#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203111.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_2203111_Fobs loop_ _publ_author_name 'You, Zhong-Lu' 'Xiong, Zhong-Duo' 'Liu, Wei-Sheng' 'Tan, Min-Yu' 'Zhu, Hai-Liang' _publ_section_title ; trans-Diazidobis{2-[(3-cyclohexylaminopropylimino)methyl]phenolato}nickel(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m79 _journal_page_last m81 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.291 _cell_angle_beta 93.077 _cell_angle_gamma 92.768 _cell_length_a 7.9113 _cell_length_b 9.8401 _cell_length_c 21.2920 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file su6050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030716b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.80 _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' 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 19.99 19.31 4.58 o 2 0 0 5310.28 5366.68 75.87 o 3 0 0 777.36 707.34 32.59 o 4 0 0 54.03 57.49 13.94 o 5 0 0 16.80 3.29 11.03 o 6 0 0 2158.15 2119.05 81.00 o 7 0 0 185.23 197.48 20.21 o 8 0 0 138.14 156.39 30.45 o 9 0 0 3.77 10.78 23.72 o -8 1 0 70.73 89.89 24.38 o -7 1 0 70.12 67.58 23.09 o -6 1 0 2051.35 2108.06 75.70 o -5 1 0 21.85 15.78 13.11 o -4 1 0 26.03 48.44 12.90 o -3 1 0 262.00 241.24 18.07 o -2 1 0 309.93 295.75 15.22 o -1 1 0 1307.63 1138.64 27.19 o 1 1 0 1302.10 1095.93 19.75 o 2 1 0 2612.38 2466.85 92.95 o 3 1 0 694.98 652.63 33.70 o 4 1 0 194.68 202.85 22.68 o 5 1 0 159.53 152.71 23.75 o 6 1 0 1668.69 1780.34 50.34 o 7 1 0 77.07 71.47 22.82 o 8 1 0 103.55 103.99 26.49 o 9 1 0 1.15 14.15 23.51 o -9 2 0 0.35 7.63 20.94 o -7 2 0 47.67 52.33 21.78 o -6 2 0 2009.15 2195.68 55.01 o -5 2 0 1983.35 2142.81 48.41 o -4 2 0 107.89 94.23 11.16 o -3 2 0 195.75 231.70 12.34 o -2 2 0 4483.61 4657.12 78.82 o -1 2 0 3045.96 3105.49 58.22 o 0 2 0 4091.85 4277.79 41.80 o 1 2 0 8909.70 9248.53 75.91 o 2 2 0 1116.25 1210.21 24.25 o 3 2 0 3.37 -1.49 4.71 o 4 2 0 1761.03 1758.85 47.66 o 5 2 0 340.00 344.68 20.00 o 6 2 0 815.73 837.17 56.07 o 7 2 0 55.07 47.71 21.57 o 8 2 0 63.67 44.73 21.81 o 9 2 0 1.17 -8.70 21.50 o -8 3 0 9.13 -0.59 22.40 o -7 3 0 2.66 11.20 19.14 o -6 3 0 868.97 873.40 53.75 o -5 3 0 857.60 877.32 50.04 o -4 3 0 1232.89 1230.26 23.33 