#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222958.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_2222958_Fobs loop_ _publ_author_name 'Li, Li-Min' 'Jian, Fang-Fang' 'Ren, Xiao-Yan' _publ_section_title ; Tetrapyridinebis(trichloroacetato)nickel(II) ; _journal_coeditor_code AT2853 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1041 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.940 _cell_angle_gamma 90.000 _cell_length_a 9.1073 _cell_length_b 17.0780 _cell_length_c 19.3760 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file at2853Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 348.48 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 56158.02 61773.55 3812.40 o 4 0 0 10613.80 10357.80 332.29 o 6 0 0 2413.77 2367.12 99.80 o 8 0 0 945.42 867.47 57.08 o 10 0 0 1581.79 1745.76 95.37 o 3 1 0 129.41 175.15 29.00 o 5 1 0 4595.72 4492.48 93.50 o 7 1 0 3428.18 3022.40 81.84 o 9 1 0 565.49 682.63 34.55 o 11 1 0 52.38 33.59 11.45 o 2 2 0 4756.08 5422.78 118.67 o 4 2 0 81.41 107.83 9.81 o 6 2 0 5813.19 5888.02 140.31 o 8 2 0 107.04 107.46 13.43 o 10 2 0 331.71 334.72 23.33 o 1 3 0 2162.09 3954.51 382.17 o 3 3 0 26340.58 24701.11 694.19 o 5 3 0 53.05 51.18 9.81 o 7 3 0 331.53 275.92 17.67 o 9 3 0 639.88 699.33 33.65 o 11 3 0 158.58 198.23 18.63 o 0 4 0 4998.28 4922.34 144.87 o 2 4 0 6802.56 5954.00 234.94 o 4 4 0 25235.75 27064.77 799.77 o 6 4 0 10432.00 10222.70 289.26 o 8 4 0 264.69 176.79 15.57 o 10 4 0 11.98 28.65 12.66 o 1 5 0 705.01 739.66 30.03 o 3 5 0 12661.80 13477.90 740.92 o 5 5 0 157.70 159.59 8.60 o 7 5 0 117.94 120.69 12.66 o 9 5 0 111.85 173.01 14.78 o 11 5 0 387.61 432.69 28.57 o 0 6 0 1970.47 928.36 23.73 o 2 6 0 418.54 726.28 134.67 o 4 6 0 241.06 156.96 31.58 o 6 6 0 4183.57 4303.01 103.14 o 8 6 0 41.67 70.08 13.30 o 10 6 0 0.48 0.15 6.29 o 1 7 0 25.21 773.89 43.27 o 3 7 0 1415.47 2474.54 98.20 o 5 7 0 140.21 157.51 11.98 o 7 7 0 0.59 0.51 4.25 o 9 7 0 2.40 18.71 8.65 o 0 8 0 9818.33 7863.25 306.54 o 2 8 0 1125.02 1208.34 40.90 o 4 8 0 9741.76 9769.20 375.39 o 6 8 0 251.08 135.70 15.24 o 8 8 0 11.34 14.69 10.42 o 10 8 0 74.89 69.94 13.32 o 1 9 0 5627.81 5707.81 159.59 o 3 9 0 3.78 4.56 4.98 o 5 9 0 2.33 -9.05 39.30 o 7 9 0 38.13 44.30 8.40 o 9 9 0 101.32 90.82 20.20 o 0 10 0 3310.59 4263.20 313.06 o 2 10 0 186.42 445.02 36.02 o 4 10 0 1477.37 1427.56 37.67 o 6 10 0 540.74 549.36 26.52 o 8 10 0 890.79 864.35 36.95 o 10 10 0 6.13 -4.26 14.15 o 1 11 0 10528.51 10233.63 305.92 o 3 11 0 7.04 53.63 22.67 o 5 11 0 4.10 60.26 9.96 o 7 11 0 683.42 749.45 37.14 o 9 11 0 191.99 184.67 21.62 o 0 12 0 9435.28 9667.46 443.35 o 2 12 0 6216.75 5654.70 193.45 o 4 