 53.45 o -6 4 1 245.04 193.32 11.11 o -5 4 1 9157.28 9494.30 113.86 o -4 4 1 345.60 326.32 15.43 o -3 4 1 13615.79 13961.28 225.13 o -2 4 1 60.94 48.58 5.27 o -1 4 1 21499.05 21887.15 269.76 o 0 4 1 31608.22 32520.06 427.82 o 1 4 1 28692.09 28689.05 1623.51 o 2 4 1 352.36 353.24 12.95 o 3 4 1 8753.81 8750.32 110.03 o 4 4 1 7541.93 7502.53 80.65 o 5 4 1 1577.23 1524.71 27.97 o 6 4 1 7516.68 7668.19 87.65 o 7 4 1 2.31 0.49 9.15 o 8 4 1 3417.47 3451.80 59.74 o 9 4 1 4070.49 4170.37 70.36 o 10 4 1 441.26 458.47 32.85 o 11 4 1 2685.69 2692.21 124.75 o 12 4 1 884.13 774.13 75.68 o 13 4 1 1254.98 1245.38 88.63 o -13 5 1 886.43 846.87 57.26 o -12 5 1 613.00 638.96 46.53 o -11 5 1 924.93 971.36 42.08 o -10 5 1 1076.41 1053.28 42.34 o -9 5 1 985.36 977.54 37.96 o -8 5 1 1985.80 1995.61 42.04 o -7 5 1 3.34 1.32 8.38 o -6 5 1 2724.34 2755.29 38.93 o -5 5 1 543.78 521.50 15.36 o -4 5 1 2412.01 2382.76 35.64 o -3 5 1 3519.66 3714.17 47.08 o -2 5 1 546.76 539.52 15.75 o -1 5 1 848.27 880.06 39.70 o 0 5 1 14971.35 15789.18 387.98 o 1 5 1 11388.22 11076.01 267.93 o 2 5 1 6597.96 6460.35 102.89 o 3 5 1 3346.40 3459.25 44.48 o 4 5 1 4051.49 4068.03 51.71 o 5 5 1 6283.83 6761.92 78.02 o 6 5 1 1220.11 1161.64 26.85 o 7 5 1 3770.88 3821.79 69.85 o 8 5 1 94.80 74.32 17.60 o 9 5 1 1769.72 1707.28 53.32 o 10 5 1 1295.24 1285.07 58.76 o 11 5 1 1364.99 1382.86 64.26 o 12 5 1 497.23 517.25 51.26 o 13 5 1 235.47 270.87 42.36 o -13 6 1 12.34 -4.73 26.00 o -12 6 1 1965.82 2015.03 150.50 o -11 6 1 158.05 143.86 28.61 o -10 6 1 3369.49 3493.91 77.16 o -9 6 1 1368.63 1349.24 45.17 o -8 6 1 4586.41 4759.10 71.25 o -7 6 1 4429.25 4483.50 66.05 o -6 6 1 2255.40 2283.98 35.58 o -5 6 1 3939.57 3868.56 52.73 o -4 6 1 36.92 46.57 8.83 o -3 6 1 9611.14 9892.69 331.14 o -2 6 1 4882.73 4947.83 68.15 o -1 6 1 6580.38 6362.72 101.94 o 0 6 1 40054.80 40345.56 532.59 o 1 6 1 3799.68 3797.21 79.73 o 2 6 1 26247.26 26565.01 682.18 o 3 6 1 3996.86 4291.41 54.23 o 4 6 1 12228.64 12028.58 123.95 o 5 6 1 24.26 48.89 13.77 o 6 6 1 9149.08 9092.13 102.52 o 7 6 1 195.57 169.56 19.04 o 8 6 1 4423.80 4411.33 80.64 o 9 6 1 475.13 409.69 42.78 o 10 6 1 931.66 934.46 52.61 o 11 6 1 336.73 339.71 42.92 o 12 6 1 344.98 450.02 48.96 o 13 6 1 216.04 197.84 40.23 o -13 7 1 94.06 71.71 32.95 o -12 7 1 435.54 521.83 47.82 o -11 7 1 180.97 195.00 34.66 o -10 7 1 1894.85 1959.90 101.03 o -9 7 1 8.59 -26.02 18.92 o -8 7 1 2899.16 2949.97 62.48 o -7 7 1 165.02 130.85 18.75 o -6 7 1 3848.96 3807.04 55.22 o -5 7 1 67.59 52.99 13.22 o -4 7 1 14859.15 15769.07 182.05 o -3 7 1 170.25 159.71 12.91 o -2 7 1 8733.67 9136.77 114.18 o -1 7 1 620.29 638.81 29.46 o 0 7 1 5102.15 5295.81 91.84 o 1 7 1 333.58 433.55 21.46 o 2 7 1 3129.32 2987.18 62.53 o 3 7 1 360.35 354.20 17.36 o 4 7 1 1372.59 1292.90 27.70 o 5 7 1 1368.93 1362.34 29.63 o 6 7 1 32.75 36.21 10.95 o 7 7 1 2079.42 2062.53 50.18 o 8 7 1 7.27 0.61 13.59 o 9 7 1 1393.28 1441.39 89.73 o 10 7 1 854.92 858.87 51.15 o 11 7 1 383.82 278.61 66.25 o 12 7 1 648.48 667.02 55.30 o 13 7 1 34.80 -25.77 34.89 o -12 8 1 1245.41 1331.59 130.87 o -11 8 1 7.40 11.73 27.11 o -10 8 1 3178.70 3419.37 98.27 o -9 8 1 473.16 487.47 41.16 o -8 8 1 2483.36 2685.73 79.25 o -7 8 1 962.76 963.00 34.74 o -6 8 1 1657.96 1664.58 45.64 o -5 8 1 612.91 597.89 73.08 o -4 8 1 1445.98 1449.50 34.05 o -3 8 1 1252.37 1103.33 29.20 o -2 8 1 746.36 707.16 23.44 o -1 8 1 2729.95 2562.74 57.36 o 0 8 1 4594.23 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