#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215409.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_2215409_Fobs loop_ _publ_author_name 'Yan, Huai Yi' _publ_section_title ; Tetrakis(1H-pyrazole-\kN^2^)bis(thiocyanato-\kN)nickel(II) ; _journal_coeditor_code CF2144 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2602 _journal_volume 63 _journal_year 2007 _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 117.485 _cell_angle_gamma 90.000 _cell_length_a 14.0456 _cell_length_b 10.8626 _cell_length_c 14.8622 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7831 _[local]_cod_data_source_file cf2144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70805am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.57 _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 5569.19 5718.56 161.16 o 4 0 0 15341.88 16261.71 453.20 o 6 0 0 2798.76 2750.38 84.59 o 8 0 0 3096.08 3626.65 112.01 o 10 0 0 2642.44 2603.06 86.79 o 12 0 0 63.95 66.87 13.84 o 14 0 0 645.94 722.61 38.93 o 1 1 0 48.08 12.65 4.16 o 3 1 0 5091.29 5447.28 77.26 o 5 1 0 84.93 82.87 5.26 o 7 1 0 2577.25 2758.89 50.27 o 9 1 0 490.37 535.86 18.98 o 11 1 0 40.24 34.05 7.63 o 13 1 0 4.13 3.41 6.83 o 15 1 0 1.99 5.40 8.64 o 0 2 0 11732.23 11652.24 343.20 o 2 2 0 77447.91 68163.28 1512.14 o 4 2 0 29201.39 30094.41 418.21 o 6 2 0 5558.69 5720.72 96.83 o 8 2 0 962.34 914.22 21.36 o 10 2 0 901.33 979.81 28.90 o 12 2 0 943.98 993.49 31.39 o 14 2 0 95.68 119.98 17.85 o 1 3 0 6201.00 6865.18 97.24 o 3 3 0 4641.78 4753.70 60.90 o 5 3 0 1835.33 1943.90 30.22 o 7 3 0 758.67 742.49 17.80 o 9 3 0 576.81 526.94 15.65 o 11 3 0 170.76 174.13 13.60 o 13 3 0 22.85 32.40 9.24 o 15 3 0 66.35 73.68 12.82 o 0 4 0 101.72 75.04 4.64 o 2 4 0 28999.83 29276.40 408.50 o 4 4 0 9774.49 10454.47 147.75 o 6 4 0 7610.87 7927.30 113.41 o 8 4 0 4446.72 4390.66 77.76 o 10 4 0 7.11 7.45 4.61 o 12 4 0 1305.05 1377.61 32.98 o 14 4 0 259.89 217.52 16.39 o 1 5 0 2272.40 2449.66 36.99 o 3 5 0 1574.26 1589.40 25.48 o 5 5 0 15.07 11.31 2.09 o 7 5 0 202.19 183.84 7.36 o 9 5 0 608.28 560.90 16.64 o 11 5 0 373.13 429.78 15.89 o 13 5 0 4.31 5.04 6.42 o 0 6 0 4768.41 4940.94 101.98 o 2 6 0 4305.26 4395.24 64.70 o 4 6 0 6852.66 6989.07 89.92 o 6 6 0 2362.66 2286.20 37.22 o 8 6 0 1081.82 1077.41 21.45 o 10 6 0 1862.99 1841.85 39.43 o 12 6 0 86.74 72.47 7.45 o 14 6 0 160.53 186.07 11.21 o 1 7 0 98.80 78.83 4.63 o 3 7 0 1.05 0.00 2.24 o 5 7 0 232.48 228.58 8.86 o 7 7 0 510.92 451.09 12.01 o 9 7 0 361.56 302.74 10.91 o 11 7 0 8.38 2.29 4.98 o 13 7 0 4.40 3.59 5.43 o 0 8 0 13051.31 14255.41 399.01 o 2 8 0 1284.44 1275.18 26.18 o 4 8 0 215.75 230.97 11.27 o 6 8 0 1764.82 1659.67 29.16 o 8 8 0 750.03 