#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181218 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229733.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_2229733_Fobs loop_ _publ_author_name 'Hao, Junsheng' 'Liu, Haimei' 'Yuan, Hai-Yan' _publ_section_title ; Bis(\h^3^-2-tert-butyl-1-trimethylsilyl-3-phenyl-1-azaallyl)nickel(II) ; _journal_coeditor_code JJ2080 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m469 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.841 _cell_angle_gamma 90.000 _cell_length_a 10.3085 _cell_length_b 9.2892 _cell_length_c 16.5215 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file jj2080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s328p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3506.40 3698.37 76.37 o 6 0 0 117.58 206.77 53.98 o 8 0 0 274.33 297.81 67.72 o 10 0 0 1069.17 918.61 102.89 o 12 0 0 38.53 30.29 34.31 o 1 1 0 17072.59 16904.00 340.62 o 2 1 0 12396.08 13064.27 92.41 o 3 1 0 2999.26 3061.63 51.85 o 4 1 0 137.38 159.42 19.60 o 5 1 0 632.87 582.62 27.72 o 6 1 0 568.95 562.16 27.10 o 7 1 0 649.58 623.28 30.30 o 8 1 0 460.65 512.53 58.50 o 9 1 0 533.51 546.60 72.40 o 10 1 0 1.26 9.70 17.04 o 11 1 0 135.54 145.97 39.99 o 12 1 0 4.42 40.13 24.27 o 0 2 0 2650.84 3135.75 195.54 o 1 2 0 1826.78 1983.16 27.93 o 2 2 0 1903.14 2125.78 37.80 o 3 2 0 1163.12 1099.67 34.76 o 4 2 0 4327.82 4267.75 73.03 o 5 2 0 0.01 21.97 8.88 o 6 2 0 1310.08 1229.94 45.74 o 7 2 0 477.96 508.23 39.50 o 8 2 0 553.94 573.41 46.76 o 9 2 0 27.54 39.86 23.82 o 10 2 0 56.52 82.06 35.17 o 11 2 0 10.29 41.21 23.62 o 12 2 0 172.35 204.78 71.74 o 1 3 0 992.20 1042.40 25.90 o 2 3 0 384.83 394.84 16.19 o 3 3 0 2526.69 2350.81 48.57 o 4 3 0 5.85 21.55 9.14 o 5 3 0 4962.45 4780.63 85.46 o 6 3 0 509.91 486.85 32.17 o 7 3 0 265.12 302.73 43.81 o 8 3 0 0.03 25.97 13.80 o 9 3 0 169.35 186.57 40.46 o 10 3 0 11.08 20.36 30.12 o 11 3 0 79.24 93.36 53.41 o 0 4 0 223.44 251.15 23.15 o 1 4 0 58.69 67.24 10.08 o 2 4 0 1544.50 1437.34 33.10 o 3 4 0 62.21 53.45 12.43 o 4 4 0 1377.93 1266.63 42.64 o 5 4 0 110.61 127.49 19.05 o 6 4 0 604.92 622.22 33.79 o 7 4 0 679.20 625.71 68.20 o 8 4 0 241.68 369.92 69.02 o 9 4 0 25.01 30.35 17.66 o 10 4 0 65.94 104.13 25.95 o 