12 0 864.75 782.93 24.07 o 6 12 0 181.98 252.40 18.13 o 8 12 0 699.68 647.86 29.88 o 1 13 0 3224.37 3050.07 85.72 o 3 13 0 241.08 300.61 19.57 o 5 13 0 1356.05 1506.43 43.80 o 7 13 0 1115.31 1019.30 46.59 o 9 13 0 83.29 18.51 8.72 o 0 14 0 8593.49 7986.09 374.67 o 2 14 0 1647.91 1690.74 61.98 o 4 14 0 739.09 860.91 27.29 o 6 14 0 14.85 27.82 9.11 o 8 14 0 143.95 113.65 16.39 o 1 15 0 143.92 214.60 34.42 o 3 15 0 3117.01 3259.86 101.77 o 5 15 0 720.49 789.22 33.69 o 7 15 0 386.49 331.68 23.16 o 0 16 0 2279.44 2112.64 122.75 o 2 16 0 5443.32 5489.81 267.57 o 4 16 0 952.31 892.18 33.63 o 6 16 0 172.91 155.81 15.57 o 1 17 0 467.04 632.61 31.65 o 3 17 0 1440.26 1402.99 79.79 o 5 17 0 14.12 23.17 10.40 o 7 17 0 159.89 188.19 35.29 o 0 18 0 170.28 77.32 27.12 o 2 18 0 409.95 414.70 35.46 o 4 18 0 866.23 690.54 31.54 o 6 18 0 224.80 243.31 20.61 o 1 19 0 328.40 371.49 28.27 o 3 19 0 236.14 225.04 23.94 o 5 19 0 32.61 20.81 7.97 o 0 20 0 6.56 43.76 25.15 o 2 20 0 122.45 102.36 18.68 o 4 20 0 9.72 8.74 9.32 o 1 21 0 3.78 48.12 15.51 o 3 21 0 28.46 54.29 18.23 o 0 22 0 38.97 26.70 13.07 o -11 1 1 3.46 1.12 5.85 o -9 1 1 139.12 90.42 13.31 o -7 1 1 4889.26 4949.17 141.26 o -5 1 1 1143.80 1121.06 122.09 o -3 1 1 21060.67 22967.47 680.81 o 1 1 1 5986.59 5781.06 330.50 o 3 1 1 22025.52 23790.26 721.85 o 5 1 1 84.73 115.15 23.06 o 7 1 1 121.25 155.46 18.28 o 9 1 1 29.50 26.25 8.90 o 11 1 1 57.66 37.82 12.79 o -10 2 1 0.71 6.93 8.44 o -8 2 1 382.56 356.38 22.56 o -6 2 1 485.80 453.98 43.82 o -4 2 1 1449.20 1589.17 34.56 o -2 2 1 2538.97 2446.88 86.06 o 2 2 1 1208.34 917.93 14.90 o 4 2 1 3.07 20.18 3.82 o 6 2 1 284.50 292.98 34.19 o 8 2 1 277.44 203.04 15.94 o 10 2 1 439.03 533.04 31.84 o -11 3 1 39.93 47.63 18.48 o -9 3 1 347.17 385.91 24.95 o -7 3 1 3350.66 3165.26 83.50 o -5 3 1 3617.41 3245.44 68.42 o -3 3 1 2823.53 3425.60 126.77 o -1 3 1 12956.01 13529.88 426.88 o 1 3 1 49883.27 54071.60 2623.90 o 3 3 1 13344.08 13885.77 339.10 o 5 3 1 3232.72 3699.39 88.57 o 7 3 1 516.40 487.72 22.88 o 9 3 1 87.64 49.65 12.43 o 11 3 1 72.11 31.50 12.29 o -10 4 1 128.91 172.89 21.40 o -8 4 1 912.53 859.09 50.27 o -6 4 1 683.69 509.26 20.09 o -4 4 1 39.52 108.19 25.92 o -2 4 1 28385.56 27343.27 943.60 o 0 4 1 661.78 709.20 13.38 o 2 4 1 7089.43 8919.68 206.37 o 4 4 1 6931.93 6865.70 151.91 o 6 4 1 906.57 815.81 106.10 o 8 4 1 2494.34 2561.23 71.72 o 10 4 1 84.04 90.19 15.38 o -11 5 1 674.67 781.69 45.02 o -9 5 1 1128.51 1067.85 36.29 o -7 5 1 67.17 114.24 13.01 o -5 5 1 6.90 10.37 3.94 o -3 5 1 32408.97 31095.01 1027.43 o -1 5 1 11111.09 11081.87 303.66 o 1 5 1 1408.70 1193.34 29.48 o 3 5 1 5254.02 6189.76 143.47 o 5 5 1 157.20 