#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205774.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_2205774_Fobs loop_ _publ_author_name 'Michaud, Annie' 'Fontaine, Fr\'ed\'eric-Georges' 'Zargarian, Davit' _publ_section_title ; trans-Dibromotetra(3-tert-butylpyrazole-\kN)nickel(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m846 _journal_page_last m848 _journal_volume 61 _journal_year 2005 _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 97.445 _cell_angle_gamma 90.000 _cell_length_a 17.8220 _cell_length_b 9.5364 _cell_length_c 21.2556 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8071 _[local]_cod_data_source_file ob6496Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' anni21 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.38 _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 25.90 103.82 16.60 o 2 0 0 45180.90 46500.17 1439.96 o 3 0 0 626.88 587.79 12.77 o 4 0 0 43336.83 45989.36 2318.82 o 5 0 0 143.40 295.16 12.18 o 6 0 0 36222.58 36924.47 625.78 o 7 0 0 22.45 23.95 4.09 o 8 0 0 120.08 362.78 204.57 o 9 0 0 1703.70 1774.15 32.13 o 10 0 0 24254.88 25249.88 351.63 o 11 0 0 742.89 845.64 59.19 o 12 0 0 6918.74 7176.63 140.41 o 13 0 0 3913.46 3841.64 185.61 o 14 0 0 125.50 143.94 11.18 o 15 0 0 183.24 165.64 29.59 o 16 0 0 194.68 180.71 27.66 o 17 0 0 1151.74 1177.91 37.97 o 18 0 0 162.94 195.31 12.79 o 19 0 0 655.74 582.68 39.02 o 20 0 0 1189.98 1337.19 101.14 o 21 0 0 29.15 12.60 7.45 o 1 1 0 3215.94 3523.00 36.35 o 2 1 0 35.35 68.02 7.22 o 3 1 0 57261.91 52970.29 813.27 o 4 1 0 3152.52 3648.16 70.23 o 5 1 0 530.29 471.46 13.59 o 6 1 0 1133.63 1015.41 25.83 o 7 1 0 8861.68 9152.69 150.77 o 8 1 0 1630.06 1893.51 39.24 o 9 1 0 6576.38 7627.08 135.97 o 10 1 0 1091.26 1335.11 35.50 o 11 1 0 69.04 93.78 6.76 o 12 1 0 2514.97 2413.08 47.63 o 13 1 0 6953.59 7460.41 390.39 o 14 1 0 100.85 156.18 8.72 o 15 1 0 168.67 152.73 10.07 o 16 1 0 1144.59 951.74 23.66 o 17 1 0 652.95 536.03 13.94 o 18 1 0 463.53 530.19 14.07 o 19 1 0 211.40 190.11 9.21 o 20 1 0 35.85 42.11 6.34 o 21 1 0 6.12 10.96 3.72 o 0 2 0 569.24 719.47 26.31 o 1 2 0 2305.71 2753.50 57.57 o 2 2 0 10496.36 11277.45 129.10 o 3 2 0 5268.11 5662.94 76.23 o 4 2 0 21962.13 22212.14 307.66 o 5 2 0 18324.16 19665.45 169.11 o 6 2 0 3138.09 2895.39 47.85 o 7 2 0 6126.88 6969.67 164.50 o 8 2 0 7.68 21.83 2.53 o 9 2 0 2629.49 2794.37 94.24 o 10 2 0 1663.05 1710.66 25.38 o 11 2 0 8447.50 8405.39 76.64 o 12 2 0 6021.78 5837.46 127.16 o 13 2 0 2525.11 2369.77 