#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181051 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/31/2213176.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_2213176_Fobs loop_ _publ_author_name 'Chen, Jia-Mei' 'Ruan, Wen-Juan' 'Gao, Feng' 'Zhang, Ying-Hui' 'Zhu, Zhi-Ang' _publ_section_title ; [N,N'-Bis(pyrrol-2-ylmethylene)cyclohexane-1,2-diaminato-\k^4^N]nickel(II) ; _journal_coeditor_code BT2334 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1546 _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 111.697 _cell_angle_gamma 90.000 _cell_length_a 21.3790 _cell_length_b 8.6247 _cell_length_c 17.4751 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7994 _cod_data_source_file bt2334Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.26 _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 3.58 -2.79 2.79 o 2 0 0 137116.09 130881.17 2733.34 o 3 0 0 71.97 71.50 9.20 o 4 0 0 6593.11 6840.34 157.77 o 5 0 0 116.08 152.32 17.70 o 6 0 0 49.72 128.17 17.93 o 7 0 0 25.40 -3.84 13.04 o 8 0 0 12004.49 13415.62 307.04 o 9 0 0 461.36 460.75 34.61 o 10 0 0 36.65 94.75 22.81 o 11 0 0 261.08 246.69 20.03 o 12 0 0 8960.77 8956.44 237.00 o 13 0 0 2.48 -12.63 17.34 o 14 0 0 11878.81 11155.33 189.74 o 15 0 0 19.14 13.28 17.09 o 16 0 0 309.53 317.76 28.49 o 17 0 0 42.94 17.46 31.89 o 18 0 0 1212.76 998.15 69.95 o 19 0 0 247.70 155.31 45.17 o 20 0 0 36.48 -36.78 36.78 o 21 0 0 91.37 91.38 44.58 o 22 0 0 470.65 490.15 68.47 o 23 0 0 44.70 134.55 55.06 o 24 0 0 337.55 291.31 68.35 o 1 1 0 953.38 1011.50 28.41 o 2 1 0 10.42 53.44 4.65 o 3 1 0 3135.77 3015.25 50.73 o 4 1 0 45.17 56.20 9.65 o 5 1 0 10380.92 10943.37 239.93 o 6 1 0 5.12 4.96 6.82 o 7 1 0 22127.41 21844.83 270.36 o 8 1 0 188.31 395.22 13.06 o 9 1 0 30323.05 31799.48 388.94 o 10 1 0 199.01 265.60 29.12 o 11 1 0 9661.37 9612.30 132.42 o 12 1 0 196.50 192.32 28.33 o 13 1 0 33.18 32.47 12.51 o 14 1 0 178.30 220.35 19.01 o 15 1 0 2206.69 2069.08 52.41 o 16 1 0 26.13 42.40 17.03 o 17 1 0 1643.82 1683.27 54.99 o 18 1 0 6.40 8.47 25.23 o 19 1 0 1021.05 974.96 50.22 o 20 1 0 1.07 40.36 30.82 o 21 1 0 1462.72 1425.35 65.94 o 22 1 0 7.36 -33.30 33.30 o 23 1 0 330.37 338.66 48.42 o 24 1 0 13.25 25.18 41.76 o 0 2 0 123589.14 116229.16 2205.40 o 1 2 0 87.16 79.78 5.14 o 2 2 0 86.31 87.72 5.18 o 3 2 0 370.30 893.99 15.86 o 4 2 0 2405.39 2018.28 29.06 o 5 2 0 478.30 382.62 11.91 o 6 