733.39 19.74 o 10 8 0 745.60 688.17 20.08 o 12 8 0 24.39 18.97 6.90 o 1 9 0 1324.96 1287.46 34.79 o 3 9 0 761.56 742.78 48.63 o 5 9 0 178.11 147.74 10.99 o 7 9 0 121.92 154.26 13.39 o 9 9 0 208.11 191.48 13.88 o 11 9 0 96.04 110.70 12.74 o 0 10 0 677.41 741.37 34.40 o 2 10 0 895.71 991.71 29.66 o 4 10 0 1549.14 1499.67 41.07 o 6 10 0 365.24 349.99 17.14 o 8 10 0 89.55 73.65 10.00 o 10 10 0 55.17 60.20 10.47 o 1 11 0 16.54 22.09 6.85 o 3 11 0 291.48 284.72 15.22 o 5 11 0 89.77 80.68 10.29 o 7 11 0 105.74 100.53 11.39 o 9 11 0 16.69 15.35 7.82 o 0 12 0 7.22 3.23 7.89 o 2 12 0 686.74 687.09 25.10 o 4 12 0 244.81 275.41 34.79 o 6 12 0 92.70 81.25 17.40 o 1 13 0 73.09 101.14 18.95 o 3 13 0 33.13 43.19 9.24 o 5 13 0 11.38 12.43 7.88 o -15 1 1 367.71 383.14 21.99 o -13 1 1 987.62 990.52 35.83 o -11 1 1 352.32 350.60 16.01 o -9 1 1 5570.89 5643.77 118.66 o -7 1 1 4584.93 4598.81 79.07 o -5 1 1 480.41 479.22 9.47 o -3 1 1 21288.44 23302.14 323.02 o -1 1 1 33949.61 29149.19 1127.49 o 1 1 1 27508.21 27831.30 450.25 o 3 1 1 10315.20 10192.30 203.91 o 5 1 1 1110.99 1068.77 22.12 o 7 1 1 12439.65 12830.35 257.91 o 9 1 1 2843.68 2854.56 65.98 o 11 1 1 544.25 619.41 23.55 o 13 1 1 455.18 468.25 21.57 o 15 1 1 33.80 13.47 9.47 o -16 2 1 13.53 13.19 13.97 o -14 2 1 36.38 44.42 10.09 o -12 2 1 292.34 292.45 15.67 o -10 2 1 132.46 126.37 8.15 o -8 2 1 111.72 156.49 9.36 o -6 2 1 974.32 981.30 21.66 o -4 2 1 7314.02 7155.17 101.18 o -2 2 1 21978.79 23206.79 323.95 o 0 2 1 520.86 612.73 9.72 o 2 2 1 6744.78 6909.20 97.64 o 4 2 1 2235.68 2372.68 42.15 o 6 2 1 2686.88 2611.05 47.73 o 8 2 1 348.09 335.40 11.84 o 10 2 1 439.29 449.37 31.17 o 12 2 1 125.13 141.14 13.84 o 14 2 1 18.80 6.97 14.55 o -15 3 1 670.79 801.30 31.43 o -13 3 1 767.16 815.94 28.40 o -11 3 1 1982.87 1879.60 39.52 o -9 3 1 947.84 925.94 22.05 o -7 3 1 33.10 25.60 3.08 o -5 3 1 22455.53 24906.27 346.27 o -3 3 1 76.86 82.46 4.20 o -1 3 1 8428.84 9218.29 129.78 o 1 3 1 10739.11 10737.69 151.07 o 3 3 1 27107.88 28192.90 351.64 o 5 3 1 27848.53 28801.19 464.96 o 7 3 1 259.75 220.64 10.64 o 9 3 1 2393.23 2543.89 49.43 o 11 3 1 589.53 529.34 21.53 o 13 3 1 195.80 259.68 23.22 o 15 3 1 150.35 160.90 18.82 o -14 4 1 118.11 144.47 14.38 o -12 4 1 13.76 26.58 6.77 o -10 4 1 239.57 196.88 9.93 o -8 4 1 52.34 49.53 4.20 o -6 4 1 201.57 219.00 6.70 o -4 4 1 109.70 104.41 3.57 o -2 4 1 1819.48 2011.84 30.46 o 0 4 1 473.82 598.73 10.62 o 2 4 1 39.02 59.15 3.12 o 4 4 1 980.84 833.29 13.05 o 6 4 1 16.78 14.48 5.67 o 8 4 1 0.87 16.89 8.92 o 10 4 1 100.45 110.15 8.55 o 12 4 1 0.10 0.00 7.08 o 14 4 1 0.56 1.38 8.97 o -15 5 1 297.61 337.35 34.66 o -13 5 1 440.77 433.66 16.83 o -11 5 1 2898.30 2708.14 