56.12 o 14 2 0 2537.60 2375.48 63.90 o 15 2 0 152.54 164.61 10.68 o 16 2 0 208.27 198.16 10.94 o 17 2 0 1295.03 1268.04 22.11 o 18 2 0 282.60 301.71 12.56 o 19 2 0 143.66 124.08 8.40 o 20 2 0 16.80 22.15 4.65 o 21 2 0 46.74 43.67 4.34 o 1 3 0 6518.52 6860.21 108.17 o 2 3 0 2133.32 2236.84 42.12 o 3 3 0 13332.43 14702.19 169.53 o 4 3 0 10128.10 10650.87 107.21 o 5 3 0 7303.86 8095.18 141.25 o 6 3 0 834.90 722.02 14.69 o 7 3 0 73.34 46.19 9.38 o 8 3 0 3829.89 4403.04 121.43 o 9 3 0 1417.36 1465.94 27.49 o 10 3 0 1600.36 1622.30 47.14 o 11 3 0 1396.95 1367.56 54.40 o 12 3 0 29.24 42.78 6.76 o 13 3 0 49.52 56.00 8.56 o 14 3 0 1516.96 1301.38 31.57 o 15 3 0 462.23 471.99 15.69 o 16 3 0 575.68 496.58 13.53 o 17 3 0 70.57 85.92 10.97 o 18 3 0 10.77 14.11 4.75 o 19 3 0 91.55 94.72 9.23 o 20 3 0 419.19 346.21 25.68 o 0 4 0 101.14 59.15 3.01 o 1 4 0 1597.87 1843.08 42.19 o 2 4 0 1585.91 2016.25 39.57 o 3 4 0 2077.57 1902.21 44.12 o 4 4 0 14791.26 14242.00 215.49 o 5 4 0 6124.86 6806.01 145.22 o 6 4 0 5013.54 4821.79 115.47 o 7 4 0 66.88 175.08 42.24 o 8 4 0 749.55 1084.18 26.77 o 9 4 0 2847.32 3361.12 83.49 o 10 4 0 395.53 348.81 14.98 o 11 4 0 1454.42 1533.53 27.62 o 12 4 0 2174.60 2289.14 76.91 o 13 4 0 924.43 945.72 37.33 o 14 4 0 433.89 446.24 27.55 o 15 4 0 491.32 419.46 15.50 o 16 4 0 314.12 361.93 12.69 o 17 4 0 239.75 193.75 9.14 o 18 4 0 89.48 89.55 6.82 o 19 4 0 109.05 123.92 6.78 o 20 4 0 33.51 24.19 10.36 o 1 5 0 22.18 59.99 3.27 o 2 5 0 14599.79 13271.64 387.84 o 3 5 0 695.43 842.33 20.82 o 4 5 0 2413.40 2374.52 63.65 o 5 5 0 2484.52 2386.42 73.47 o 6 5 0 4429.08 4504.62 139.54 o 7 5 0 398.37 379.22 28.35 o 8 5 0 9686.82 9431.09 190.10 o 9 5 0 505.14 466.90 15.55 o 10 5 0 580.02 526.16 26.75 o 11 5 0 2323.92 1993.37 46.82 o 12 5 0 2529.03 2546.44 102.08 o 13 5 0 9.75 30.85 7.38 o 14 5 0 2715.23 2591.14 51.53 o 15 5 0 1391.81 1423.96 41.25 o 16 5 0 10.75 14.52 5.28 o 17 5 0 507.38 517.36 19.89 o 18 5 0 339.54 400.18 16.04 o 19 5 0 106.25 93.89 5.60 o 0 6 0 13396.79 12321.63 423.51 o 1 6 0 11365.78 10903.69 207.31 o 2 6 0 3129.20 2996.63 56.01 o 3 6 0 2183.46 2021.42 43.75 o 4 6 0 148.93 119.68 6.33 o 5 6 0 11435.73 10725.18 349.37 o 6 6 0 706.66 536.52 19.73 o 7 6 0 2517.86 2478.34 165.36 o 8 6 0 4241.23 3755.32 179.47 o 9 6 0 3700.32 3526.86 99.52 o 10 6 0 958.17 1065.50 31.31 o 11 6 0 3349.33 3047.46 58.33 o 12 6 0 6.07 10.07 5.62 o 13 6 0 6.65 11.42 5.49 o 14 6 0 3.50 5.88 5.84 o 15 6 0 671.38 651.59 29.16 o 16 6 0 393.00 370.56 15.38 o 17 6 0 