o -3 3 0 62.54 57.31 7.16 o -2 3 0 385.16 360.55 25.87 o -1 3 0 1367.26 1483.99 42.34 o 0 3 0 1043.90 1117.78 46.48 o 1 3 0 6814.79 7507.39 75.01 o 2 3 0 151.81 124.67 11.89 o 3 3 0 136.04 123.21 7.93 o 4 3 0 573.62 548.12 17.48 o 5 3 0 9.73 3.95 14.18 o 6 3 0 433.92 426.40 42.79 o 7 3 0 0.75 -8.74 16.05 o 8 3 0 34.49 38.28 22.33 o -8 4 0 172.48 204.83 37.07 o -7 4 0 17.79 21.50 20.11 o -6 4 0 1206.46 1180.70 65.68 o -5 4 0 146.68 169.74 27.22 o -4 4 0 272.93 298.49 31.66 o -3 4 0 0.00 6.21 13.45 o -2 4 0 63.49 32.87 15.22 o -1 4 0 4500.90 5220.51 52.68 o 0 4 0 1554.71 1518.70 32.04 o 1 4 0 1464.93 1515.41 36.07 o 2 4 0 617.25 600.49 25.05 o 3 4 0 2.63 1.37 7.89 o 4 4 0 842.45 861.11 47.68 o 5 4 0 26.25 7.81 10.65 o 6 4 0 185.58 138.77 27.01 o 7 4 0 25.31 19.31 19.94 o 8 4 0 69.86 56.04 24.62 o -8 5 0 114.63 149.42 33.39 o -7 5 0 8.10 -0.42 22.33 o -6 5 0 48.06 52.98 25.24 o -5 5 0 263.88 255.35 33.43 o -4 5 0 1255.86 1194.60 62.28 o -3 5 0 303.90 280.91 31.42 o -2 5 0 1347.16 1356.78 59.33 o -1 5 0 98.18 115.41 15.40 o 0 5 0 343.23 321.28 17.56 o 1 5 0 286.55 267.05 18.05 o 2 5 0 140.61 110.57 13.66 o 3 5 0 196.04 199.71 18.38 o 4 5 0 1847.95 1830.36 53.63 o 5 5 0 147.41 139.61 32.23 o 6 5 0 3.61 12.23 12.55 o 7 5 0 1.05 -13.66 17.93 o 8 5 0 93.33 113.84 31.97 o -8 6 0 16.64 3.36 22.02 o -6 6 0 103.37 126.39 29.20 o -5 6 0 105.65 89.81 24.41 o -4 6 0 1243.50 1263.75 69.35 o -3 6 0 39.84 29.51 18.66 o -2 6 0 368.19 316.27 34.68 o -1 6 0 846.59 825.26 47.05 o 0 6 0 312.97 309.78 32.20 o 1 6 0 701.54 712.55 29.98 o 2 6 0 792.76 802.36 33.94 o 3 6 0 165.89 159.72 17.74 o 4 6 0 330.03 325.66 25.44 o 5 6 0 172.30 141.94 19.78 o 6 6 0 268.99 303.31 27.92 o 7 6 0 0.51 -7.25 19.73 o -7 7 0 2.72 39.67 26.94 o -6 7 0 79.65 82.98 28.19 o -5 7 0 39.75 25.76 21.67 o -4 7 0 486.30 461.43 47.85 o -3 7 0 106.72 96.92 27.22 o -2 7 0 402.93 355.70 38.94 o -1 7 0 129.29 148.51 27.50 o 0 7 0 381.35 364.46 21.59 o 1 7 0 20.86 24.54 10.78 o 2 7 0 863.70 868.23 37.72 o 3 7 0 45.84 40.26 12.96 o 4 7 0 109.48 115.58 31.59 o 5 7 0 4.53 15.77 13.60 o 6 7 0 168.72 151.28 23.59 o 7 7 0 1.78 -2.08 20.56 o -7 8 0 1.69 14.60 26.98 o -6 8 0 306.74 416.45 52.88 o -5 8 0 30.79 0.17 22.40 o -4 8 0 347.00 380.56 46.64 o -3 8 0 52.28 58.43 