53.27 o -9 5 1 43.00 34.95 5.44 o -7 5 1 4539.93 4368.20 66.00 o -5 5 1 608.75 532.42 14.32 o -3 5 1 1832.45 2008.42 36.25 o -1 5 1 3124.97 2970.41 44.12 o 1 5 1 8174.61 8435.52 120.05 o 3 5 1 12782.38 13328.17 188.58 o 5 5 1 13931.23 13817.07 227.60 o 7 5 1 2421.62 2456.40 40.46 o 9 5 1 273.64 276.00 12.13 o 11 5 1 853.27 898.15 24.60 o 13 5 1 72.11 59.10 11.18 o -14 6 1 31.02 41.81 7.30 o -12 6 1 17.64 10.09 5.07 o -10 6 1 102.21 103.37 8.27 o -8 6 1 507.28 416.04 17.56 o -6 6 1 289.64 276.36 8.72 o -4 6 1 4075.27 3988.95 59.52 o -2 6 1 7263.86 7578.75 108.82 o 0 6 1 480.78 481.94 10.00 o 2 6 1 143.59 179.51 5.96 o 4 6 1 960.84 958.96 17.82 o 6 6 1 2987.00 2802.23 44.82 o 8 6 1 4.57 16.71 11.90 o 10 6 1 312.77 310.17 11.65 o 12 6 1 1.17 0.00 5.34 o -13 7 1 317.62 318.03 15.10 o -11 7 1 129.86 140.11 8.57 o -9 7 1 2326.52 2158.72 37.28 o -7 7 1 1036.20 1017.25 19.91 o -5 7 1 56.91 72.72 9.87 o -3 7 1 5254.32 5296.23 77.89 o -1 7 1 1831.45 2005.26 31.95 o 1 7 1 7912.89 8346.83 120.07 o 3 7 1 2662.16 2561.46 40.20 o 5 7 1 335.27 354.03 9.80 o 7 7 1 4145.77 4047.77 63.24 o 9 7 1 576.09 500.94 15.53 o 11 7 1 378.07 370.25 13.42 o 13 7 1 23.79 13.90 6.55 o -12 8 1 3.60 0.00 5.42 o -10 8 1 226.60 219.92 11.18 o -8 8 1 95.58 80.05 7.05 o -6 8 1 293.79 309.27 11.28 o -4 8 1 192.64 205.33 8.59 o -2 8 1 26.84 40.82 5.84 o 0 8 1 522.91 588.96 15.58 o 2 8 1 54.11 44.56 10.90 o 4 8 1 302.55 279.67 10.51 o 6 8 1 106.26 92.82 7.45 o 8 8 1 254.78 214.58 9.24 o 10 8 1 2.15 0.00 5.28 o 12 8 1 64.37 57.43 10.44 o -11 9 1 9.09 25.23 7.95 o -9 9 1 793.82 723.80 20.34 o -7 9 1 490.80 479.59 19.20 o -5 9 1 1048.14 1028.27 30.27 o -3 9 1 1103.23 1046.94 30.08 o -1 9 1 2026.50 2225.77 53.63 o 1 9 1 960.39 961.67 28.16 o 3 9 1 760.35 675.48 22.61 o 5 9 1 241.19 254.03 13.64 o 7 9 1 1005.10 951.23 39.51 o 9 9 1 529.01 499.00 21.73 o 11 9 1 50.01 66.46 10.75 o -10 10 1 16.07 18.03 7.76 o -8 10 1 37.68 39.91 8.26 o -6 10 1 147.21 140.30 11.55 o -4 10 1 146.11 159.17 18.04 o -2 10 1 100.06 114.16 9.91 o 0 10 1 56.52 56.53 7.82 o 2 10 1 3.47 4.00 5.39 o 4 10 1 242.47 206.14 13.11 o 6 10 1 106.10 92.42 10.47 o 8 10 1 208.86 199.76 14.91 o 10 10 1 0.19 6.43 7.59 o -9 11 1 60.12 57.90 10.37 o -7 11 1 41.04 52.72 9.02 o -5 11 1 1961.98 1940.76 51.30 o -3 11 1 213.07 240.57 15.91 o -1 11 1 617.96 652.03 23.32 o 1 11 1 26.35 36.91 7.54 o 3 11 1 648.12 645.06 29.68 o 5 11 1 742.63 709.31 25.96 o 7 11 1 7.63 3.30 6.49 o 9 11 1 453.40 504.55 30.91 o -8 12 1 39.86 51.48 13.71 o -6 12 1 68.55 97.38 11.43 o -4 12 1 49.26 74.27 10.00 o -2 12 1 11.05 7.39 6.08 o 0 12 1 29.33 63.74 13.84 o 2 12 1 0.81 1.95 6.12 o 4 12 1 0.08 5.07 6.57 o 6 12 1 39.90 34.54 8.84 