#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207196.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_2207196_Fobs loop_ _publ_author_name 'Song, Rui-Feng' 'Li, Jian-Rong' 'Zou, Ru-Qiang' _publ_section_title ; Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II) bis(perchlorate) chloroform disolvate ; _journal_coeditor_code CV6583 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2305 _journal_page_last m2307 _journal_volume 61 _journal_year 2005 _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 116.551 _cell_angle_gamma 90.000 _cell_length_a 22.2966 _cell_length_b 17.2567 _cell_length_c 23.8005 _exptl_crystal_F_000 3920.00 _reflns_d_resolution_high 0.7984 _[local]_cod_data_source_file cv6583Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 732.03 _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 4 0 0 8209.30 9012.11 159.05 o 6 0 0 49733.76 52627.84 743.01 o 8 0 0 26295.30 25544.98 717.60 o 10 0 0 288.07 788.85 99.33 o 12 0 0 79746.41 80780.09 1166.21 o 14 0 0 4183.71 3920.64 275.16 o 16 0 0 4727.19 5350.23 323.57 o 18 0 0 5604.90 5313.53 343.53 o 20 0 0 156.61 -226.49 226.49 o 22 0 0 576.17 992.19 293.36 o 24 0 0 352.57 631.01 414.99 o 1 1 0 26.10 25.58 19.90 o 3 1 0 264.83 343.47 29.24 o 5 1 0 7657.31 7874.69 135.42 o 9 1 0 8933.96 8445.51 140.81 o 11 1 0 15174.55 14843.06 213.19 o 13 1 0 2760.65 3323.36 156.56 o 15 1 0 308.58 359.91 139.84 o 17 1 0 58.78 3.02 183.80 o 19 1 0 2161.25 2150.85 198.58 o 21 1 0 13.01 -127.60 181.25 o 23 1 0 1.13 -222.41 222.41 o 0 2 0 270950.97 246572.59 5258.44 o 2 2 0 107789.89 112774.66 1761.89 o 4 2 0 114769.55 118763.20 1351.25 o 6 2 0 2549.71 2645.52 161.43 o 8 2 0 42492.39 42226.08 483.29 o 10 2 0 774.83 977.54 72.77 o 12 2 0 31083.46 30602.13 368.81 o 14 2 0 16670.78 15628.01 285.56 o 16 2 0 1021.41 1451.86 170.85 o 18 2 0 2922.91 3179.77 208.54 o 20 2 0 5117.95 4849.01 247.76 o 22 2 0 633.00 178.97 393.29 o 24 2 0 430.61 90.13 330.15 o 1 3 0 3260.35 2953.80 85.29 o 3 3 0 167857.83 192938.98 2161.52 o 5 3 0 201.90 219.92 100.62 o 7 3 0 6721.76 5819.30 121.01 o 9 3 0 1303.75 1368.29 78.72 o 11 3 0 18751.85 20976.57 297.20 o 13 3 0 2165.35 1895.31 123.74 o 15 3 0 1043.24 1010.14 156.33 o 17 3 0 438.32 507.40 161.06 o 19 3 0 1742.19 1595.14 187.97 o 21 3 0 30.94 -209.59 259.25 o 23 3 0 118.66 -65.38 269.32 o 0 4 0 595.71 1057.37 119.38 o 2 4 0 15739.63 12902.20 284.86 o 4 4 0 17276.17 16128.40 247.97 o 6 4 0 37764.24 44631.02 504.47 o 8 4 0 20259.40 21458.55 289.22 o 10 4 0 33061.18 29941.11 384.43 o 12 4 0 13628.39 13632.16 286.00 o 14 4 0 5848.30 5726.09 179.94 o 16 4 0 9293.03 8960.43 284.65 o 18 4 0 70.30 42.71 162.07 o 20 4 0 5412.01 5818.61 324.22 o 22 4 0 1107.50 969.59 864.09 o 24 4 0 500.69 505.14 1003.37 o 1 5 0 1158.43 1178.95 