305.34 11.24 o 7 5 1 1655.20 1628.75 52.59 o 9 5 1 1067.49 1019.69 46.16 o -10 6 1 334.07 378.06 25.81 o -8 6 1 1761.46 1769.53 54.86 o -6 6 1 375.50 403.26 42.72 o -4 6 1 5497.75 5860.88 133.12 o -2 6 1 18420.25 18088.08 571.92 o 0 6 1 224.18 325.31 10.06 o 2 6 1 9580.77 12709.50 331.11 o 4 6 1 9709.57 9104.74 230.51 o 6 6 1 907.52 895.11 33.71 o 8 6 1 618.10 612.80 27.02 o 10 6 1 99.30 57.24 13.49 o -9 7 1 667.90 622.82 28.57 o -7 7 1 132.66 112.34 11.31 o -5 7 1 2192.35 2226.68 172.42 o -3 7 1 12975.42 13532.13 406.96 o -1 7 1 7986.49 8785.44 234.69 o 1 7 1 33244.83 32228.94 1182.17 o 3 7 1 182.38 248.52 17.97 o 5 7 1 184.23 115.27 10.44 o 7 7 1 2875.74 2681.64 65.99 o 9 7 1 1538.95 1699.96 82.28 o -10 8 1 269.04 177.67 22.24 o -8 8 1 2117.40 2255.79 72.65 o -6 8 1 1350.84 1532.95 67.72 o -4 8 1 496.07 667.36 96.75 o -2 8 1 4922.15 5510.23 166.64 o 0 8 1 4794.80 4967.93 120.35 o 2 8 1 11386.78 11383.57 341.67 o 4 8 1 3907.81 4063.51 193.11 o 6 8 1 829.28 750.54 28.93 o 8 8 1 377.23 251.96 20.96 o 10 8 1 207.63 201.61 20.65 o -9 9 1 227.37 210.82 22.73 o -7 9 1 1526.16 1417.64 60.16 o -5 9 1 4753.07 4750.36 157.18 o -3 9 1 116.05 282.49 47.32 o -1 9 1 152.45 543.87 57.10 o 1 9 1 15579.89 15625.24 479.82 o 3 9 1 7836.24 6966.83 171.04 o 5 9 1 35.61 9.92 5.16 o 7 9 1 238.43 225.67 14.61 o 9 9 1 357.06 411.75 33.99 o -10 10 1 173.01 144.85 25.95 o -8 10 1 429.40 413.80 27.56 o -6 10 1 2037.09 2376.78 96.36 o -4 10 1 571.07 455.55 66.66 o -2 10 1 2437.16 2273.51 184.31 o 0 10 1 16753.09 17786.31 588.40 o 2 10 1 1164.55 853.93 36.20 o 4 10 1 517.29 468.70 33.32 o 6 10 1 278.74 279.08 18.34 o 8 10 1 397.72 331.53 27.03 o -9 11 1 280.44 226.16 22.33 o -7 11 1 192.32 285.92 65.64 o -5 11 1 6351.15 6520.49 188.39 o -3 11 1 606.64 495.46 48.95 o -1 11 1 105.51 95.29 15.38 o 1 11 1 4833.94 4883.34 249.13 o 3 11 1 1768.55 1662.49 45.76 o 5 11 1 4293.95 3986.99 107.73 o 7 11 1 51.16 48.80 10.26 o 9 11 1 137.71 148.28 18.40 o -8 12 1 8.40 8.10 7.80 o -6 12 1 121.46 68.23 10.29 o -4 12 1 762.76 741.42 29.36 o -2 12 1 1326.72 1601.84 132.56 o 0 12 1 4601.10 4392.07 159.60 o 2 12 1 1057.25 1377.32 211.82 o 4 12 1 266.46 265.86 19.01 o 6 12 1 1545.65 1618.96 64.71 o 8 12 1 65.57 46.70 14.07 o -9 13 1 29.79 12.69 7.88 o -7 13 1 4.67 77.30 35.91 o -5 13 1 266.17 265.49 16.61 o -3 13 1 413.38 380.03 18.63 o -1 13 1 82.34 234.73 68.02 o 1 13 1 128.26 361.05 123.63 o 3 13 1 85.63 111.31 11.48 o 5 13 1 5.95 36.45 7.59 o 7 13 1 1005.11 835.11 35.81 o 9 13 1 29.10 35.83 13.99 o -8 14 1 76.79 50.42 8.55 o -6 14 1 36.07 37.14 12.25 o -4 14 1 914.82 759.12 26.47 o -2 14 1 148.76 270.62 54.24 o 0 14 1 461.81 820.58 71.46 o 