#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217174.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_2217174_Fobs loop_ _publ_author_name 'Zhao, Kai' 'Yin, Xian-Hong' 'Lin, Cui-Wu' 'Meng, Dong-Xu' 'Wu, Fei-yan' _publ_section_title ; Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato]nickel(II)--aqua[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinic acid]dithiocyanatonickel(II) (1/1) ; _journal_coeditor_code LH2574 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m84 _journal_page_last m85 _journal_volume 64 _journal_year 2008 _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 99.086 _cell_angle_gamma 90.000 _cell_length_a 13.8022 _cell_length_b 9.0399 _cell_length_c 31.8360 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lh2574Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071022g in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.40 _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 1 0 0 23782.63 25096.50 898.04 o 2 0 0 63831.03 67821.40 1700.48 o 3 0 0 37165.94 38450.13 973.53 o 4 0 0 8235.11 8511.85 234.45 o 5 0 0 443.98 411.86 86.28 o 6 0 0 14.15 -7.92 23.17 o 7 0 0 2701.69 2423.41 164.85 o 8 0 0 210.18 145.52 41.00 o 9 0 0 6.00 -36.11 34.86 o 10 0 0 155.82 112.54 50.30 o 11 0 0 49.77 -45.33 48.24 o 12 0 0 1160.56 1315.58 111.15 o 13 0 0 325.93 298.45 79.10 o 14 0 0 225.26 321.12 84.45 o 1 1 0 8736.11 9323.39 172.41 o 2 1 0 1048.14 1123.35 30.88 o 3 1 0 49438.40 54476.01 864.75 o 4 1 0 164.58 260.70 20.84 o 5 1 0 4520.92 4750.62 104.24 o 6 1 0 4936.22 5199.85 116.30 o 7 1 0 731.46 697.92 44.50 o 8 1 0 25.53 46.03 25.67 o 9 1 0 137.66 93.69 31.82 o 10 1 0 2665.86 2639.31 86.84 o 11 1 0 28.81 -1.32 35.24 o 12 1 0 115.36 165.71 44.40 o 13 1 0 397.79 595.91 87.08 o 14 1 0 159.78 94.45 97.96 o 15 1 0 4.78 -74.92 72.44 o 0 2 0 13066.32 14191.33 521.29 o 1 2 0 1322.86 1300.40 49.45 o 2 2 0 2752.51 2832.00 63.28 o 3 2 0 139.91 117.03 15.32 o 4 2 0 9694.71 9179.95 160.85 o 5 2 0 1900.29 1845.28 66.38 o 6 2 0 471.32 526.05 36.05 o 7 2 0 12558.53 13368.87 266.51 o 8 2 0 557.79 639.70 45.99 o 9 2 0 99.03 99.33 32.24 o 10 2 0 306.52 330.58 45.93 o 11 2 0 8.41 -40.68 34.67 o 12 2 0 152.02 142.31 52.93 o 13 2 0 121.57 25.69 64.47 o 14 2 0 509.18 485.82 162.87 o 15 2 0 42.94 -11.35 76.39 o 1 3 0 2320.88 2103.86 76.63 o 2 3 0 3363.65 3662.64 98.25 o 3 3 0 990.87 857.59 33.18 o 4 3 0 616.11 659.32 29.20 o 5 3 0 973.87 975.80 35.35 o 6 3 0 1463.28 1399.68 45.46 o 7 3 0 418.91 426.25 56.43 o 8 3 0 721.34 809.76 