11 4 0 135.42 170.61 43.77 o 1 5 0 1885.17 1674.42 38.83 o 2 5 0 97.51 111.33 14.09 o 3 5 0 403.04 373.61 28.58 o 4 5 0 118.86 134.36 19.84 o 5 5 0 27.86 49.92 11.78 o 6 5 0 197.43 240.92 32.27 o 7 5 0 43.09 119.23 24.49 o 8 5 0 54.20 105.33 33.29 o 9 5 0 303.41 428.81 47.24 o 10 5 0 0.03 59.34 33.44 o 0 6 0 2665.68 2643.32 85.05 o 1 6 0 1.68 20.81 10.60 o 2 6 0 368.49 354.52 29.23 o 3 6 0 425.12 405.18 30.30 o 4 6 0 304.25 325.28 29.96 o 5 6 0 148.48 181.72 24.37 o 6 6 0 65.80 98.95 20.67 o 7 6 0 121.69 223.38 40.54 o 8 6 0 256.18 407.90 84.99 o 9 6 0 0.94 49.52 25.28 o 10 6 0 208.92 258.24 73.38 o 1 7 0 28.52 38.86 21.34 o 2 7 0 29.33 49.94 14.48 o 3 7 0 391.54 374.48 40.80 o 4 7 0 65.58 78.75 18.52 o 5 7 0 739.66 665.34 51.57 o 6 7 0 187.59 273.56 48.24 o 7 7 0 537.34 510.58 66.09 o 8 7 0 23.93 119.31 24.66 o 9 7 0 118.00 205.55 43.80 o 0 8 0 3.01 -0.31 22.42 o 1 8 0 66.89 66.82 28.39 o 2 8 0 30.03 54.22 25.62 o 3 8 0 205.35 290.16 49.55 o 4 8 0 515.90 570.00 46.93 o 5 8 0 0.18 61.07 19.15 o 6 8 0 464.29 495.28 65.17 o 7 8 0 54.48 102.63 24.93 o 8 8 0 123.46 217.48 39.66 o 1 9 0 406.48 386.57 61.47 o 2 9 0 1.74 15.80 19.65 o 3 9 0 132.15 171.20 38.97 o 4 9 0 5.72 79.03 21.20 o 5 9 0 236.32 328.59 73.13 o 6 9 0 236.62 320.79 74.55 o 7 9 0 112.20 154.05 29.68 o 0 10 0 865.75 911.42 134.16 o 1 10 0 3.04 26.16 25.06 o 2 10 0 287.52 238.46 55.27 o 3 10 0 29.25 47.00 26.89 o 4 10 0 74.32 95.27 25.33 o 5 10 0 10.37 101.70 43.51 o 1 11 0 214.87 212.07 49.42 o -11 0 1 460.42 504.26 101.41 o -9 0 1 710.94 734.42 100.38 o -7 0 1 164.60 138.83 46.17 o -5 0 1 3605.45 3812.76 81.38 o -3 0 1 784.81 1036.90 48.58 o -1 0 1 20723.56 20957.26 176.64 o 1 0 1 8255.70 8912.40 108.96 o 3 0 1 1182.40 1300.96 58.06 o 5 0 1 1920.24 1903.29 85.11 o 7 0 1 1510.04 1272.05 227.43 o 9 0 1 1634.29 1305.09 116.48 o 11 0 1 85.26 63.33 43.59 o -12 1 1 131.04 177.33 44.92 o -11 1 1 11.68 23.42 22.46 o -10 1 1 539.59 517.64 65.75 o -9 1 1 90.93 155.59 39.73 o -8 1 1 712.73 670.70 55.08 o -7 1 1 259.32 350.79 45.25 o -6 1 1 254.81 281.95 20.06 o -5 1 1 159.43 244.17 17.00 o -4 1 1 4746.21 5071.95 59.45 o -3 1 1 3.23 18.68 5.73 o -2 1 1 4679.56 4831.52 103.48 o -1 1 1 2580.79 2828.07 44.37 o 0 1 1 12835.68 13707.86 135.82 