o -5 13 1 109.11 118.16 12.26 o -3 13 1 105.31 106.10 11.79 o -1 13 1 178.21 177.61 16.04 o 1 13 1 266.69 289.09 16.32 o 3 13 1 32.54 54.04 15.59 o 5 13 1 294.95 325.16 25.87 o -16 0 2 561.29 631.43 37.38 o -14 0 2 672.99 722.10 37.51 o -12 0 2 885.99 831.13 37.25 o -10 0 2 11433.86 11995.87 343.01 o -8 0 2 6074.53 6242.26 181.72 o -6 0 2 11320.20 11163.31 221.00 o -4 0 2 23376.29 25731.36 412.12 o -2 0 2 7270.93 8462.30 168.25 o 0 0 2 17014.17 19512.37 540.25 o 2 0 2 29596.10 32602.05 901.88 o 4 0 2 5724.91 5470.37 158.96 o 6 0 2 4334.69 4585.56 137.75 o 8 0 2 10524.13 10811.91 312.22 o 10 0 2 489.16 463.16 27.29 o 12 0 2 159.54 168.66 19.79 o 14 0 2 84.49 83.94 18.62 o -15 1 2 15.83 8.33 8.22 o -13 1 2 34.17 27.36 7.96 o -11 1 2 231.26 201.70 12.19 o -9 1 2 12.33 15.44 5.25 o -7 1 2 768.37 679.41 13.27 o -5 1 2 12919.48 13812.41 273.60 o -3 1 2 4.12 8.13 1.31 o -1 1 2 117.98 116.13 2.12 o 1 1 2 145.80 188.01 6.14 o 3 1 2 7188.37 7429.98 150.42 o 5 1 2 455.81 415.18 19.53 o 7 1 2 46.42 66.95 10.35 o 9 1 2 109.74 75.32 14.81 o 11 1 2 170.47 149.69 12.62 o 13 1 2 2.22 0.00 7.20 o -16 2 2 465.96 482.27 23.41 o -14 2 2 852.79 907.66 30.73 o -12 2 2 2859.80 2849.66 67.08 o -10 2 2 3295.65 3500.49 63.85 o -8 2 2 2850.58 2794.95 43.41 o -6 2 2 6884.82 7003.43 100.03 o -4 2 2 6630.73 7245.65 102.13 o -2 2 2 1789.23 2050.05 30.30 o 0 2 2 2342.00 2615.81 37.98 o 2 2 2 4648.02 4867.14 80.83 o 4 2 2 7467.43 7951.92 131.98 o 6 2 2 1460.15 1347.39 27.98 o 8 2 2 1958.47 1969.07 72.17 o 10 2 2 1654.01 1647.52 44.29 o 12 2 2 227.50 226.43 35.37 o 14 2 2 84.76 105.92 18.56 o -15 3 2 197.58 194.07 23.09 o -13 3 2 137.30 141.30 17.98 o -11 3 2 96.07 84.25 7.55 o -9 3 2 407.15 400.49 10.46 o -7 3 2 683.85 773.78 14.76 o -5 3 2 3269.42 3299.33 43.46 o -3 3 2 1060.55 1098.11 17.38 o -1 3 2 264.92 308.44 8.96 o 1 3 2 337.55 289.85 6.18 o 3 3 2 1720.31 1685.56 31.41 o 5 3 2 353.22 377.57 11.23 o 7 3 2 37.24 42.26 5.38 o 9 3 2 21.55 21.95 6.61 o 11 3 2 753.66 829.62 38.28 o 13 3 2 8.83 9.20 9.10 o -16 4 2 134.48 121.84 20.31 o -14 4 2 1780.33 1850.34 50.30 o -12 4 2 1685.14 1774.13 38.37 o -10 4 2 292.56 257.40 10.80 o -8 4 2 6969.16 6758.29 178.33 o -6 4 2 88.00 102.67 3.90 o -4 4 2 13920.46 14346.31 179.92 o -2 4 2 1097.51 1140.08 18.24 o 0 4 2 431.58 414.60 7.95 o 2 4 2 14152.28 14707.48 207.21 o 4 4 2 70.36 82.09 4.27 o 6 4 2 6334.62 6404.50 109.28 o 8 4 2 8.04 5.62 4.13 o 10 4 2 237.84 235.26 18.44 o 12 4 2 892.87 916.00 31.44 o 14 4 2 105.40 104.34 14.17 o -15 5 2 40.48 52.37 11.39 o -13 5 2 254.98 215.09 20.30 o -11 5 2 475.46 471.12 25.07 o -9 5 2 64.20 71.12 6.70 o -7 5 2 2596.87 2618.22 45.64 o -5 5 2 1.01 0.00 1.55 o -3 5 2 2514.52 