#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211897.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_2211897_Fobs loop_ _publ_author_name 'Deng, Gui-Ru' 'Zhang, Yan-Hong' 'Yang, Guang-Ming' _publ_section_title ; (7,12-Diphenyl-5,6:13,14-dibenzo-8,11-diazonia-1,4-diazacyclopentadeca-7,12-diene-2,3-dione)nickel(II) ; _journal_coeditor_code NG2132 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m29 _journal_page_last m30 _journal_volume 63 _journal_year 2007 _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 118.561 _cell_angle_gamma 90.000 _cell_length_a 15.8169 _cell_length_b 10.3633 _cell_length_c 16.3210 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file ng2132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _R60419B' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.59 _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 3 0 0 11982.50 10737.63 114.04 o 4 0 0 6036.94 6061.20 68.40 o 5 0 0 3722.03 3573.93 45.20 o 6 0 0 855.29 911.78 29.93 o 7 0 0 115.24 241.95 44.29 o 8 0 0 1178.73 1076.54 304.85 o 9 0 0 738.75 855.27 207.63 o 10 0 0 887.11 991.56 25.88 o 11 0 0 1774.57 1773.56 105.30 o 12 0 0 3073.05 3156.16 175.65 o 13 0 0 421.79 400.40 77.86 o 14 0 0 466.44 516.35 24.25 o 15 0 0 1085.15 1201.64 86.41 o 16 0 0 309.03 352.28 30.33 o 17 0 0 5.53 3.85 5.00 o 18 0 0 27.11 17.03 26.48 o 2 1 0 10682.82 10014.35 249.00 o 3 1 0 4385.02 4307.47 170.70 o 4 1 0 382.50 408.43 11.10 o 5 1 0 375.69 374.74 10.71 o 6 1 0 3672.61 3377.75 30.05 o 7 1 0 5276.30 5323.67 88.18 o 8 1 0 95.80 92.06 17.73 o 9 1 0 1287.65 1341.30 229.28 o 10 1 0 234.30 232.02 11.26 o 11 1 0 561.04 591.00 18.86 o 12 1 0 286.22 290.24 38.41 o 13 1 0 498.53 507.65 38.99 o 14 1 0 587.42 566.79 23.47 o 15 1 0 28.23 17.91 7.63 o 16 1 0 139.83 125.53 25.37 o 17 1 0 123.65 111.15 41.99 o 0 2 0 375.34 331.83 6.10 o 1 2 0 45.68 62.06 3.14 o 2 2 0 3528.87 3655.42 47.87 o 3 2 0 2116.15 2037.86 72.62 o 4 2 0 2244.79 2159.51 35.22 o 5 2 0 654.13 657.28 16.10 o 6 2 0 1530.58 1558.91 142.32 o 7 2 0 916.41 855.23 109.07 o 8 2 0 816.12 814.22 163.34 o 9 2 0 83.08 98.06 18.53 o 10 2 0 143.66 130.83 31.40 o 11 2 0 255.65 251.70 23.52 o 12 2 0 476.84 447.68 30.70 o 13 2 0 2.84 10.12 8.39 o 14 2 0 559.43 553.54 28.95 o 15 