o 1 1 1 75.63 77.25 8.55 o 2 1 1 6300.82 6791.75 116.66 o 3 1 1 27.88 34.32 11.47 o 4 1 1 2092.93 2028.42 49.74 o 5 1 1 1044.17 990.07 38.78 o 6 1 1 448.34 437.85 29.20 o 7 1 1 864.00 815.16 40.99 o 8 1 1 321.35 352.14 66.40 o 9 1 1 380.22 435.23 58.55 o 10 1 1 450.64 481.30 66.23 o 11 1 1 37.70 47.20 27.45 o 12 1 1 78.42 65.47 30.43 o -12 2 1 10.52 47.67 39.99 o -11 2 1 3.58 31.29 22.11 o -10 2 1 39.18 33.22 20.81 o -9 2 1 347.85 349.81 51.69 o -8 2 1 595.00 569.62 54.58 o -7 2 1 2054.23 1896.09 85.76 o -6 2 1 108.57 140.57 16.97 o -5 2 1 746.65 676.06 29.96 o -4 2 1 1009.28 1073.69 34.59 o -3 2 1 7169.87 7675.12 165.55 o -2 2 1 2289.39 2399.74 64.87 o -1 2 1 144.91 196.50 13.40 o 0 2 1 1659.20 1638.83 25.00 o 1 2 1 5661.30 6164.40 158.65 o 2 2 1 660.47 719.85 22.58 o 3 2 1 6708.00 7101.71 91.60 o 4 2 1 8.30 6.41 7.74 o 5 2 1 726.91 555.11 40.33 o 6 2 1 188.58 196.84 27.04 o 7 2 1 32.14 39.05 15.17 o 8 2 1 218.16 273.00 59.09 o 9 2 1 42.49 73.59 27.05 o 10 2 1 13.86 28.35 24.43 o 11 2 1 263.79 299.57 58.03 o -11 3 1 0.01 26.60 39.61 o -10 3 1 12.68 6.94 27.98 o -9 3 1 174.97 235.43 43.78 o -8 3 1 811.04 808.22 49.12 o -7 3 1 146.65 168.82 26.29 o -6 3 1 1994.91 1883.31 90.58 o -5 3 1 0.05 12.73 11.04 o -4 3 1 3356.93 3371.03 73.60 o -3 3 1 750.61 859.06 29.52 o -2 3 1 19.90 41.91 9.63 o -1 3 1 97.42 109.31 10.08 o 0 3 1 3464.93 3753.72 72.14 o 1 3 1 1777.69 1826.43 34.67 o 2 3 1 1470.32 1453.20 30.75 o 3 3 1 2.03 20.57 8.09 o 4 3 1 3156.78 3104.05 60.82 o 5 3 1 1226.93 1368.69 51.13 o 6 3 1 1155.62 1155.79 63.42 o 7 3 1 0.24 29.18 16.20 o 8 3 1 153.54 200.24 35.04 o 9 3 1 153.31 143.72 39.26 o 10 3 1 239.45 318.86 93.58 o 11 3 1 90.99 115.74 55.86 o -11 4 1 174.85 174.69 48.78 o -10 4 1 9.31 17.59 22.26 o -9 4 1 181.35 203.69 42.66 o -8 4 1 700.97 724.98 75.31 o -7 4 1 73.38 112.44 22.45 o -6 4 1 108.94 134.95 28.38 o -5 4 1 1172.61 1141.73 41.40 o -4 4 1 571.16 612.27 31.91 o -3 4 1 1989.17 1885.98 48.45 o -2 4 1 3.66 26.93 7.06 o -1 4 1 1263.47 1245.95 29.28 o 0 4 1 289.97 320.14 18.35 o 1 4 1 3616.44 3557.18 50.58 o 2 4 1 267.45 330.37 17.41 o 3 4 1 249.16 357.82 23.16 o 4 4 1 389.77 429.95 26.56 o 5 4 1 1497.22 1457.88 47.78 o 6 4 1 811.61 800.44 37.39 o 7 4 1 437.07 511.02 40.42 o 8 