52.31 o 9 3 0 3652.37 3434.25 100.09 o 10 3 0 83.74 101.33 45.68 o 11 3 0 482.56 516.79 71.83 o 12 3 0 648.94 676.69 97.89 o 13 3 0 161.62 118.50 99.21 o 14 3 0 267.10 355.09 94.04 o 15 3 0 35.71 8.36 77.54 o 0 4 0 9144.15 9212.00 370.63 o 1 4 0 1045.25 967.51 55.55 o 2 4 0 343.41 414.44 38.19 o 3 4 0 1174.56 987.71 41.56 o 4 4 0 213.57 361.14 31.76 o 5 4 0 3994.09 3875.31 95.90 o 6 4 0 347.41 255.85 34.09 o 7 4 0 945.58 900.64 46.07 o 8 4 0 2008.40 1888.48 86.72 o 9 4 0 13.67 -26.44 36.93 o 10 4 0 3115.71 2985.76 150.85 o 11 4 0 719.12 847.12 107.19 o 12 4 0 887.37 957.51 132.97 o 13 4 0 787.48 721.35 224.45 o 14 4 0 112.47 207.59 88.47 o 15 4 0 406.14 378.04 175.79 o 1 5 0 5814.24 5535.53 180.00 o 2 5 0 91.69 134.90 33.48 o 3 5 0 64.09 92.89 33.29 o 4 5 0 1114.70 1032.42 48.95 o 5 5 0 889.71 941.95 48.19 o 6 5 0 3120.08 3120.42 105.63 o 7 5 0 19.88 2.66 51.15 o 8 5 0 1894.70 1844.05 127.13 o 9 5 0 482.91 503.58 88.43 o 10 5 0 8.65 45.80 79.28 o 11 5 0 301.42 309.10 89.22 o 12 5 0 840.51 884.41 127.14 o 13 5 0 12.25 -61.67 72.99 o 14 5 0 17.82 -13.07 83.01 o 0 6 0 62.42 -3.05 48.84 o 1 6 0 66.87 58.91 43.23 o 2 6 0 894.13 1045.99 71.10 o 3 6 0 2110.78 2038.92 103.25 o 4 6 0 1385.40 1471.87 117.87 o 5 6 0 667.55 814.89 66.20 o 6 6 0 1929.80 2007.74 214.86 o 7 6 0 46.15 -41.25 55.30 o 8 6 0 2382.18 2155.13 133.78 o 9 6 0 104.59 27.19 66.09 o 10 6 0 3090.88 2546.01 178.40 o 11 6 0 1253.74 1209.31 134.89 o 12 6 0 855.08 801.45 125.49 o 13 6 0 402.25 180.20 96.30 o 1 7 0 423.64 486.39 162.18 o 2 7 0 6.15 -31.02 39.88 o 3 7 0 4.11 -60.00 47.50 o 4 7 0 66.53 -17.58 37.99 o 5 7 0 250.63 236.09 72.31 o 6 7 0 145.70 164.65 92.47 o 7 7 0 175.36 168.52 78.79 o 8 7 0 520.41 461.55 98.72 o 9 7 0 112.53 152.81 79.56 o 10 7 0 53.26 -24.99 75.29 o 11 7 0 86.90 75.50 86.60 o 12 7 0 62.25 23.26 101.28 o 0 8 0 248.68 401.50 135.04 o 1 8 0 1.48 -73.14 59.95 o 2 8 0 343.36 237.72 80.32 o 3 8 0 1313.34 1347.66 128.76 o 4 8 0 978.89 974.43 212.70 o 5 8 0 517.81 681.20 106.53 o 6 8 0 582.43 603.04 164.93 o 7 8 0 38.05 16.61 76.69 o 8 8 0 1112.61 1439.35 397.32 o 9 8 0 11.68 4.13 80.81 o 10 8 0 1029.08 1208.67 149.30 o 1 9 0 37.37 -97.51 109.00 o 2 9 0 20.52 -67.03 67.49 o 3 9 0 438.38 598.00 105.90 o 4 9 0 360.76 216.52 92.02 o 5 9 0 349.65 281.41 92.63 o 6 9 0 220.62 36.17 85.70 o 7 9 0 559.32 814.95 259.56 o 8 9 0 130.84 126.66 88.91 o 0 10 0 7.88 35.01 140.78 o 1 10 0 149.08 103.89 120.85 o 2 10 0 4.08 -100.02 123.19 o 3 10 0 379.49 604.06 182.80 o 4 10 0 17.70 -32.29 