148.12 152.37 7.78 o 18 6 0 874.13 902.79 74.87 o 1 7 0 808.01 732.26 28.85 o 2 7 0 223.83 196.00 8.68 o 3 7 0 4803.35 4474.69 102.02 o 4 7 0 401.90 407.60 16.07 o 5 7 0 1.71 12.79 3.35 o 6 7 0 327.44 261.53 11.08 o 7 7 0 3620.76 4038.29 124.55 o 8 7 0 0.44 14.14 5.46 o 9 7 0 993.66 1007.47 40.66 o 10 7 0 130.29 131.59 8.72 o 11 7 0 509.01 467.09 21.55 o 12 7 0 368.62 323.77 12.27 o 13 7 0 1688.38 1632.69 52.56 o 14 7 0 3.77 6.31 4.29 o 15 7 0 90.32 81.35 7.13 o 16 7 0 587.84 544.68 14.93 o 17 7 0 263.84 220.06 15.41 o 0 8 0 3677.65 3101.10 84.39 o 1 8 0 33.92 39.99 7.11 o 2 8 0 66.78 53.83 5.50 o 3 8 0 112.81 76.74 6.34 o 4 8 0 3272.80 3146.31 128.84 o 5 8 0 23.26 40.78 6.31 o 6 8 0 7335.43 7142.07 130.12 o 7 8 0 169.11 184.81 15.75 o 8 8 0 1975.75 1861.97 72.89 o 9 8 0 0.49 11.04 4.35 o 10 8 0 36.57 59.24 6.73 o 11 8 0 160.78 153.08 14.52 o 12 8 0 92.12 65.93 6.80 o 13 8 0 27.38 30.54 4.91 o 14 8 0 79.92 63.52 5.32 o 15 8 0 4.58 3.44 4.68 o 16 8 0 789.08 781.70 29.14 o 1 9 0 190.55 144.99 8.02 o 2 9 0 44.99 46.81 8.01 o 3 9 0 21.88 17.46 4.83 o 4 9 0 11.44 16.79 5.36 o 5 9 0 30.21 54.22 7.29 o 6 9 0 292.48 257.77 10.97 o 7 9 0 16.22 16.09 4.95 o 8 9 0 17.57 23.56 5.09 o 9 9 0 66.88 64.56 9.30 o 10 9 0 67.32 57.89 5.53 o 11 9 0 32.94 34.92 6.54 o 12 9 0 1.17 0.25 4.12 o 13 9 0 55.14 52.46 5.28 o 0 10 0 60.45 52.85 9.84 o 1 10 0 19.21 31.82 6.61 o 2 10 0 41.83 40.91 5.31 o 3 10 0 1.64 8.45 5.09 o 4 10 0 1782.38 1826.50 63.01 o 5 10 0 7.85 16.06 4.98 o 6 10 0 991.46 1070.50 24.44 o 7 10 0 64.70 82.51 8.27 o 8 10 0 38.35 41.68 5.56 o 9 10 0 129.97 119.29 9.36 o 10 10 0 15.12 23.95 4.71 o 11 10 0 44.45 62.06 9.26 o 1 11 0 456.52 522.52 37.53 o 2 11 0 146.38 127.61 8.89 o 3 11 0 974.02 1109.73 53.91 o 4 11 0 13.26 20.52 5.17 o 5 11 0 11.05 14.51 4.52 o 6 11 0 212.87 206.02 8.52 o 7 11 0 388.02 420.10 31.23 o -21 1 1 206.38 206.44 11.27 o -20 1 1 908.35 931.17 23.53 o -19 1 1 31.13 33.69 5.47 o -18 1 1 836.64 701.80 15.96 o -17 1 1 4.65 21.55 5.79 o -16 1 1 259.77 198.61 10.87 o -15 1 1 591.78 508.94 34.43 o -14 1 1 4339.35 4238.10 106.31 o -13 1 1 9154.19 9756.93 340.87 o -12 1 1 1561.43 1842.34 71.93 o -11 1 1 9735.24 9997.50 292.45 o -10 1 1 494.20 556.79 11.60 o -9 1 1 1106.98 985.31 39.44 o -8 1 1 5763.82 5567.90 188.60 o -7 1 1 8977.99 9885.34 148.81 o -6 1 1 8.18 48.59 6.33 o -5 1 1 8370.12 8759.87 137.01 o -4 1 1 1582.60 1572.86 45.71 o -3 1 1 63487.17 58421.42 779.92 o -2 1 1 2785.59 3101.16 70.42 o -1 1 1 62408.52 55659.36 922.63 o 0 1 1 70.55 