2 0 109.56 96.41 23.64 o 16 2 0 155.18 112.88 35.48 o 17 2 0 36.75 45.81 20.29 o 1 3 0 1116.86 1161.57 20.61 o 2 3 0 6303.19 5803.46 46.41 o 3 3 0 900.16 906.11 20.83 o 4 3 0 426.29 408.60 22.86 o 5 3 0 3360.14 3271.69 45.28 o 6 3 0 6874.42 6493.54 348.92 o 7 3 0 288.89 264.59 10.34 o 8 3 0 7.89 16.64 7.01 o 9 3 0 2628.99 2644.36 101.78 o 10 3 0 1207.50 1268.65 75.02 o 11 3 0 33.88 25.60 10.59 o 12 3 0 344.61 307.06 52.90 o 13 3 0 352.30 322.82 22.68 o 14 3 0 893.14 991.04 32.44 o 15 3 0 19.20 7.96 13.20 o 16 3 0 264.28 287.84 19.22 o 17 3 0 324.70 341.42 25.75 o 0 4 0 7138.03 6689.78 40.90 o 1 4 0 1.03 1.54 0.89 o 2 4 0 3748.41 4016.53 84.36 o 3 4 0 2450.48 2525.42 41.06 o 4 4 0 2812.72 3010.37 41.85 o 5 4 0 41.61 48.26 11.78 o 6 4 0 0.24 2.25 7.68 o 7 4 0 1546.72 1449.92 290.40 o 8 4 0 119.29 117.71 9.45 o 9 4 0 43.93 41.11 11.34 o 10 4 0 195.97 214.78 26.25 o 11 4 0 48.66 53.02 11.34 o 12 4 0 34.15 37.83 7.32 o 13 4 0 4.05 9.37 12.81 o 14 4 0 3.03 5.02 4.38 o 15 4 0 268.34 254.36 22.30 o 16 4 0 3.39 3.85 6.64 o 17 4 0 11.42 -3.09 9.21 o 1 5 0 27.85 17.70 1.59 o 2 5 0 5114.26 5026.13 52.81 o 3 5 0 7828.05 7870.40 99.93 o 4 5 0 1061.31 1152.79 86.16 o 5 5 0 2829.84 2963.46 60.25 o 6 5 0 955.86 906.93 155.27 o 7 5 0 1005.08 965.05 164.99 o 8 5 0 270.66 280.67 13.09 o 9 5 0 225.56 196.90 20.25 o 10 5 0 59.60 73.05 9.48 o 11 5 0 436.54 452.62 67.50 o 12 5 0 251.61 207.83 25.83 o 13 5 0 388.79 402.14 15.55 o 14 5 0 630.13 584.94 29.52 o 15 5 0 6.83 14.98 12.18 o 16 5 0 16.40 28.44 14.25 o 0 6 0 745.30 571.31 13.86 o 1 6 0 2167.12 2361.74 34.86 o 2 6 0 44.46 38.85 5.56 o 3 6 0 2880.95 2964.74 34.10 o 4 6 0 2977.06 2916.93 82.03 o 5 6 0 2053.74 2160.85 74.66 o 6 6 0 18.39 27.40 5.71 o 7 6 0 4243.26 4292.73 171.33 o 8 6 0 584.42 547.62 40.96 o 9 6 0 455.56 464.45 18.79 o 10 6 0 1.76 6.23 6.06 o 11 6 0 564.67 603.64 24.92 o 12 6 0 1287.92 1374.91 51.97 o 13 6 0 8.97 10.99 17.30 o 14 6 0 118.14 94.12 22.85 o 15 6 0 457.32 465.30 59.57 o 16 6 0 158.31 141.63 20.83 o 1 7 0 150.82 148.29 6.30 o 2 7 0 8.46 12.11 12.53 o 3 7 0 37.42 29.53 3.91 o 4 7 0 227.63 232.73 8.68 o 5 7 0 59.45 56.44 8.42 o 6 7 0 219.01 237.76 8.24 o 7 7 0 870.76 806.78 48.40 o 8 7 0 2.95 7.19 4.64 o 9 7 0 160.84 140.93 20.44 o 10 7 0 99.49 