2960.85 51.75 o -1 5 2 51.34 54.41 2.78 o 1 5 2 1164.99 1294.10 21.13 o 3 5 2 413.56 401.14 9.24 o 5 5 2 1262.33 1255.16 43.53 o 7 5 2 972.17 1003.58 23.07 o 9 5 2 3.41 0.00 4.33 o 11 5 2 69.77 56.44 8.34 o 13 5 2 46.13 44.95 11.12 o -14 6 2 273.66 290.81 14.86 o -12 6 2 828.46 783.01 19.07 o -10 6 2 2185.91 2075.22 39.36 o -8 6 2 585.53 495.85 12.16 o -6 6 2 2221.73 2159.13 30.66 o -4 6 2 3528.23 3529.89 52.95 o -2 6 2 3153.84 3091.23 46.52 o 0 6 2 2475.43 2404.91 36.87 o 2 6 2 4357.55 4522.37 66.90 o 4 6 2 1946.74 1850.89 30.62 o 6 6 2 74.86 75.48 5.38 o 8 6 2 862.25 836.42 18.86 o 10 6 2 450.50 450.75 14.21 o 12 6 2 148.91 168.94 10.43 o -13 7 2 118.63 103.56 12.60 o -11 7 2 9.36 4.33 5.14 o -9 7 2 1020.10 947.28 23.01 o -7 7 2 604.97 520.73 14.51 o -5 7 2 15.81 11.92 2.76 o -3 7 2 6.37 8.16 3.30 o -1 7 2 76.62 62.75 4.87 o 1 7 2 2.00 11.13 3.36 o 3 7 2 279.94 260.23 9.73 o 5 7 2 58.40 51.15 4.75 o 7 7 2 105.87 120.75 7.06 o 9 7 2 256.14 238.44 10.41 o 11 7 2 75.77 74.62 7.79 o -12 8 2 296.49 318.91 14.08 o -10 8 2 1344.28 1195.70 28.03 o -8 8 2 1151.92 1093.67 35.88 o -6 8 2 2531.39 2272.77 43.51 o -4 8 2 89.74 102.11 7.12 o -2 8 2 4612.76 4754.35 82.74 o 0 8 2 5431.10 5621.83 97.05 o 2 8 2 238.26 243.32 9.60 o 4 8 2 1272.06 1141.13 35.58 o 6 8 2 658.19 628.20 27.61 o 8 8 2 1225.16 1152.20 30.13 o 10 8 2 355.50 339.71 14.96 o 12 8 2 2.04 0.00 7.64 o -11 9 2 22.26 14.46 6.08 o -9 9 2 477.57 474.54 15.96 o -7 9 2 121.82 136.75 14.03 o -5 9 2 1035.84 1102.67 28.70 o -3 9 2 5.00 11.09 4.06 o -1 9 2 3.92 6.62 3.90 o 1 9 2 202.16 206.28 14.57 o 3 9 2 212.29 215.57 10.10 o 5 9 2 732.00 710.06 24.73 o 7 9 2 213.11 244.64 18.62 o 9 9 2 0.22 10.67 6.42 o 11 9 2 0.83 10.61 10.74 o -10 10 2 54.87 47.65 9.54 o -8 10 2 617.93 549.55 21.74 o -6 10 2 932.04 842.23 27.33 o -4 10 2 1850.30 1861.98 47.70 o -2 10 2 162.62 186.96 12.07 o 0 10 2 126.71 130.86 10.41 o 2 10 2 977.33 936.51 29.20 o 4 10 2 630.28 576.92 22.18 o 6 10 2 696.95 671.42 25.52 o 8 10 2 88.80 88.71 11.33 o 10 10 2 268.71 273.29 24.32 o -9 11 2 2.05 2.94 6.56 o -7 11 2 109.36 155.23 12.86 o -5 11 2 127.71 125.38 15.46 o -3 11 2 13.74 25.24 10.93 o -1 11 2 11.75 16.10 6.40 o 1 11 2 39.30 43.30 7.73 o 3 11 2 60.19 65.96 9.78 o 5 11 2 87.22 91.57 10.88 o 7 11 2 40.50 46.24 9.31 o -8 12 2 230.81 237.59 26.00 o -6 12 2 107.49 105.23 13.00 o -4 12 2 805.78 783.84 27.48 o -2 12 2 233.54 257.94 25.93 o 0 12 2 129.73 134.26 11.70 o 2 12 2 717.16 712.22 26.10 o 4 12 2 145.77 138.08 19.85 o 6 12 2 262.66 254.50 44.04 o -5 13 2 11.33 5.93 9.38 o -3 13 2 129.86 109.55 11.44 o -1 13 2 10.63 16.75 7.41 o 1 13 2 109.71 118.73 12.20 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