4 1 45.31 78.28 17.87 o 9 4 1 247.09 291.59 38.17 o 10 4 1 279.95 253.06 49.18 o 11 4 1 145.14 184.04 52.98 o -10 5 1 222.51 223.70 45.25 o -9 5 1 9.16 16.74 33.81 o -8 5 1 101.55 183.24 41.72 o -7 5 1 23.52 69.74 16.51 o -6 5 1 17.06 36.29 15.82 o -5 5 1 479.42 450.98 28.59 o -4 5 1 1000.91 890.25 38.57 o -3 5 1 92.64 106.95 17.55 o -2 5 1 4953.26 5003.89 145.21 o -1 5 1 435.07 498.55 22.18 o 0 5 1 1442.98 1328.79 73.43 o 1 5 1 472.42 491.68 25.61 o 2 5 1 41.39 69.72 12.24 o 3 5 1 96.45 102.27 14.15 o 4 5 1 59.45 121.22 19.44 o 5 5 1 4.57 35.00 9.81 o 6 5 1 835.25 823.46 39.54 o 7 5 1 0.77 34.62 11.17 o 8 5 1 354.40 479.57 59.52 o 9 5 1 87.94 140.35 50.28 o 10 5 1 95.18 135.48 47.98 o -10 6 1 1.59 77.59 35.78 o -9 6 1 143.68 148.28 49.05 o -8 6 1 5.75 85.14 26.49 o -7 6 1 33.59 75.20 16.79 o -6 6 1 4.07 45.39 12.99 o -5 6 1 480.13 508.18 34.27 o -4 6 1 1266.27 1146.06 46.13 o -3 6 1 956.61 870.53 39.87 o -2 6 1 226.26 245.88 26.06 o -1 6 1 1724.66 1603.27 100.63 o 0 6 1 618.62 549.64 28.37 o 1 6 1 514.85 441.48 27.38 o 2 6 1 115.93 107.73 15.31 o 3 6 1 99.93 105.88 18.27 o 4 6 1 274.95 312.12 31.57 o 5 6 1 925.04 844.86 53.18 o 6 6 1 495.07 596.04 63.39 o 7 6 1 176.55 294.63 86.29 o 8 6 1 38.93 87.37 23.14 o 9 6 1 272.82 379.92 97.41 o 10 6 1 54.36 130.81 38.13 o -9 7 1 24.71 136.03 69.88 o -8 7 1 245.61 248.15 83.37 o -7 7 1 4.45 49.51 33.39 o -6 7 1 322.38 324.67 90.30 o -5 7 1 37.30 118.31 26.76 o -4 7 1 310.67 372.20 34.03 o -3 7 1 20.78 40.16 12.01 o -2 7 1 2.95 26.48 12.09 o -1 7 1 336.81 373.09 38.93 o 0 7 1 202.53 202.25 41.83 o 1 7 1 719.48 580.65 61.77 o 2 7 1 1725.39 1499.29 63.81 o 3 7 1 1.62 24.88 13.72 o 4 7 1 1132.06 927.22 52.74 o 5 7 1 141.07 257.95 35.58 o 6 7 1 42.29 85.83 21.07 o 7 7 1 17.40 63.81 21.57 o 8 7 1 84.60 178.25 72.16 o 9 7 1 22.38 75.58 18.18 o -8 8 1 0.05 42.83 16.55 o -7 8 1 740.31 727.86 70.62 o -6 8 1 79.08 130.60 29.23 o -5 8 1 228.59 285.20 53.81 o -4 8 1 110.45 163.70 27.94 o -3 8 1 48.94 123.82 22.48 o -2 8 1 1.53 6.57 16.72 o -1 8 1 99.35 92.89 32.11 o 0 8 1 0.01 -2.84 15.44 o 1 8 1 253.28 262.29 48.54 o 2 8 1 90.80 65.87 27.83 o 3 8 1 1607.07 1317.49 83.82 o 4 8 1 64.82 85.65 25.98 o 5 8 1 104.34 140.67 25.25 o 6 8 1 211.91 233.03 40.53 o 7 8 1 