109.45 6.12 o 1 1 1 52909.44 52434.74 1262.78 o 2 1 1 14.33 43.02 7.26 o 3 1 1 1388.29 1369.64 21.65 o 4 1 1 14440.02 14478.80 284.43 o 5 1 1 2588.37 2928.96 50.76 o 6 1 1 1463.54 1513.66 27.45 o 7 1 1 3542.66 3602.77 54.18 o 8 1 1 507.37 569.93 22.00 o 9 1 1 12623.72 13044.52 278.91 o 10 1 1 1761.17 1731.22 47.72 o 11 1 1 8443.73 7868.04 160.20 o 12 1 1 1832.80 1653.46 34.87 o 13 1 1 620.61 542.31 45.49 o 14 1 1 91.19 76.37 7.57 o 15 1 1 366.05 319.58 11.04 o 16 1 1 660.53 558.15 15.46 o 17 1 1 31.87 38.49 6.56 o 18 1 1 215.88 213.09 10.19 o 19 1 1 592.76 584.73 15.86 o 20 1 1 40.93 50.13 6.03 o 21 1 1 767.60 745.71 38.40 o -21 2 1 462.31 438.40 21.44 o -20 2 1 318.83 264.99 11.70 o -19 2 1 74.50 50.50 7.67 o -18 2 1 723.16 794.23 29.62 o -17 2 1 2822.18 2769.19 46.31 o -16 2 1 530.63 556.02 14.38 o -15 2 1 629.96 661.15 26.05 o -14 2 1 2941.54 2811.67 50.26 o -13 2 1 2550.48 2262.19 127.34 o -12 2 1 672.94 661.25 21.01 o -11 2 1 4265.93 4760.01 143.20 o -10 2 1 7908.26 8405.85 299.89 o -9 2 1 38.68 69.82 6.67 o -8 2 1 11968.26 12104.09 299.29 o -7 2 1 7091.24 6950.51 136.85 o -6 2 1 1039.04 1642.84 39.66 o -5 2 1 14.37 11.39 1.22 o -4 2 1 36081.69 35984.60 425.25 o -3 2 1 2694.27 3192.51 50.83 o -2 2 1 64206.98 60550.78 613.14 o -1 2 1 997.68 1250.57 55.98 o 0 2 1 17874.50 19814.34 359.91 o 1 2 1 598.62 699.37 15.16 o 2 2 1 31333.94 31427.09 289.20 o 3 2 1 1070.93 1203.82 31.77 o 4 2 1 7695.23 8821.83 133.95 o 5 2 1 49.22 93.48 2.64 o 6 2 1 3774.78 3785.72 43.03 o 7 2 1 1.91 7.74 2.49 o 8 2 1 4921.24 5114.86 89.13 o 9 2 1 559.37 622.15 14.01 o 10 2 1 530.40 569.41 29.82 o 11 2 1 1139.71 1163.53 35.79 o 12 2 1 3208.17 2986.44 78.63 o 13 2 1 232.96 193.00 8.86 o 14 2 1 968.69 969.31 23.00 o 15 2 1 1846.35 1654.25 50.66 o 16 2 1 343.30 327.72 15.82 o 17 2 1 230.30 209.46 13.12 o 18 2 1 1566.87 1490.79 33.43 o 19 2 1 562.56 528.24 29.52 o 20 2 1 7.37 3.02 3.69 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6879.49 123.98 o 11 3 1 2648.59 2860.28 114.59 o 12 3 1 140.02 181.16 17.80 o 13 3 1 4641.21 4748.63 46.77 o 14 3 1 823.02 784.96 31.96 o 15 3 1 321.92 306.62 12.14 o 16 3 1 368.86 341.51 11.57 o 17 3 1 231.38 191.33 10.21 o 18 3 1 39.97 58.53 6.41 o 19 3 1 33.27 41.13 5.03 o 20 3 1 106.66 72.09 5.48 o -20 4 1 18.77 14.99 5.68 o -19 4 1 397.95 382.32 15.98 o -18 4 1 849.03 852.33 38.80 o -17 4 1 2.80 5.92 4.23 o -16 4 1 946.37 902.83 25.00 o -15 4 1 2650.34 2463.01 55.52 o -14 4 1 150.03 125.67 11.37 o -13 4 1 2244.81 2478.80 55.36 o -12 4 1 1428.22 