25.59 o -2 8 0 154.57 169.01 32.63 o -1 8 0 36.83 17.37 21.26 o 0 8 0 677.33 651.69 52.01 o 1 8 0 3.71 3.26 10.84 o 2 8 0 362.17 371.98 27.71 o 3 8 0 5.49 -3.81 11.72 o 4 8 0 225.67 224.50 24.85 o 5 8 0 23.53 25.18 15.83 o 6 8 0 93.72 116.64 22.55 o -6 9 0 16.33 26.63 27.15 o -5 9 0 0.09 10.47 25.45 o -4 9 0 345.33 327.20 46.64 o -3 9 0 8.18 9.05 21.05 o -2 9 0 220.12 205.00 35.51 o -1 9 0 0.70 11.89 21.46 o 0 9 0 333.88 347.27 43.69 o 1 9 0 0.10 -3.71 18.03 o 2 9 0 81.97 99.80 27.53 o 3 9 0 6.01 -1.71 13.65 o 4 9 0 108.19 81.96 19.01 o 5 9 0 0.08 18.36 17.41 o -5 10 0 3.09 -0.17 25.56 o -4 10 0 89.13 112.04 34.33 o -3 10 0 71.11 33.60 24.65 o -2 10 0 156.07 141.55 34.09 o -1 10 0 99.00 118.66 30.62 o 0 10 0 544.08 549.05 56.52 o 1 10 0 28.80 25.31 23.16 o 2 10 0 189.71 161.69 34.92 o 3 10 0 0.56 2.25 22.09 o 4 10 0 58.53 49.10 18.48 o -3 11 0 5.07 39.15 27.91 o -2 11 0 49.95 51.22 27.29 o -1 11 0 30.80 34.33 27.05 o 0 11 0 204.48 217.10 41.61 o 1 11 0 0.52 8.50 25.66 o 2 11 0 226.26 285.38 46.19 o -2 -11 1 38.93 21.53 25.69 o -1 -11 1 68.10 65.12 28.64 o 0 -11 1 5.69 5.51 21.74 o 1 -11 1 162.02 149.62 36.72 o 2 -11 1 36.61 46.19 26.87 o 3 -11 1 153.07 124.28 36.48 o -4 -10 1 13.55 12.83 16.66 o -3 -10 1 214.65 199.11 37.21 o -2 -10 1 23.97 36.51 23.30 o -1 -10 1 218.76 204.31 37.76 o 0 -10 1 4.21 8.08 21.98 o 1 -10 1 570.38 565.76 56.31 o 2 -10 1 8.05 6.17 20.18 o 3 -10 1 61.56 92.17 29.96 o 4 -10 1 61.65 62.14 31.24 o 5 -10 1 17.93 12.17 25.21 o -5 -9 1 51.17 39.10 28.16 o -4 -9 1 9.37 19.96 14.69 o -3 -9 1 56.75 71.59 17.28 o -2 -9 1 4.71 -0.45 18.45 o -1 -9 1 305.78 250.95 37.17 o 0 -9 1 21.07 27.60 17.93 o 1 -9 1 351.03 342.00 43.90 o 2 -9 1 128.81 83.74 27.15 o 3 -9 1 141.34 127.26 31.55 o 4 -9 1 12.75 20.67 21.98 o 5 -9 1 78.25 66.23 28.12 o 6 -9 1 14.20 -2.67 24.52 o -6 -8 1 22.50 34.98 17.79 o -5 -8 1 178.55 193.03 24.68 o -4 -8 1 1.41 -3.34 12.51 o -3 -8 1 513.74 518.63 33.52 o -2 -8 1 53.38 43.58 13.68 o -1 -8 1 269.06 262.91 21.65 o 0 -8 1 2.69 20.56 19.90 o 1 -8 1 163.85 190.19 32.53 o 2 -8 1 17.44 11.69 16.37 o 3 -8 1 547.95 512.99 48.61 o 4 -8 1 6.97 11.20 20.39 o 5 -8 1 440.12 465.93 51.81 o 6 -8 1 28.37 11.37 24.76 o 7 -8 1 13.31 20.98 25.69 o -7 -7 1 5.32 12.38 22.64 o -6 -7 1 0.76 15.02 