105.05 o 5 10 0 540.30 410.61 138.72 o -16 1 1 548.88 634.05 173.11 o -15 1 1 1128.79 969.54 120.47 o -14 1 1 401.27 253.58 83.58 o -13 1 1 3810.42 3727.32 119.86 o -12 1 1 314.96 280.43 49.29 o -11 1 1 820.92 838.31 62.47 o -10 1 1 299.28 300.16 41.96 o -9 1 1 3856.47 3747.75 101.81 o -8 1 1 102.13 145.28 29.69 o -7 1 1 0.64 -5.32 20.79 o -6 1 1 2286.48 2372.81 65.44 o -5 1 1 18120.46 18365.19 343.93 o -4 1 1 249.01 278.29 21.24 o -3 1 1 15416.27 15559.48 255.52 o -2 1 1 18560.31 19133.92 309.04 o -1 1 1 38755.54 39564.91 805.20 o 0 1 1 29306.73 29179.20 996.17 o 1 1 1 49032.58 49521.85 1058.66 o 2 1 1 3276.86 3359.57 60.99 o 3 1 1 21017.10 21724.76 397.42 o 4 1 1 9036.49 8959.75 175.42 o 5 1 1 29646.78 29781.46 545.27 o 6 1 1 26351.93 28094.12 519.75 o 7 1 1 856.34 945.02 47.18 o 8 1 1 12931.94 12332.56 251.47 o 9 1 1 283.99 226.02 35.79 o 10 1 1 2410.92 2415.07 82.85 o 11 1 1 16.45 -0.24 34.55 o 12 1 1 1038.29 1224.20 114.66 o 13 1 1 3.18 -21.97 50.47 o 14 1 1 269.80 250.91 75.77 o 15 1 1 24.61 -12.45 77.53 o 16 1 1 7.73 -156.50 104.33 o -15 2 1 23.37 52.96 78.39 o -14 2 1 428.70 550.40 103.84 o -13 2 1 151.56 58.62 66.96 o -12 2 1 816.15 989.84 148.83 o -11 2 1 32.88 4.85 36.43 o -10 2 1 8.23 17.69 33.80 o -9 2 1 397.06 423.91 43.58 o -8 2 1 10475.73 10413.68 218.61 o -7 2 1 572.08 809.55 58.94 o -6 2 1 1513.86 1416.11 42.45 o -5 2 1 4994.93 5199.62 100.77 o -4 2 1 59.53 35.63 12.77 o -3 2 1 4008.08 4154.77 79.78 o -2 2 1 17201.81 17645.50 323.79 o -1 2 1 8505.58 8844.40 237.44 o 0 2 1 21870.71 22879.45 582.82 o 1 2 1 3060.84 2684.29 70.11 o 2 2 1 268.69 310.35 19.72 o 3 2 1 518.48 497.63 30.62 o 4 2 1 9108.08 8982.11 157.55 o 5 2 1 2871.74 2656.27 59.48 o 6 2 1 2427.56 3062.40 90.22 o 7 2 1 508.12 611.64 75.52 o 8 2 1 4.71 57.29 45.88 o 9 2 1 31.48 88.35 32.21 o 10 2 1 867.62 856.74 60.18 o 11 2 1 888.86 1054.68 83.78 o 12 2 1 27.27 17.27 50.66 o 13 2 1 235.94 229.22 75.75 o 14 2 1 106.76 46.77 76.48 o 15 2 1 371.73 254.24 93.60 o -15 3 1 191.18 291.52 94.30 o -14 3 1 0.31 -34.24 73.30 o -13 3 1 767.72 789.70 250.49 o -12 3 1 55.62 22.77 65.40 o -11 3 1 115.91 84.40 66.01 o -10 3 1 837.99 894.42 75.01 o -9 3 1 379.58 366.51 43.62 o -8 3 1 3.57 -3.74 25.76 o -7 3 1 1192.48 1145.80 44.30 o -6 3 1 2565.20 2702.14 66.39 o -5 3 1 673.37 616.32 32.27 o -4 3 1 4234.34 4163.45 85.27 o -3 3 1 34.52 14.84 15.30 o -2 3 1 11801.22 12093.04 271.37 o -1 3 1 83.14 77.05 40.40 o 0 3 1 1166.53 1295.17 56.66 o 1 3 1 643.39 660.86 35.26 o 2 3 1 6586.73 6815.38 