95.47 18.83 o 11 7 0 2.42 6.09 4.20 o 12 7 0 24.56 19.75 5.89 o 13 7 0 0.89 9.64 7.33 o 14 7 0 158.03 157.93 23.04 o 15 7 0 36.82 26.85 9.37 o 0 8 0 2294.22 2314.97 132.24 o 1 8 0 2045.72 2111.16 86.58 o 2 8 0 464.43 494.94 21.36 o 3 8 0 375.72 381.81 4863.84 o 4 8 0 782.43 801.43 272.72 o 5 8 0 206.38 211.60 29.37 o 6 8 0 51.77 57.00 102.79 o 7 8 0 32.39 29.13 6.45 o 8 8 0 306.75 322.66 11.89 o 9 8 0 326.61 333.01 18.38 o 10 8 0 1.85 2.80 4.81 o 11 8 0 121.41 99.44 19.90 o 12 8 0 164.59 169.53 20.43 o 13 8 0 3.70 15.94 14.65 o 14 8 0 5.88 18.43 7.00 o 1 9 0 166.58 185.85 15.33 o 2 9 0 854.04 845.14 17.42 o 3 9 0 638.84 678.55 53.32 o 4 9 0 246.89 208.72 40.28 o 5 9 0 5.18 16.94 324.11 o 6 9 0 478.04 438.67 15.36 o 7 9 0 285.46 274.46 14.71 o 8 9 0 299.06 256.16 27.33 o 9 9 0 562.30 570.36 29.15 o 10 9 0 515.23 564.17 30.21 o 11 9 0 58.90 41.21 15.53 o 12 9 0 50.36 39.49 10.05 o 13 9 0 362.23 378.28 36.15 o 0 10 0 330.68 365.26 29.54 o 1 10 0 0.37 6.03 3.86 o 2 10 0 161.42 163.46 21.40 o 3 10 0 117.69 90.33 18.22 o 4 10 0 0.02 4.18 3.23 o 5 10 0 13.06 10.83 4.44 o 6 10 0 38.82 35.27 11.15 o 7 10 0 277.91 256.08 20.38 o 8 10 0 20.41 17.21 10.19 o 9 10 0 45.58 28.52 6.24 o 10 10 0 3.93 3.45 11.46 o 11 10 0 5.64 -4.00 9.06 o 12 10 0 7.45 11.41 7.98 o 1 11 0 254.67 251.14 16.94 o 2 11 0 1191.86 1259.03 46.31 o 3 11 0 479.56 515.82 25.17 o 4 11 0 98.66 87.77 19.12 o 5 11 0 463.85 453.80 28.96 o 6 11 0 164.52 223.06 19.54 o 7 11 0 350.39 363.95 25.58 o 8 11 0 14.05 15.05 7.08 o 9 11 0 385.84 451.52 17.48 o 10 11 0 328.92 281.53 45.60 o 0 12 0 77.08 72.35 28.22 o 1 12 0 52.42 40.73 13.76 o 2 12 0 14.45 12.16 7.13 o 3 12 0 98.85 107.41 16.28 o 4 12 0 650.75 653.42 31.66 o 5 12 0 135.08 124.63 24.27 o 6 12 0 0.39 7.76 6.25 o 7 12 0 16.57 5.94 3.82 o 8 12 0 475.83 467.30 43.79 o -18 1 1 134.73 105.30 35.43 o -17 1 1 229.13 231.59 30.99 o -16 1 1 488.85 477.95 30.16 o -15 1 1 21.61 20.07 6.15 o -14 1 1 118.13 120.74 33.38 o -13 1 1 1623.60 1537.13 112.24 o -12 1 1 2201.52 2416.68 86.53 o -11 1 1 40.36 45.34 10.21 o -10 1 1 2987.85 2946.10 103.08 o -9 1 1 7437.03 7346.08 98.11 o -8 1 1 1522.04 1405.91 128.87 o -7 1 1 754.39 864.72 110.12 o -6 1 1 1727.11 1646.82 29.53 o -5 1 1 3231.10 3358.01 114.13 o -4 1 1 