79.82 o 3 5 0 5795.89 5196.28 131.88 o 5 5 0 103803.34 104100.95 1225.10 o 7 5 0 39445.91 41442.27 557.67 o 9 5 0 1354.60 1321.59 91.68 o 11 5 0 2943.57 3199.68 168.92 o 13 5 0 1638.01 1597.81 145.63 o 15 5 0 749.73 1069.05 128.11 o 17 5 0 1110.80 1574.93 220.82 o 19 5 0 2852.60 2366.62 329.43 o 21 5 0 913.71 605.92 341.09 o 23 5 0 501.04 -363.83 363.83 o 0 6 0 19270.25 22609.68 433.91 o 2 6 0 14774.19 14941.91 320.77 o 4 6 0 35416.52 35334.46 532.52 o 6 6 0 48277.08 46532.72 614.73 o 8 6 0 820.67 1091.60 84.14 o 10 6 0 38295.74 38177.60 480.73 o 12 6 0 7449.79 7030.29 174.46 o 14 6 0 744.40 760.94 162.36 o 16 6 0 7545.03 7774.30 326.49 o 18 6 0 170.12 -16.51 252.38 o 20 6 0 1928.39 1802.17 339.65 o 22 6 0 2147.76 2509.04 687.86 o 1 7 0 12377.01 14315.59 225.59 o 3 7 0 15004.71 14026.99 251.39 o 5 7 0 5259.97 5520.89 157.87 o 7 7 0 775.57 463.51 104.21 o 9 7 0 11137.46 10136.02 231.87 o 11 7 0 3231.41 3294.23 127.96 o 13 7 0 363.93 471.25 175.67 o 15 7 0 71.16 107.65 169.65 o 17 7 0 375.39 321.86 283.20 o 19 7 0 2400.95 1820.25 337.16 o 21 7 0 873.57 1067.35 327.59 o 23 7 0 786.39 242.12 333.57 o 0 8 0 1.30 148.50 98.42 o 2 8 0 29577.20 26888.57 372.44 o 4 8 0 406.61 458.64 95.49 o 6 8 0 3665.73 4095.14 150.34 o 8 8 0 10415.03 10486.20 237.73 o 10 8 0 15744.20 14920.27 302.68 o 12 8 0 418.60 302.09 164.62 o 14 8 0 4505.39 4357.67 251.66 o 16 8 0 162.47 259.22 173.79 o 18 8 0 1037.79 713.13 301.86 o 20 8 0 316.76 86.38 307.57 o 22 8 0 537.31 349.74 753.24 o 1 9 0 2609.60 3165.16 117.02 o 3 9 0 15193.83 13743.20 237.56 o 5 9 0 149.45 219.86 103.62 o 7 9 0 226.35 173.17 97.68 o 9 9 0 11885.36 12226.72 278.65 o 11 9 0 648.66 653.27 122.85 o 13 9 0 2081.50 2353.16 214.31 o 15 9 0 48.71 64.00 174.55 o 17 9 0 188.59 -82.20 267.58 o 19 9 0 943.08 528.69 299.48 o 21 9 0 14.37 -129.01 315.07 o 0 10 0 4520.36 4091.07 261.50 o 2 10 0 1052.90 1292.03 100.13 o 4 10 0 15552.56 15666.51 331.06 o 6 10 0 5301.24 5206.58 183.99 o 8 10 0 47.39 444.53 120.94 o 10 10 0 9600.09 9488.20 256.37 o 12 10 0 1355.17 1585.62 196.46 o 14 10 0 130.00 -76.34 172.57 o 16 10 0 130.97 86.23 200.47 o 18 10 0 234.67 79.59 437.73 o 20 10 0 57.19 -355.30 355.30 o 22 10 0 1090.81 576.84 367.79 o 1 11 0 1584.98 1708.01 112.64 o 3 11 0 170.38 228.29 111.84 o 5 11 0 3851.55 4314.21 245.34 o 7 11 0 930.30 1117.30 133.82 o 9 11 0 576.99 600.77 137.55 o 11 11 0 5771.60 6212.76 298.44 o 13 11 0 75.50 237.20 187.51 o 15 11 0 1118.73 1079.90 206.86 o 17 11 0 628.98 462.81 216.48 o 19 11 0 93.27 -242.11 292.12 o 21 11 0 148.57 -336.78 355.33 o 0 12 0 130.95 -1.79 181.91 o 2 12 0 1095.87 1273.62 135.90 o 4 12 0 577.18 750.45 160.80 o 6 12 0 1441.44 2286.99 169.25 o 8 12 0 110.13 127.53 119.62 o 10 12 0 262.96 48.32 132.40 o 12 12 0 278.02 435.29 200.56 o 14 