18.55 o -5 -7 1 332.02 364.70 29.66 o -4 -7 1 89.23 88.76 17.11 o -3 -7 1 862.72 759.81 37.72 o -2 -7 1 22.85 13.74 10.25 o -1 -7 1 274.09 287.63 21.29 o 0 -7 1 0.74 3.16 8.62 o 1 -7 1 21.57 29.47 19.97 o 2 -7 1 1.61 -3.50 14.11 o 3 -7 1 989.75 1020.77 63.59 o 4 -7 1 33.03 43.83 23.48 o 5 -7 1 171.20 195.60 33.84 o 6 -7 1 12.35 11.86 22.57 o 7 -7 1 74.76 91.89 29.86 o -7 -6 1 189.38 257.67 40.60 o -6 -6 1 13.77 11.54 13.29 o -5 -6 1 21.85 25.07 13.19 o -4 -6 1 126.47 115.64 16.89 o -3 -6 1 631.74 659.07 35.47 o -2 -6 1 90.25 70.40 13.16 o -1 -6 1 681.77 597.32 38.85 o 0 -6 1 63.46 69.61 11.03 o 1 -6 1 559.33 437.86 31.12 o 2 -6 1 261.57 319.22 34.61 o 3 -6 1 702.22 687.41 49.14 o 4 -6 1 50.28 60.06 23.75 o 5 -6 1 131.36 88.84 25.56 o 6 -6 1 0.71 -12.41 18.03 o 7 -6 1 557.16 582.82 55.03 o -8 -5 1 35.64 39.15 25.28 o -7 -5 1 91.32 66.06 24.76 o -6 -5 1 50.07 47.19 21.67 o -5 -5 1 542.20 607.33 34.69 o -4 -5 1 319.21 344.16 24.47 o -3 -5 1 81.63 66.28 12.11 o -2 -5 1 580.98 640.76 34.28 o -1 -5 1 514.40 550.97 24.19 o 0 -5 1 52.74 59.90 9.46 o 1 -5 1 1126.86 1218.96 52.90 o 2 -5 1 318.36 282.64 30.17 o 3 -5 1 284.52 239.05 28.71 o 4 -5 1 326.83 324.46 34.36 o 5 -5 1 1168.64 1153.10 62.52 o 6 -5 1 48.20 15.22 19.11 o 7 -5 1 5.58 6.21 21.22 o -8 -4 1 19.52 30.86 22.16 o -7 -4 1 83.34 87.94 25.83 o -6 -4 1 112.01 101.95 25.66 o -5 -4 1 688.23 730.93 35.72 o -4 -4 1 690.77 700.52 34.61 o -3 -4 1 1676.10 1700.21 45.43 o -2 -4 1 694.86 675.31 31.59 o -1 -4 1 103.70 59.91 9.35 o 0 -4 1 307.50 282.33 14.56 o 1 -4 1 20.55 5.18 4.80 o 2 -4 1 1279.42 1334.48 52.53 o 3 -4 1 3172.67 3313.89 87.31 o 4 -4 1 71.19 62.87 18.69 o 5 -4 1 707.06 686.78 46.99 o 6 -4 1 1410.63 1565.94 74.21 o 7 -4 1 208.95 237.67 34.50 o -8 -3 1 0.20 -5.31 19.56 o -7 -3 1 372.26 311.07 39.53 o -6 -3 1 224.35 225.15 33.12 o -5 -3 1 429.85 410.56 38.63 o -4 -3 1 115.34 110.75 8.71 o -3 -3 1 2559.44 2681.86 31.33 o -2 -3 1 334.19 317.14 17.22 o -1 -3 1 107.65 116.79 10.63 o 0 -3 1 2006.28 2102.62 32.38 o 1 -3 1 1944.13 2078.83 55.90 o 2 -3 1 1107.64 1129.62 42.72 o 3 -3 1 1339.01 1386.07 26.00 o 4 -3 1 163.10 155.18 12.49 o 5 -3 1 383.63 362.65 20.63 o 6 -3 1 1.55 -17.44 17.44 o 7 -3 1 294.58 341.73 38.80 o 9 -3 1 67.65 84.12 28.75 o -9 -2 1 