156.04 223.66 52.04 o 8 8 1 8.86 112.98 26.97 o -7 9 1 38.00 116.20 26.36 o -6 9 1 195.32 285.14 48.40 o -5 9 1 9.46 69.33 26.11 o -4 9 1 174.18 153.40 34.53 o -3 9 1 89.00 91.75 26.23 o -2 9 1 26.39 43.41 24.16 o -1 9 1 9.51 31.82 20.77 o 0 9 1 377.10 344.35 57.98 o 1 9 1 78.37 76.27 30.05 o 2 9 1 92.39 114.04 36.58 o 3 9 1 33.95 57.91 26.90 o 4 9 1 391.14 440.86 64.07 o 5 9 1 289.86 365.65 86.24 o 6 9 1 335.73 415.79 91.83 o 7 9 1 19.85 109.99 46.02 o -5 10 1 45.54 125.25 36.75 o -4 10 1 8.08 40.91 22.19 o -3 10 1 219.14 212.32 45.07 o -2 10 1 22.41 41.80 26.51 o -1 10 1 710.84 650.98 81.46 o 0 10 1 0.12 22.02 22.04 o 1 10 1 310.72 252.23 54.15 o 2 10 1 4.04 15.27 22.96 o 3 10 1 42.05 42.48 27.22 o 4 10 1 71.78 87.71 26.24 o 5 10 1 196.83 359.67 76.07 o -1 11 1 6.77 12.12 22.15 o 0 11 1 206.04 200.13 50.94 o -12 0 2 276.68 213.93 70.74 o -10 0 2 106.64 162.43 53.89 o -8 0 2 5.35 24.11 28.26 o -6 0 2 1423.75 1440.42 76.46 o -4 0 2 6947.97 7447.32 91.58 o -2 0 2 2067.47 2328.30 70.07 o 0 0 2 6397.56 7330.30 116.69 o 2 0 2 31.93 52.83 18.09 o 4 0 2 298.39 323.35 36.64 o 6 0 2 2362.05 2254.01 106.94 o 8 0 2 3.18 28.84 17.77 o 10 0 2 166.19 221.65 67.04 o 12 0 2 50.53 19.59 30.58 o -12 1 2 4.99 16.47 34.15 o -11 1 2 186.14 194.68 45.26 o -10 1 2 97.93 113.64 32.59 o -9 1 2 77.28 67.19 50.51 o -8 1 2 4.21 39.05 20.10 o -7 1 2 2533.40 2303.90 360.72 o -6 1 2 324.79 311.23 18.12 o -5 1 2 2654.46 2681.87 44.29 o -4 1 2 968.62 977.74 30.66 o -3 1 2 11144.76 11988.07 247.98 o -2 1 2 624.45 673.62 19.24 o -1 1 2 1516.54 1618.93 23.13 o 0 1 2 95.28 92.01 8.11 o 1 1 2 948.46 903.66 38.50 o 2 1 2 346.93 381.91 48.27 o 3 1 2 355.75 366.07 25.86 o 4 1 2 46.78 86.71 18.56 o 5 1 2 745.57 746.95 74.61 o 6 1 2 93.23 102.28 19.90 o 7 1 2 1086.72 1078.34 49.30 o 8 1 2 468.15 490.94 65.77 o 9 1 2 135.54 150.22 36.47 o 10 1 2 1.32 26.59 21.28 o 11 1 2 236.60 244.84 52.72 o 12 1 2 39.54 73.16 32.02 o -12 2 2 50.96 146.98 54.91 o -11 2 2 19.29 22.13 33.09 o -10 2 2 177.36 193.09 41.32 o -9 2 2 66.44 80.64 27.65 o -8 2 2 3305.68 3183.17 202.05 o -7 2 2 248.60 316.90 32.11 o -6 2 2 1601.92 1483.44 52.42 o -5 2 2 0.87 24.51 8.25 o -4 2 2 1423.20 1518.88 34.80 o -3 2 2 17.83 36.82 6.82 o -2 2 2 1506.16 1803.27 26.72 