2 14 1 125.51 174.95 33.07 o 4 14 1 45.11 101.33 14.43 o 6 14 1 860.38 794.32 31.57 o 8 14 1 99.78 92.39 14.02 o -7 15 1 367.55 350.07 19.92 o -5 15 1 23.34 48.55 8.83 o -3 15 1 555.88 616.28 53.54 o -1 15 1 144.18 414.29 82.09 o 1 15 1 571.55 780.34 42.83 o 3 15 1 1272.98 1130.15 53.80 o 5 15 1 314.22 349.63 19.48 o 7 15 1 149.89 144.80 15.72 o -6 16 1 165.61 219.13 14.60 o -4 16 1 378.99 466.28 24.55 o -2 16 1 831.64 1189.01 82.93 o 0 16 1 27.89 75.11 14.34 o 2 16 1 669.49 685.87 55.09 o 4 16 1 0.46 10.57 6.45 o 6 16 1 12.95 15.57 11.34 o -7 17 1 10.24 7.88 7.76 o -5 17 1 2.84 19.81 8.97 o -3 17 1 487.21 525.21 32.78 o -1 17 1 20.87 72.95 11.63 o 1 17 1 481.88 346.04 19.75 o 3 17 1 214.61 237.82 23.18 o 5 17 1 210.15 295.98 19.33 o 7 17 1 4.88 -1.66 12.78 o -6 18 1 34.33 38.03 9.90 o -4 18 1 987.87 973.72 46.61 o -2 18 1 437.50 351.67 26.70 o 0 18 1 40.60 32.49 10.66 o 2 18 1 1390.04 1571.83 66.03 o 4 18 1 198.54 249.58 20.37 o 6 18 1 1.23 -6.12 25.04 o -5 19 1 45.55 48.35 14.68 o -3 19 1 341.31 247.89 19.07 o -1 19 1 1563.60 1652.89 111.29 o 1 19 1 220.20 343.58 46.43 o 3 19 1 332.01 345.74 28.92 o 5 19 1 8.41 10.60 17.10 o -4 20 1 190.25 143.98 15.10 o -2 20 1 22.44 25.08 18.62 o 0 20 1 733.59 790.99 43.08 o 2 20 1 684.82 932.38 102.99 o 4 20 1 148.89 115.41 11.51 o -3 21 1 112.37 71.88 22.21 o -1 21 1 866.30 840.76 58.29 o 1 21 1 555.06 571.04 94.01 o 3 21 1 39.42 37.64 9.21 o 0 22 1 538.94 510.33 41.17 o -10 0 2 443.12 482.09 43.89 o -8 0 2 1146.78 1359.61 54.75 o -6 0 2 621.56 905.92 42.07 o -4 0 2 9533.33 7685.94 601.39 o -2 0 2 9939.40 11637.29 434.29 o 2 0 2 11939.34 11637.89 367.30 o 4 0 2 2043.41 2105.54 63.87 o 6 0 2 4376.15 5167.15 188.50 o 8 0 2 113.49 99.04 14.86 o 10 0 2 372.88 542.13 47.30 o -11 1 2 76.46 73.43 17.55 o -9 1 2 201.08 251.59 16.96 o -7 1 2 8639.97 9906.70 279.12 o -5 1 2 11649.74 10769.55 284.90 o -3 1 2 5011.89 5869.98 150.13 o 1 1 2 37855.45 39852.50 1218.11 o 3 1 2 1199.41 1139.19 19.94 o 5 1 2 12432.00 13745.04 356.76 o 7 1 2 998.71 1259.97 38.54 o 9 1 2 1.98 2.74 6.55 o -10 2 2 686.28 873.24 34.98 o -8 2 2 2057.67 2061.50 59.44 o -6 2 2 310.71 401.57 17.57 o -4 2 2 1600.64 1715.86 51.13 o -2 2 2 27530.87 30155.61 1044.78 o 0 2 2 2942.50 2552.27 71.00 o 2 2 2 15875.37 16376.23 398.07 o 4 2 2 2054.27 1764.88 38.16 o 6 2 2 1390.78 1650.48 50.10 o 8 2 2 409.69 400.37 20.02 o 10 2 2 176.07 248.33 22.59 o -11 3 2 259.03 240.51 20.61 o -9 3 2 469.38 457.95 28.97 o -7 3 2 607.56 882.99 46.59 o -5 3 2 186.37 242.51 16.52 o -3 3 2 6271.06 7380.77 151.36 o -1 3 2 27.70 551.04 21.19 o 1 3 2 121439.44 119496.39 5767.31 o 3 3 2 3708.04 2630.30 55.69 o 5 3 2 7.50 13.55 5.49 