23.70 6.31 22.40 o -8 -2 1 29.94 30.83 22.40 o -7 -2 1 510.39 571.24 50.18 o -6 -2 1 7.17 4.13 15.95 o -5 -2 1 1032.16 1041.76 33.88 o -4 -2 1 759.72 797.81 44.66 o -3 -2 1 642.63 606.07 23.59 o -2 -2 1 56.95 53.31 4.50 o -1 -2 1 20349.25 20991.25 137.94 o 0 -2 1 147.23 146.81 7.91 o 1 -2 1 15511.17 16299.21 153.30 o 2 -2 1 359.99 355.23 11.45 o 3 -2 1 1484.41 1413.18 28.58 o 4 -2 1 4.64 7.27 7.51 o 5 -2 1 1270.32 1327.73 93.10 o 6 -2 1 6.49 6.72 11.32 o 7 -2 1 116.03 136.52 24.52 o 8 -2 1 7.25 0.97 18.20 o 9 -2 1 46.50 27.57 22.82 o -9 -1 1 58.52 75.77 28.33 o -8 -1 1 35.32 42.82 23.34 o -7 -1 1 208.56 189.15 30.24 o -6 -1 1 64.71 56.00 20.56 o -5 -1 1 2466.89 2515.18 84.33 o -4 -1 1 16.40 10.92 11.17 o -3 -1 1 180.20 300.46 23.65 o -2 -1 1 1389.47 1447.06 29.16 o -1 -1 1 7306.43 7960.89 61.76 o 0 -1 1 73.28 63.04 9.86 o 1 -1 1 8905.17 9308.84 67.10 o 2 -1 1 1553.66 1434.03 24.34 o 3 -1 1 107.29 153.16 15.05 o 4 -1 1 11.86 -0.31 9.99 o 5 -1 1 1305.82 1418.09 56.59 o 6 -1 1 63.01 52.95 18.55 o 7 -1 1 461.72 483.27 32.02 o 8 -1 1 136.54 114.32 19.35 o -9 0 1 102.55 89.77 28.36 o -8 0 1 0.16 -7.87 18.03 o -7 0 1 361.89 410.42 41.26 o -6 0 1 13.58 -3.36 14.46 o -5 0 1 272.46 277.85 27.60 o -4 0 1 362.75 509.76 32.49 o -3 0 1 3505.87 4019.78 78.64 o -2 0 1 100.08 122.68 12.52 o -1 0 1 11226.50 11421.80 105.10 o 1 0 1 6796.92 6781.23 371.46 o 2 0 1 2087.29 1971.82 44.35 o 3 0 1 3241.56 3551.84 73.69 o 4 0 1 777.51 867.75 41.61 o 5 0 1 465.69 412.33 32.73 o 6 0 1 64.10 61.45 12.75 o 7 0 1 520.33 547.09 50.99 o 8 0 1 21.86 19.97 18.66 o 9 0 1 99.53 126.70 31.76 o -8 1 1 86.55 71.71 25.73 o -7 1 1 392.15 394.29 39.01 o -6 1 1 191.82 199.35 27.67 o -5 1 1 1181.24 1224.74 52.57 o -4 1 1 5.40 32.94 11.27 o -3 1 1 101.57 94.59 12.73 o -2 1 1 770.69 745.07 23.34 o -1 1 1 3973.70 3884.81 36.10 o 0 1 1 17.92 28.08 10.96 o 1 1 1 2722.87 2567.58 39.58 o 2 1 1 59.04 49.57 5.26 o 3 1 1 28.07 30.39 7.61 o 4 1 1 306.73 295.96 17.45 o 5 1 1 514.27 553.42 25.92 o 6 1 1 61.63 41.51 11.80 o 7 1 1 425.21 376.64 40.64 o 8 1 1 9.54 3.57 18.20 o 9 1 1 142.80 119.49 31.97 o -8 2 1 22.27 49.83 23.51 o -7 2 1 1057.32 1124.35 64.11 o -6 2 1 160.18 157.67 17.87 o -5 2 1 877.66 905.03 32.63 o -4 2 1 1168.83 1381.21 34.63 o -3 2 1 8.59 10.32 