3681.28 3562.10 55.13 o -3 1 1 1334.84 1303.72 17.25 o -2 1 1 2277.32 2061.19 23.96 o 1 1 1 4086.19 3979.91 59.67 o 2 1 1 66.24 62.65 3.14 o 3 1 1 4531.87 4410.14 113.07 o 4 1 1 123.52 128.22 7.22 o 5 1 1 3937.52 4165.43 108.40 o 6 1 1 2187.89 1926.92 175.89 o 7 1 1 28.72 105.33 15.68 o 8 1 1 115.21 127.50 16.11 o 9 1 1 2341.46 2351.55 83.07 o 10 1 1 4194.71 4457.23 202.40 o 11 1 1 1365.88 1435.62 22.98 o 12 1 1 32.63 32.34 7.52 o 13 1 1 486.74 504.89 16.27 o 14 1 1 160.10 171.54 27.59 o 15 1 1 225.08 249.47 21.71 o 16 1 1 9.96 10.48 5.16 o 17 1 1 278.47 319.11 43.76 o -18 2 1 302.60 293.47 41.26 o -17 2 1 8.41 7.19 8.40 o -16 2 1 194.01 201.12 15.07 o -15 2 1 115.79 123.90 23.74 o -14 2 1 6.81 12.28 12.12 o -13 2 1 300.17 287.42 41.65 o -12 2 1 147.68 165.82 10.59 o -11 2 1 1682.90 1680.00 70.19 o -10 2 1 1186.10 1163.95 22.16 o -9 2 1 2.65 1.12 6.04 o -8 2 1 2236.49 2323.50 45.89 o -7 2 1 504.42 377.79 48.81 o -6 2 1 4330.14 4068.78 103.03 o -5 2 1 573.80 654.83 12.78 o -4 2 1 3668.83 3583.48 55.65 o -3 2 1 3572.07 3557.65 49.27 o -2 2 1 4.34 3.49 1.53 o -1 2 1 2210.15 1958.60 22.93 o 0 2 1 100.70 99.55 1.54 o 1 2 1 726.32 699.15 12.19 o 2 2 1 2107.63 2134.77 60.10 o 3 2 1 4.51 8.16 4.38 o 4 2 1 7098.85 6671.17 88.04 o 5 2 1 4414.96 4516.48 220.94 o 6 2 1 26.05 16.43 6.97 o 7 2 1 382.62 331.93 9.29 o 8 2 1 4639.75 4537.66 155.36 o 9 2 1 1552.74 1491.96 60.57 o 10 2 1 1.19 3.34 7.20 o 11 2 1 1091.19 1105.95 47.45 o 12 2 1 852.97 912.74 68.77 o 13 2 1 197.58 224.61 18.31 o 14 2 1 530.10 454.44 20.69 o 15 2 1 337.53 338.12 19.92 o 16 2 1 535.55 564.57 52.28 o 17 2 1 111.78 83.42 27.05 o -18 3 1 22.65 31.92 9.61 o -17 3 1 10.72 8.82 11.73 o -16 3 1 3.42 8.27 12.31 o -15 3 1 104.00 110.51 23.15 o -14 3 1 22.82 27.03 8.05 o -13 3 1 226.43 209.82 18.66 o -12 3 1 1936.59 1901.51 79.95 o -11 3 1 1711.34 1695.53 51.18 o -10 3 1 1005.00 1035.28 81.42 o -9 3 1 49.40 60.21 13.23 o -8 3 1 14.10 19.97 5.11 o -7 3 1 1.33 3.45 5.33 o -6 3 1 400.58 449.61 57.54 o -5 3 1 856.65 922.31 20.01 o -4 3 1 877.93 859.64 16.93 o -3 3 1 1351.75 1308.46 24.45 o -2 3 1 36.35 36.96 2.78 o -1 3 1 2329.70 2245.04 31.07 o 0 3 1 192.09 150.94 3.25 o 1 3 1 16.36 14.63 2.79 o 2 3 1 699.44 727.82 13.16 o 3 3 1 38.34 48.72 10.35 o 4 3 1 