162.47 o 3 3 1 101.83 226.05 38.04 o 4 3 1 1238.04 1127.93 34.78 o 5 3 1 1043.74 972.35 45.86 o 6 3 1 956.43 982.95 52.52 o 7 3 1 244.85 225.53 35.04 o 8 3 1 4817.47 4381.22 112.97 o 9 3 1 1.70 -5.72 37.70 o 10 3 1 2389.90 2334.36 101.34 o 11 3 1 2437.90 2340.15 126.89 o 12 3 1 608.28 774.27 174.80 o 13 3 1 461.47 491.89 96.14 o 14 3 1 89.30 166.91 84.33 o 15 3 1 0.70 -33.98 79.38 o -15 4 1 0.70 -17.14 83.79 o -14 4 1 93.46 6.39 82.63 o -13 4 1 25.34 -53.45 69.85 o -12 4 1 1653.06 1722.91 401.64 o -11 4 1 259.10 202.73 75.59 o -10 4 1 228.81 254.43 71.41 o -9 4 1 0.09 -33.79 38.34 o -8 4 1 2838.40 2878.04 109.10 o -7 4 1 413.74 405.51 62.31 o -6 4 1 1053.44 928.34 42.61 o -5 4 1 661.96 875.34 47.30 o -4 4 1 7011.96 6605.56 150.72 o -3 4 1 1273.60 1358.56 48.89 o -2 4 1 3821.44 3257.52 115.09 o -1 4 1 2218.76 2225.52 88.37 o 0 4 1 19554.14 19999.88 529.18 o 1 4 1 1961.08 1752.95 64.01 o 2 4 1 6144.31 5955.29 151.46 o 3 4 1 184.37 177.05 30.42 o 4 4 1 11565.50 11127.62 221.36 o 5 4 1 12959.83 13373.04 261.85 o 6 4 1 21.93 23.59 20.67 o 7 4 1 724.98 670.99 62.70 o 8 4 1 2364.75 2351.54 98.19 o 9 4 1 1582.98 1402.02 87.50 o 10 4 1 53.14 29.00 46.15 o 11 4 1 361.18 395.70 87.97 o 12 4 1 254.37 315.86 115.55 o 13 4 1 707.44 740.22 113.52 o 14 4 1 0.67 13.01 81.44 o -14 5 1 209.70 242.14 95.72 o -13 5 1 93.79 67.23 77.45 o -12 5 1 426.33 320.92 92.74 o -11 5 1 20.67 100.14 73.88 o -10 5 1 3069.48 2890.80 155.09 o -9 5 1 83.85 20.46 60.33 o -8 5 1 1044.37 926.84 103.86 o -7 5 1 922.97 964.44 100.47 o -6 5 1 573.10 573.42 46.09 o -5 5 1 10550.75 10681.20 223.66 o -4 5 1 484.46 436.86 39.53 o -3 5 1 4874.23 4759.84 116.05 o -2 5 1 3370.69 3107.71 100.80 o -1 5 1 511.61 402.09 51.80 o 0 5 1 402.37 326.58 45.90 o 1 5 1 73.05 49.75 55.04 o 2 5 1 2894.68 2638.15 89.65 o 3 5 1 18.33 -1.55 29.22 o 4 5 1 50.13 32.79 28.04 o 5 5 1 3615.65 3368.11 91.05 o 6 5 1 437.52 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73.36 4.77 79.81 o -12 7 1 738.72 483.17 114.84 o -11 7 1 1090.12 926.21 169.07 o -10 7 1 1238.23 859.97 123.84 o -9 7 1 1867.50 1956.61 164.66 o -8 7 1 249.53 342.79 89.13 o -7 7 1 3214.75 3341.76 242.78 o -6 7 1 176.75 85.37 83.68 o -5 7 1 2903.45 2740.20 130.80 o -4 7 1 60.11 8.40 40.55 o -3 7 1 4169.81 4227.69 262.26 o -2 7 1 2254.95 2251.56 96.15 o -1 7 1 5.60 -53.76 44.10 o 0 7 1 2375.81 2546.19 228.23 o 1 7 1 295.15 273.66 51.57 o 2 7 1 321.07 284.16 69.08 o 3 7 1 309.68 221.34 147.87 o 4 7 1 161.31 161.86 48.23 o 5 7 1 215.50 159.39 69.32 o 6 7 