4.71 o -2 2 1 1911.04 1934.76 27.88 o -1 2 1 646.63 695.87 14.77 o 0 2 1 19.68 24.13 8.93 o 1 2 1 1566.81 1661.13 29.59 o 2 2 1 119.77 158.86 7.76 o 3 2 1 11.46 19.17 5.57 o 4 2 1 664.23 618.76 23.25 o 5 2 1 2164.03 2237.59 49.70 o 6 2 1 34.70 24.27 16.33 o 7 2 1 339.27 286.87 37.24 o 8 2 1 37.38 52.19 23.34 o 9 2 1 5.19 11.20 21.08 o -8 3 1 35.15 40.15 22.19 o -7 3 1 256.98 242.83 34.50 o -6 3 1 35.08 20.63 19.66 o -5 3 1 1306.63 1286.02 41.29 o -4 3 1 254.31 254.37 11.35 o -3 3 1 1096.18 990.11 32.65 o -2 3 1 1039.77 1072.09 53.49 o -1 3 1 1776.61 1917.17 57.56 o 0 3 1 1025.16 1107.88 66.99 o 1 3 1 226.93 201.68 16.09 o 2 3 1 1389.81 1391.26 34.14 o 3 3 1 1012.76 984.80 20.33 o 4 3 1 81.06 59.96 10.30 o 5 3 1 390.74 379.18 37.45 o 6 3 1 83.04 62.94 21.43 o 7 3 1 313.57 351.50 42.55 o 8 3 1 4.80 12.07 20.01 o -8 4 1 0.00 11.62 23.23 o -7 4 1 523.49 516.21 48.20 o -6 4 1 28.59 35.06 20.67 o -5 4 1 262.38 251.12 32.07 o -4 4 1 0.02 1.91 15.05 o -3 4 1 925.04 797.41 17.57 o -2 4 1 522.47 570.93 36.27 o -1 4 1 713.66 630.35 31.24 o 0 4 1 476.04 507.62 19.84 o 1 4 1 1237.23 1197.95 32.36 o 2 4 1 75.87 82.10 11.62 o 3 4 1 285.15 229.60 17.89 o 4 4 1 44.68 43.64 11.45 o 5 4 1 1115.63 1180.00 43.82 o 6 4 1 0.30 -2.22 16.16 o 7 4 1 65.31 36.34 21.67 o 8 4 1 0.80 0.62 19.90 o -8 5 1 89.23 126.67 31.97 o -7 5 1 12.25 25.94 21.26 o -6 5 1 114.93 133.29 29.34 o -5 5 1 1245.24 1390.07 74.07 o -4 5 1 21.56 28.43 17.93 o -3 5 1 6.72 1.63 14.39 o -2 5 1 14.44 24.00 5.62 o -1 5 1 2737.84 2783.93 43.47 o 0 5 1 115.28 124.78 12.48 o 1 5 1 4868.81 5179.31 75.32 o 2 5 1 1.96 -3.33 8.94 o 3 5 1 130.00 109.39 14.45 o 4 5 1 8.12 8.91 9.75 o 5 5 1 192.10 189.61 20.18 o 6 5 1 0.95 6.58 13.23 o 7 5 1 147.17 147.65 32.39 o 8 5 1 0.02 -3.71 20.81 o -8 6 1 20.49 34.12 25.52 o -7 6 1 137.91 155.59 32.77 o -6 6 1 185.63 203.09 34.54 o -5 6 1 159.66 116.51 28.43 o -4 6 1 63.67 81.80 24.31 o -3 6 1 484.95 502.45 43.21 o -2 6 1 27.16 24.93 19.18 o -1 6 1 1603.15 1569.93 35.54 o 0 6 1 0.17 -5.80 8.15 o 1 6 1 649.07 621.18 28.30 o 2 6 1 38.48 25.62 11.32 o 3 6 1 376.50 424.53 27.14 o 4 6 1 43.31 29.45 12.43 o 5 6 1 200.84 188.96 21.96 o 6 6 1 14.11 14.91 14.78 o 7 6 1 221.59 245.19 41.37 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