2 0 2072.91 2045.58 43.46 o 7 2 0 0.30 18.66 7.09 o 8 2 0 2049.29 2193.67 36.09 o 9 2 0 698.57 1142.52 35.96 o 10 2 0 1254.59 1066.55 26.08 o 11 2 0 98.15 145.33 17.50 o 12 2 0 6582.01 6526.71 87.51 o 13 2 0 89.94 133.08 34.30 o 14 2 0 5571.58 5332.63 114.58 o 15 2 0 1.94 47.02 28.92 o 16 2 0 989.56 896.42 45.44 o 17 2 0 0.32 84.16 20.30 o 18 2 0 19.98 11.35 15.91 o 19 2 0 79.82 58.94 19.33 o 20 2 0 77.06 101.93 21.94 o 21 2 0 38.90 48.66 33.47 o 22 2 0 204.34 220.26 61.58 o 23 2 0 31.81 35.62 54.01 o 24 2 0 318.07 370.94 75.56 o 1 3 0 7622.51 7730.74 87.53 o 2 3 0 63.48 52.14 10.45 o 3 3 0 6757.94 6442.89 75.81 o 4 3 0 40.94 135.48 8.08 o 5 3 0 1895.08 1914.43 31.69 o 6 3 0 48.10 93.25 8.78 o 7 3 0 1165.77 1084.13 30.47 o 8 3 0 80.04 204.85 18.33 o 9 3 0 2037.76 1829.51 34.05 o 10 3 0 2.95 15.06 9.60 o 11 3 0 2767.81 3005.36 49.87 o 12 3 0 3.02 27.82 12.13 o 13 3 0 233.81 195.26 17.27 o 14 3 0 2.46 -13.42 13.42 o 15 3 0 326.54 297.64 26.71 o 16 3 0 7.99 22.60 18.18 o 17 3 0 117.32 118.94 27.95 o 18 3 0 31.99 120.45 22.17 o 19 3 0 3.55 -4.54 21.36 o 20 3 0 5.78 -6.79 23.17 o 21 3 0 149.39 127.45 36.13 o 22 3 0 5.14 -8.50 51.79 o 23 3 0 29.24 76.70 56.92 o 0 4 0 3965.06 4197.69 76.57 o 1 4 0 108.37 86.08 8.17 o 2 4 0 19.19 66.98 7.11 o 3 4 0 3.86 477.91 27.74 o 4 4 0 19.58 100.19 12.49 o 5 4 0 241.14 132.49 9.48 o 6 4 0 734.91 790.60 19.26 o 7 4 0 484.91 316.17 14.87 o 8 4 0 3142.91 3441.89 51.63 o 9 4 0 158.89 173.27 13.87 o 10 4 0 1846.46 1951.98 40.16 o 11 4 0 98.96 177.00 15.35 o 12 4 0 351.83 437.22 21.62 o 13 4 0 123.82 116.18 18.95 o 14 4 0 67.77 57.70 18.99 o 15 4 0 37.78 71.73 20.89 o 16 4 0 2.34 -19.19 19.19 o 17 4 0 19.35 37.92 22.14 o 18 4 0 161.77 129.09 37.25 o 19 4 0 21.89 -30.20 30.20 o 20 4 0 33.44 42.04 26.23 o 21 4 0 2.47 -31.34 31.34 o 22 4 0 0.73 -15.21 35.92 o 23 4 0 0.03 -27.00 55.29 o 1 5 0 127.93 102.16 9.74 o 2 5 0 248.05 317.39 13.10 o 3 5 0 122.81 276.52 26.69 o 4 5 0 0.84 30.00 14.85 o 5 5 0 2459.52 2405.02 60.77 o 6 5 0 2.18 47.81 14.44 o 7 5 0 3444.45 3282.96 63.72 o 8 5 0 19.46 24.96 14.29 o 9 5 0 531.12 394.45 30.01 o 10 5 0 38.11 46.45 16.28 o 11 5 0 1.15 4.66 16.76 o 12 5 0 51.42 74.55 19.93 o 13 5 0 72.63 86.04 21.33 o 14 5 0 11.27 10.36 18.85 o 15 5 0 106.98 43.31 22.66 o 16 5 0 115.64 147.52 26.04 o 17 5 0 5.17 27.65 23.64 o 18 5 0 4.98 -4.27 42.97 o 19 5 0 340.70 365.59 45.25 o 20 5 0 56.93 -6.49 33.50 