0.48 6.61 3.41 o 5 3 1 1251.89 1404.44 128.49 o 6 3 1 905.94 932.47 19.64 o 7 3 1 4.26 3.88 4.33 o 8 3 1 12.61 8.96 6.75 o 9 3 1 149.46 153.66 23.72 o 10 3 1 95.16 94.10 28.18 o 11 3 1 196.97 171.94 35.12 o 12 3 1 283.28 253.26 35.71 o 13 3 1 59.68 39.93 11.68 o 14 3 1 6.21 9.77 6.84 o 15 3 1 14.85 4.13 7.16 o 16 3 1 99.89 103.96 25.18 o 17 3 1 15.42 19.43 12.28 o -17 4 1 19.59 18.73 10.64 o -16 4 1 175.57 182.83 15.41 o -15 4 1 738.68 737.09 61.48 o -14 4 1 631.99 672.89 36.03 o -13 4 1 0.30 13.21 9.09 o -12 4 1 141.97 140.71 21.08 o -11 4 1 1600.37 1511.93 64.56 o -10 4 1 2507.94 2446.39 102.35 o -9 4 1 0.88 1.31 9.27 o -8 4 1 3881.12 3927.18 136.66 o -7 4 1 2509.65 2289.32 37.20 o -6 4 1 3209.02 3358.65 73.61 o -5 4 1 1561.69 1678.56 153.27 o -4 4 1 5426.30 5226.25 64.86 o -3 4 1 967.41 822.07 18.98 o -2 4 1 238.48 217.99 3.86 o -1 4 1 1019.63 1014.40 17.52 o 0 4 1 22.30 58.80 1.83 o 1 4 1 2517.96 2216.07 46.23 o 2 4 1 187.75 151.68 3.92 o 3 4 1 8100.25 8181.77 190.42 o 4 4 1 10114.63 10602.24 304.24 o 5 4 1 2604.62 2628.79 239.63 o 6 4 1 73.75 48.19 11.38 o 7 4 1 2054.71 2206.22 76.74 o 8 4 1 5187.35 5306.75 262.93 o 9 4 1 2289.61 2105.90 90.36 o 10 4 1 460.16 401.18 23.59 o 11 4 1 711.67 703.59 55.07 o 12 4 1 963.13 1009.96 42.63 o 13 4 1 1011.52 982.28 32.70 o 14 4 1 11.55 20.95 10.50 o 15 4 1 144.08 131.14 35.92 o 16 4 1 136.39 116.53 23.14 o -17 5 1 7.20 10.39 6.11 o -16 5 1 137.82 129.36 25.49 o -15 5 1 3.65 18.25 8.86 o -14 5 1 320.91 317.41 24.00 o -13 5 1 306.46 316.60 20.84 o -12 5 1 875.52 878.78 40.52 o -11 5 1 715.71 661.61 56.96 o -10 5 1 3677.32 3768.23 35.51 o -9 5 1 1341.51 1267.12 54.29 o -8 5 1 240.89 222.40 10.94 o -7 5 1 215.48 287.05 11.85 o -6 5 1 2903.15 2963.19 44.00 o -5 5 1 1920.49 1984.11 60.33 o -4 5 1 4071.55 4363.03 209.85 o -3 5 1 1163.59 1505.46 97.18 o -2 5 1 1392.74 1283.05 95.55 o -1 5 1 299.11 243.14 25.42 o 0 5 1 950.81 958.33 61.80 o 1 5 1 727.22 762.44 68.42 o 2 5 1 4701.67 4446.80 76.88 o 3 5 1 6850.81 7086.11 154.67 o 4 5 1 730.38 856.89 140.38 o 5 5 1 2470.25 2684.01 31.98 o 6 5 1 5303.92 5606.63 156.18 o 7 5 1 76.61 82.88 12.64 o 8 5 1 149.03 133.28 13.94 o 9 5 1 74.44 75.37 29.42 o 10 5 1 130.77 161.85 20.69 o 11 5 1 34.70 30.69 14.85 o 12 5 1 109.63 