12 0 385.58 207.88 199.11 o 16 12 0 115.37 -26.07 207.37 o 18 12 0 94.67 -312.66 312.66 o 20 12 0 13.50 -315.53 315.53 o 1 13 0 172.90 214.34 126.88 o 3 13 0 7853.14 9943.16 285.21 o 5 13 0 52.63 420.11 138.10 o 7 13 0 2599.76 2648.50 183.46 o 9 13 0 198.85 91.26 141.13 o 11 13 0 1947.58 2114.28 227.57 o 13 13 0 325.89 130.31 231.81 o 15 13 0 329.30 198.73 189.58 o 17 13 0 1.27 -204.69 204.69 o 19 13 0 6.97 -288.03 297.56 o 0 14 0 39.76 238.76 238.76 o 2 14 0 3018.59 3536.57 250.42 o 4 14 0 6.97 54.32 130.57 o 6 14 0 3252.19 3217.47 200.65 o 8 14 0 0.69 14.74 135.97 o 10 14 0 211.78 640.00 287.08 o 12 14 0 996.86 990.63 203.78 o 14 14 0 10.70 -107.45 190.50 o 16 14 0 199.26 -125.17 231.83 o 18 14 0 0.45 14.71 297.22 o 1 15 0 169.26 267.19 176.87 o 3 15 0 418.70 102.69 158.74 o 5 15 0 941.54 951.18 159.02 o 7 15 0 79.35 109.59 132.78 o 9 15 0 1013.97 876.98 275.71 o 11 15 0 281.35 -24.11 216.51 o 13 15 0 78.31 -59.00 191.21 o 15 15 0 12.40 -187.39 187.39 o 17 15 0 44.65 -212.96 212.96 o 0 16 0 53.40 22.74 216.02 o 2 16 0 51.96 -133.80 164.66 o 4 16 0 112.04 57.36 298.45 o 6 16 0 89.95 171.55 146.29 o 8 16 0 1192.69 1137.97 179.79 o 10 16 0 154.16 -82.08 491.74 o 12 16 0 1150.80 1008.85 232.05 o 14 16 0 22.21 186.10 220.68 o 16 16 0 701.21 656.69 230.49 o 1 17 0 61.31 234.75 309.82 o 3 17 0 132.92 72.77 255.82 o 5 17 0 616.79 616.15 298.45 o 7 17 0 1166.56 1129.36 206.14 o 9 17 0 65.42 -115.83 207.14 o 11 17 0 3.74 -131.56 352.46 o 13 17 0 31.83 -131.01 341.09 o 15 17 0 32.54 -98.16 236.30 o 0 18 0 146.69 136.44 255.82 o 2 18 0 1.50 -18.67 250.13 o 4 18 0 34.66 -42.64 156.77 o 6 18 0 2001.86 1979.93 215.29 o 8 18 0 16.86 227.98 194.68 o 10 18 0 181.71 348.39 417.83 o 12 18 0 203.75 589.49 270.35 o 1 19 0 6.05 37.14 179.69 o 3 19 0 6.28 2.68 170.52 o 5 19 0 569.83 710.43 201.54 o 7 19 0 255.13 475.92 205.59 o 9 19 0 20.16 22.74 301.29 o 11 19 0 284.06 358.14 306.98 o 0 20 0 1690.85 1216.55 289.92 o 2 20 0 36.92 283.24 194.18 o 4 20 0 114.04 272.81 429.20 o 6 20 0 23.40 -70.37 180.76 o 8 20 0 14.07 318.35 318.35 o 1 21 0 142.93 295.61 196.97 o 3 21 0 452.18 182.20 198.95 o 5 21 0 291.34 504.95 229.02 o -25 1 1 95.87 608.27 443.41 o -23 1 1 265.08 366.51 219.04 o -21 1 1 706.17 244.66 174.04 o -19 1 1 315.69 59.51 155.68 o -17 1 1 3439.03 2925.84 201.01 o -15 1 1 1691.78 2005.64 167.78 o -13 1 1 2875.09 2816.00 129.36 o -11 1 1 6108.40 6233.03 146.24 o -9 1 1 8336.28 6959.21 129.09 o -7 1 1 83490.26 86099.43 851.68 o -5 1 1 370.11 838.77 90.25 o -3 1 1 5034.06 4599.93 108.01 o 3 1 1 712.08 1118.67 54.03 o 5 1 1 1539.82 1486.32 99.23 o 7 1 1 976.46 684.64 72.52 o 9 1 1 3649.01 3444.66 89.83 o 11 1 1 5280.84 5577.30 122.30 o 13 1 1 1301.55 1081.85 132.27 o 15 1 1 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