o 21 5 0 214.16 251.63 72.82 o 22 5 0 2.15 38.29 60.64 o 0 6 0 2208.24 2058.16 86.45 o 1 6 0 7.49 20.70 16.33 o 2 6 0 2209.78 2227.59 48.40 o 3 6 0 59.80 47.30 14.80 o 4 6 0 1668.49 1597.76 42.33 o 5 6 0 38.80 42.70 16.24 o 6 6 0 275.29 351.78 24.60 o 7 6 0 129.61 57.64 18.44 o 8 6 0 374.75 379.54 27.44 o 9 6 0 80.38 12.21 26.69 o 10 6 0 1270.96 1236.32 47.99 o 11 6 0 452.88 443.52 31.65 o 12 6 0 2478.41 2407.00 61.32 o 13 6 0 78.26 117.64 23.75 o 14 6 0 1902.70 1896.60 57.50 o 15 6 0 71.62 69.87 31.24 o 16 6 0 560.91 428.33 62.58 o 17 6 0 2.87 -25.20 25.20 o 18 6 0 193.10 175.08 32.91 o 19 6 0 3.35 31.32 35.33 o 20 6 0 23.04 10.50 81.01 o 1 7 0 482.23 552.23 40.18 o 2 7 0 212.97 238.18 30.48 o 3 7 0 1792.99 1760.51 60.96 o 4 7 0 10.91 7.15 21.93 o 5 7 0 2590.64 2493.72 74.82 o 6 7 0 29.56 51.71 24.65 o 7 7 0 3178.67 2998.91 66.70 o 8 7 0 4.13 89.69 26.70 o 9 7 0 1556.05 1438.47 46.97 o 10 7 0 5.63 32.04 21.18 o 11 7 0 622.53 730.55 44.80 o 12 7 0 52.83 25.80 24.07 o 13 7 0 38.05 16.96 24.23 o 14 7 0 83.66 67.39 29.02 o 15 7 0 225.88 241.07 56.88 o 16 7 0 40.17 9.99 28.22 o 17 7 0 441.23 513.47 42.39 o 18 7 0 3.32 -30.84 35.28 o 0 8 0 6066.51 6019.55 191.34 o 1 8 0 17.99 36.59 27.47 o 2 8 0 4405.09 4533.50 144.51 o 3 8 0 29.52 50.56 28.18 o 4 8 0 1753.91 1730.59 66.02 o 5 8 0 1.31 -25.66 37.59 o 6 8 0 24.92 84.32 29.55 o 7 8 0 73.36 66.16 28.80 o 8 8 0 806.72 782.11 88.19 o 9 8 0 5.54 -12.07 28.93 o 10 8 0 1547.28 1422.37 62.32 o 11 8 0 195.87 174.24 36.37 o 12 8 0 1383.38 1525.00 69.53 o 13 8 0 0.09 -17.87 31.33 o 14 8 0 761.77 861.55 49.71 o 15 8 0 30.53 13.03 30.19 o 16 8 0 281.57 244.85 38.12 o 1 9 0 145.61 126.16 35.39 o 2 9 0 38.53 24.37 31.90 o 3 9 0 772.98 837.54 63.61 o 4 9 0 49.55 55.62 34.61 o 5 9 0 1549.25 1470.46 96.66 o 6 9 0 33.72 -11.12 29.94 o 7 9 0 1649.05 1553.90 68.48 o 8 9 0 39.78 33.00 34.77 o 9 9 0 823.65 785.02 58.11 o 10 9 0 1.20 -18.80 34.12 o 11 9 0 172.89 156.24 64.32 o 12 9 0 70.55 119.46 84.16 o 13 9 0 8.84 46.78 76.41 o 0 10 0 399.11 463.43 71.96 o 1 10 0 6.37 76.77 87.06 o 2 10 0 335.29 310.52 47.18 o 3 10 0 9.41 64.02 69.60 o 4 10 0 179.28 169.80 46.80 o 5 10 0 113.43 155.50 43.18 o 6 10 0 23.10 -10.44 38.39 o 7 10 0 27.48 -32.47 38.14 o 8 10 0 13.81 -17.74 36.75 o 9 10 0 27.70 54.86 83.57 o -25 1 1 12.40 -37.88 37.88 o -24 1 1 24.29 34.55 38.30 o -23 1 1 57.40 18.16 47.96 o -22 1 1 19.19 -1.96 36.26 o -21 