1530.34 50.07 o -11 4 1 178.16 206.04 27.23 o -10 4 1 1258.17 1023.14 26.58 o -9 4 1 15347.85 15842.03 429.75 o -8 4 1 52.11 71.80 22.41 o -7 4 1 4949.05 4868.05 114.79 o -6 4 1 4226.91 4771.04 106.21 o -5 4 1 11240.70 11876.59 171.51 o -4 4 1 3124.95 3571.42 90.90 o -3 4 1 29514.21 28688.65 363.10 o -2 4 1 422.04 611.60 15.93 o -1 4 1 8.82 8.92 1.50 o 0 4 1 1767.64 2114.35 35.41 o 1 4 1 25175.07 26184.85 304.58 o 2 4 1 1138.49 1249.14 38.08 o 3 4 1 12694.92 13403.72 257.63 o 4 4 1 150.36 170.08 5.28 o 5 4 1 1328.95 1489.58 23.92 o 6 4 1 15.42 20.31 2.85 o 7 4 1 12678.86 12735.03 386.62 o 8 4 1 3622.18 3625.96 136.81 o 9 4 1 7458.91 7563.40 150.17 o 10 4 1 316.16 355.98 13.09 o 11 4 1 1497.33 1236.45 74.85 o 12 4 1 75.49 109.80 10.74 o 13 4 1 3079.22 3032.67 85.07 o 14 4 1 345.85 323.25 13.76 o 15 4 1 268.94 257.85 12.72 o 16 4 1 675.65 640.61 16.59 o 17 4 1 812.64 765.57 15.92 o 18 4 1 22.60 27.86 4.87 o 19 4 1 242.04 252.79 8.90 o 20 4 1 430.16 358.82 16.82 o -19 5 1 716.16 703.83 26.00 o -18 5 1 52.65 71.74 6.13 o -17 5 1 487.64 528.05 26.44 o -16 5 1 248.11 209.50 10.56 o -15 5 1 11.96 11.71 5.70 o -14 5 1 178.68 202.14 12.70 o -13 5 1 12.13 33.28 7.63 o -12 5 1 1008.68 958.05 29.53 o -11 5 1 2433.31 2750.01 71.65 o -10 5 1 529.01 551.05 15.52 o -9 5 1 4841.83 4696.23 168.45 o -8 5 1 58.06 47.69 5.87 o -7 5 1 633.31 485.75 14.11 o -6 5 1 5284.76 5348.09 183.49 o -5 5 1 212.05 194.68 10.52 o -4 5 1 163.14 146.77 4.70 o -3 5 1 1163.40 961.21 34.77 o -2 5 1 2178.52 2196.08 25.90 o -1 5 1 7408.16 7738.92 85.70 o 0 5 1 2891.84 2675.94 44.53 o 1 5 1 12066.11 12415.74 220.08 o 2 5 1 178.28 267.13 12.92 o 3 5 1 83.17 86.73 4.80 o 4 5 1 922.35 943.79 35.24 o 5 5 1 126.86 114.84 7.89 o 6 5 1 1050.48 1033.28 34.19 o 7 5 1 1916.58 2055.45 63.05 o 8 5 1 271.78 255.56 16.15 o 9 5 1 5510.74 5074.94 208.25 o 10 5 1 781.65 658.13 43.64 o 11 5 1 855.22 840.71 34.34 o 12 5 1 272.86 286.16 14.86 o 13 5 1 12.95 12.22 6.52 o 14 5 1 292.93 285.57 13.81 o 15 5 1 141.16 115.29 10.02 o 16 5 1 35.99 28.66 6.12 o 17 5 1 770.62 776.76 38.75 o 18 5 1 77.14 57.08 7.30 o 19 5 1 428.74 389.41 16.94 o -18 6 1 0.69 2.00 3.19 o -17 6 1 156.57 131.81 13.21 o -16 6 1 595.22 595.37 57.16 o -15 6 1 115.83 112.65 8.71 o -14 6 1 231.29 197.17 10.26 o -13 6 1 272.52 247.47 11.88 o -12 6 1 158.16 136.42 9.99 o -11 6 1 410.96 435.15 15.07 o -10 6 1 1511.51 1564.81 53.23 o -9 6 1 1056.96 1009.68 53.27 o -8 6 1 5.94 12.54 5.71 o -7 6 1 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