o 7 3 2 3314.31 3365.43 85.00 o 9 3 2 336.78 386.67 20.59 o -10 4 2 239.29 370.31 22.05 o -8 4 2 2957.72 2795.69 80.59 o -6 4 2 170.59 931.46 78.28 o -4 4 2 8170.04 9469.21 211.86 o -2 4 2 2581.95 3948.47 196.49 o 0 4 2 793.22 813.44 14.26 o 2 4 2 29648.99 32155.69 1050.17 o 4 4 2 676.01 457.85 13.25 o 6 4 2 170.72 220.09 24.48 o 8 4 2 165.37 145.81 18.86 o 10 4 2 117.79 100.50 14.00 o -11 5 2 398.09 428.47 31.24 o -9 5 2 76.34 38.68 10.22 o -7 5 2 1123.29 966.99 38.04 o -5 5 2 5422.01 5246.86 112.60 o -3 5 2 1028.26 3118.92 103.89 o -1 5 2 24170.07 24504.36 826.02 o 1 5 2 14244.82 12944.36 364.78 o 3 5 2 1539.93 1129.95 33.17 o 5 5 2 170.94 180.50 15.83 o 7 5 2 829.31 821.47 32.52 o 9 5 2 143.57 170.26 19.91 o -10 6 2 36.79 75.50 16.59 o -8 6 2 18.53 96.18 37.88 o -6 6 2 1663.76 1762.99 131.43 o -4 6 2 70.83 63.92 14.98 o -2 6 2 1113.31 1972.76 224.36 o 0 6 2 9553.49 7485.66 187.41 o 2 6 2 5332.34 5797.13 141.28 o 4 6 2 4740.61 4361.99 99.10 o 6 6 2 589.42 595.70 23.27 o 8 6 2 136.46 55.09 11.71 o 10 6 2 27.87 26.40 9.74 o -9 7 2 41.88 69.71 11.49 o -7 7 2 65.40 98.12 10.81 o -5 7 2 6184.14 6394.04 299.87 o -3 7 2 2890.85 2793.97 178.23 o -1 7 2 263.91 282.08 27.98 o 1 7 2 346.73 394.42 36.71 o 3 7 2 2038.85 1635.66 45.47 o 5 7 2 51.45 30.60 5.56 o 7 7 2 13.49 26.85 8.42 o 9 7 2 163.86 177.05 17.19 o -10 8 2 5.49 8.43 10.76 o -8 8 2 16.98 47.77 14.42 o -6 8 2 2614.02 2597.54 80.15 o -4 8 2 1319.32 1219.75 74.44 o -2 8 2 6507.77 6500.34 200.46 o 0 8 2 6867.31 6192.90 157.67 o 2 8 2 4321.83 3835.57 126.89 o 4 8 2 593.03 632.05 34.54 o 6 8 2 237.34 258.67 13.85 o 8 8 2 454.48 385.72 24.86 o 10 8 2 248.34 150.79 20.66 o -9 9 2 68.55 38.52 10.67 o -7 9 2 0.62 54.84 48.33 o -5 9 2 770.00 755.20 70.62 o -3 9 2 3466.56 2812.76 127.98 o -1 9 2 4994.66 4183.04 111.86 o 1 9 2 667.07 751.23 52.11 o 3 9 2 208.54 221.42 34.02 o 5 9 2 36.31 21.73 8.54 o 7 9 2 16.23 20.52 7.77 o 9 9 2 352.60 251.06 45.40 o -10 10 2 0.90 4.56 9.77 o -8 10 2 671.90 767.31 59.16 o -6 10 2 1167.60 1253.57 44.86 o -4 10 2 1781.86 1625.48 86.46 o -2 10 2 4190.89 4043.06 117.51 o 0 10 2 3367.18 3580.50 325.53 o 2 10 2 4618.70 4696.78 175.52 o 4 10 2 894.62 1008.76 31.45 o 6 10 2 600.98 492.46 25.53 o 8 10 2 74.16 138.14 19.73 o -9 11 2 2.12 6.29 12.01 o -7 11 2 3700.11 3454.84 135.46 o -5 11 2 5.32 53.50 16.12 o -3 11 2 2414.29 2554.57 68.84 o -1 11 2 19.26 303.77 43.08 o 1 11 2 2339.44 2564.80 65.03 o 3 11 2 6058.34 5715.44 185.81 o 5 11 2 577.93 568.21 30.68 o 7 11 2 50.16 69.02 8.22 o 9 11 2 75.90 51.44 17.48 o -8 12 2 277.25 248.29 20.07 o -6 12 2 1350.84 1116.55 43.33 o -4 12 2 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