o -1 2 2 1882.83 2001.45 36.24 o 0 2 2 398.22 550.19 44.53 o 1 2 2 1475.95 1619.70 30.22 o 2 2 2 5247.09 5900.06 93.49 o 3 2 2 1724.27 1750.84 48.46 o 4 2 2 142.64 122.37 20.09 o 5 2 2 1769.79 1551.23 52.92 o 6 2 2 520.15 556.47 34.70 o 7 2 2 26.47 56.41 17.45 o 8 2 2 362.64 371.47 50.22 o 9 2 2 23.98 46.86 30.29 o 10 2 2 709.18 777.51 82.14 o 11 2 2 64.46 56.51 30.78 o -11 3 2 59.60 109.57 38.98 o -10 3 2 188.77 208.66 48.44 o -9 3 2 1244.48 1025.76 77.08 o -8 3 2 245.89 274.69 48.43 o -7 3 2 592.10 546.85 34.14 o -6 3 2 126.18 156.24 20.65 o -5 3 2 387.52 415.48 20.70 o -4 3 2 388.62 422.65 18.95 o -3 3 2 7.89 9.94 6.61 o -2 3 2 118.76 156.03 15.30 o -1 3 2 90.55 81.90 12.10 o 0 3 2 445.52 476.65 17.11 o 1 3 2 6877.62 6895.56 107.75 o 2 3 2 13.02 32.49 7.23 o 3 3 2 1037.43 1017.91 32.40 o 4 3 2 522.81 470.20 30.22 o 5 3 2 469.85 452.61 34.57 o 6 3 2 0.57 22.20 11.86 o 7 3 2 3.22 52.51 13.82 o 8 3 2 455.13 431.80 114.67 o 9 3 2 851.93 887.87 67.70 o 10 3 2 339.31 403.26 85.27 o 11 3 2 400.40 386.11 101.54 o -11 4 2 140.80 177.04 48.23 o -10 4 2 120.65 199.29 98.82 o -9 4 2 273.64 263.49 50.80 o -8 4 2 88.06 211.07 53.97 o -7 4 2 179.94 187.59 30.65 o -6 4 2 252.13 282.06 33.63 o -5 4 2 471.29 610.19 28.93 o -4 4 2 2850.47 2661.54 59.74 o -3 4 2 64.46 99.46 15.73 o -2 4 2 4028.65 4504.35 73.08 o -1 4 2 398.55 421.01 16.81 o 0 4 2 1562.41 1586.24 49.17 o 1 4 2 52.80 75.70 10.22 o 2 4 2 1159.53 955.30 31.59 o 3 4 2 862.11 900.51 29.14 o 4 4 2 679.77 625.40 30.41 o 5 4 2 557.93 560.53 30.91 o 6 4 2 493.02 506.33 32.31 o 7 4 2 233.85 249.23 32.82 o 8 4 2 734.63 614.22 59.80 o 9 4 2 576.13 557.57 56.15 o 10 4 2 124.54 151.43 45.38 o 11 4 2 6.30 65.98 28.16 o -10 5 2 68.29 77.36 42.99 o -9 5 2 36.74 66.43 34.64 o -8 5 2 11.33 75.69 26.14 o -7 5 2 1.94 54.37 19.80 o -6 5 2 456.25 447.70 44.79 o -5 5 2 806.64 743.86 40.17 o -4 5 2 63.18 110.54 18.92 o -3 5 2 6065.71 5866.05 123.11 o -2 5 2 156.97 189.43 22.17 o -1 5 2 3804.29 3891.57 71.03 o 0 5 2 2.67 34.34 9.33 o 1 5 2 1238.35 1145.44 49.97 o 2 5 2 192.32 210.80 18.00 o 3 5 2 5.61 14.04 7.95 o 4 5 2 5.77 14.10 9.98 o 5 5 2 1700.80 1661.43 53.86 o 6 5 2 49.93 77.10 18.50 o 7 5 2 708.46 735.17 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