77.83 20.93 o 13 5 1 5.89 6.68 5.75 o 14 5 1 338.29 362.79 33.46 o 15 5 1 73.65 77.61 16.90 o 16 5 1 21.59 18.40 9.41 o -16 6 1 55.40 42.38 13.10 o -15 6 1 304.11 283.07 40.20 o -14 6 1 115.45 103.59 34.92 o -13 6 1 21.85 17.48 9.93 o -12 6 1 165.60 196.32 16.01 o -11 6 1 159.63 193.52 16.56 o -10 6 1 2.01 7.51 5.07 o -9 6 1 229.46 219.11 13.83 o -8 6 1 472.37 497.25 18.08 o -7 6 1 769.82 796.21 19.05 o -6 6 1 594.98 608.81 54.92 o -5 6 1 184.70 205.80 10.54 o -4 6 1 846.10 834.95 136.14 o -3 6 1 761.85 820.23 116.04 o -2 6 1 92.57 79.42 5.87 o -1 6 1 135.14 133.67 10.00 o 0 6 1 1.52 7.86 3.15 o 1 6 1 791.99 777.85 101.04 o 2 6 1 0.44 3.51 2.78 o 3 6 1 3.98 6.81 35.02 o 4 6 1 1096.22 1128.73 148.21 o 5 6 1 295.65 321.53 9.65 o 6 6 1 19.64 15.61 5.34 o 7 6 1 411.65 361.40 10.81 o 8 6 1 322.12 316.80 22.35 o 9 6 1 832.98 845.51 50.85 o 10 6 1 886.73 850.81 50.85 o 11 6 1 180.25 180.43 19.11 o 12 6 1 1.06 2.41 5.31 o 13 6 1 305.72 296.01 13.32 o 14 6 1 38.66 25.03 7.66 o 15 6 1 8.11 18.20 8.91 o -15 7 1 6.16 12.92 8.88 o -14 7 1 402.05 410.55 42.50 o -13 7 1 1611.13 1753.84 74.76 o -12 7 1 331.00 337.13 19.97 o -11 7 1 6.45 11.46 7.20 o -10 7 1 379.05 421.90 16.36 o -9 7 1 241.12 278.15 46.61 o -8 7 1 1950.86 2014.60 82.61 o -7 7 1 41.55 42.57 11.92 o -6 7 1 2420.69 2490.32 81.89 o -5 7 1 1083.69 1134.73 35.67 o -4 7 1 1057.93 989.58 27.73 o -3 7 1 236.66 222.19 7.18 o -2 7 1 2101.99 2134.47 74.96 o -1 7 1 1710.42 1619.52 46.14 o 0 7 1 961.11 912.23 155.89 o 1 7 1 114.84 95.91 17.77 o 2 7 1 3839.50 3624.88 181.88 o 3 7 1 351.69 283.19 15.33 o 4 7 1 11.99 15.01 255.78 o 5 7 1 798.59 747.19 90.81 o 6 7 1 2816.29 3116.94 62.12 o 7 7 1 817.31 825.39 76.89 o 8 7 1 4.85 9.66 97.93 o 9 7 1 390.77 414.75 22.34 o 10 7 1 1219.67 1197.27 30.61 o 11 7 1 1027.97 1025.50 37.61 o 12 7 1 44.55 27.62 12.38 o 13 7 1 192.96 164.81 18.01 o 14 7 1 154.29 165.03 24.17 o -14 8 1 35.81 22.60 7.80 o -13 8 1 4.14 1.76 5.00 o -12 8 1 335.33 340.17 26.03 o -11 8 1 214.46 206.49 13.91 o -10 8 1 319.24 314.85 19.15 o -9 8 1 2.09 5.62 4.46 o -8 8 1 51.87 41.72 7.83 o -7 8 1 16.01 16.07 5.56 o -6 8 1 957.68 953.20 21.35 o -5 8 1 68.60 63.31 23.68 o -4 8 1 1068.12 1110.17 25.39 o -3 8 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