1 307.66 194.07 75.58 o 7 7 1 6.51 -29.35 66.32 o 8 7 1 14.90 -58.97 68.44 o 9 7 1 635.96 551.75 137.64 o 10 7 1 11.03 -35.15 71.44 o 11 7 1 281.82 192.31 162.50 o 12 7 1 585.38 524.57 117.32 o -10 8 1 551.79 495.66 116.45 o -9 8 1 4.33 -49.78 79.68 o -8 8 1 440.98 487.07 156.68 o -7 8 1 79.29 107.79 83.00 o -6 8 1 359.14 502.34 96.66 o -5 8 1 16.70 0.72 71.46 o -4 8 1 23.64 103.87 51.02 o -3 8 1 16.48 26.24 65.47 o -2 8 1 64.03 86.13 66.06 o -1 8 1 47.70 70.41 51.30 o 0 8 1 188.89 193.94 66.46 o 1 8 1 303.17 414.50 124.80 o 2 8 1 6.40 -22.15 60.61 o 3 8 1 171.31 115.61 167.17 o 4 8 1 1.48 -64.23 61.33 o 5 8 1 0.49 -71.01 68.33 o 6 8 1 166.40 170.34 80.19 o 7 8 1 114.23 10.65 76.91 o 8 8 1 78.21 75.41 89.33 o 9 8 1 292.93 165.19 91.14 o 10 8 1 114.39 145.50 94.65 o -8 9 1 700.66 844.63 136.46 o -7 9 1 448.52 534.39 113.05 o -6 9 1 72.46 39.66 98.31 o -5 9 1 870.36 961.49 132.36 o -4 9 1 31.48 -46.63 69.42 o -3 9 1 665.06 821.15 120.03 o -2 9 1 835.32 749.89 115.04 o -1 9 1 44.70 -22.21 79.88 o 0 9 1 539.23 841.34 128.48 o 1 9 1 31.44 -84.03 93.22 o 2 9 1 72.10 -59.28 69.24 o 3 9 1 118.01 -36.86 68.60 o 4 9 1 40.13 29.06 76.55 o 5 9 1 546.40 366.33 97.63 o 6 9 1 0.98 -23.60 80.10 o 7 9 1 33.47 19.19 84.12 o 8 9 1 19.33 -34.95 87.62 o -6 10 1 366.76 531.06 143.03 o -5 10 1 18.06 -116.94 77.96 o -4 10 1 460.46 521.82 258.39 o -3 10 1 253.76 365.41 165.03 o -2 10 1 1089.21 1119.95 224.28 o -1 10 1 816.10 1068.77 234.52 o 0 10 1 116.75 97.39 195.99 o 1 10 1 637.16 938.44 221.40 o 2 10 1 20.05 7.54 131.62 o 3 10 1 87.37 70.23 90.61 o 4 10 1 0.17 -21.07 85.74 o 5 10 1 11.89 68.69 93.88 o -15 0 2 78.87 68.59 118.15 o -14 0 2 1056.29 1306.89 194.56 o -13 0 2 443.49 404.29 80.69 o -12 0 2 3132.29 3290.60 151.52 o -11 0 2 118.40 81.68 51.97 o -10 0 2 5919.29 6282.08 214.90 o -9 0 2 8107.65 8534.24 398.83 o -8 0 2 6229.00 6061.25 195.96 o -7 0 2 22624.20 23826.91 632.85 o -6 0 2 850.52 1035.08 55.68 o -5 0 2 19415.31 21359.61 558.95 o -4 0 2 75935.30 81413.63 2046.24 o -3 0 2 108032.59 118952.63 2976.31 o -2 0 2 85.57 62.91 11.55 o -1 0 2 2005.77 1902.75 57.39 o 1 0 2 6997.40 7392.01 193.36 o 2 0 2 3604.79 4084.55 115.14 o 3 0 2 32589.83 35605.64 904.56 o 4 0 2 13049.95 13275.73 354.67 o 5 0 2 1337.82 1356.13 62.27 o 6 0 2 16271.13 15225.24 415.04 o 7 0 2 319.01 522.96 108.46 o 8 0 2 448.15 428.53 56.95 o 9 0 2 5845.36 6113.44 206.59 o 10 0 2 883.03 1133.30 92.42 o 11 0 2 267.28 293.85 64.83 o 12 0 2 354.05 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