1 1 59.93 57.33 31.31 o -20 1 1 0.11 -1.79 27.71 o -19 1 1 127.43 106.01 29.22 o -18 1 1 36.93 25.17 19.41 o -17 1 1 106.57 75.68 25.51 o -16 1 1 150.43 124.49 24.63 o -15 1 1 10.67 39.80 21.34 o -14 1 1 808.14 697.52 25.57 o -13 1 1 366.21 409.58 21.09 o -12 1 1 2708.88 2601.68 48.47 o -11 1 1 718.15 702.97 22.70 o -10 1 1 3107.65 2936.21 49.87 o -9 1 1 272.72 285.99 19.83 o -8 1 1 484.41 576.64 36.91 o -7 1 1 165.86 219.68 12.96 o -6 1 1 10.68 47.43 7.50 o -5 1 1 3421.10 2899.92 64.66 o -4 1 1 3767.64 3902.94 54.51 o -3 1 1 5947.50 6398.69 87.89 o -2 1 1 15031.76 14953.24 459.68 o -1 1 1 145.40 86.85 14.10 o 0 1 1 11720.83 12843.71 203.26 o 1 1 1 2621.51 2667.87 45.35 o 2 1 1 13251.68 13734.19 222.69 o 3 1 1 6456.45 6844.74 109.85 o 4 1 1 1175.18 1286.20 40.06 o 5 1 1 487.10 493.46 12.53 o 6 1 1 167.93 219.86 16.59 o 7 1 1 163.44 289.32 15.16 o 8 1 1 1360.71 1243.74 27.78 o 9 1 1 321.54 324.84 17.27 o 10 1 1 3020.32 3062.33 53.69 o 11 1 1 9.83 -1.28 8.93 o 12 1 1 1556.74 1484.47 31.54 o 13 1 1 6.06 10.88 11.07 o 14 1 1 309.14 331.18 19.16 o 15 1 1 1.63 28.44 17.32 o 16 1 1 9.87 -15.26 16.44 o 17 1 1 0.55 5.13 18.46 o 18 1 1 4.22 20.31 20.48 o 19 1 1 4.68 -33.35 33.35 o 20 1 1 58.38 64.14 31.59 o 21 1 1 1.38 -2.52 32.24 o 22 1 1 46.79 107.86 40.27 o 23 1 1 0.03 -14.54 37.61 o 24 1 1 16.20 27.92 43.59 o -24 2 1 37.61 -1.15 36.75 o -23 2 1 188.07 189.40 37.33 o -22 2 1 17.54 -9.75 27.36 o -21 2 1 320.93 381.07 45.18 o -20 2 1 130.73 84.88 20.82 o -19 2 1 355.65 412.45 40.51 o -18 2 1 47.35 41.25 25.50 o -17 2 1 136.28 80.36 24.44 o -16 2 1 410.03 342.05 61.72 o -15 2 1 140.18 113.29 24.75 o -14 2 1 2722.69 2608.83 71.11 o -13 2 1 319.29 299.60 28.15 o -12 2 1 1602.30 1593.64 40.11 o -11 2 1 2890.82 2665.98 52.76 o -10 2 1 3675.58 4388.53 71.95 o -9 2 1 1049.84 894.97 22.60 o -8 2 1 2547.19 2597.75 40.09 o -7 2 1 6556.73 6381.59 77.74 o -6 2 1 502.34 397.31 13.15 o -5 2 1 2581.96 2694.27 37.66 o -4 2 1 270.72 356.26 10.73 o -3 2 1 8920.64 8861.46 97.91 o -2 2 1 33254.23 33964.10 412.91 o -1 2 1 1731.62 1732.88 24.07 o 0 2 1 14090.75 14212.77 150.86 o 1 2 1 13761.76 13324.50 163.17 o 2 2 1 56.77 537.69 15.14 o 3 2 1 336.23 442.02 37.49 o 4 2 1 447.12 439.84 11.68 o 5 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66.87 o -9 3 1 2931.27 2885.26 45.85 o -8 3 1 1295.06 1294.32 27.04 o -7 3 1 5077.55 5226.99 69.22 o -6 3 1 1022.98 1206.98 23.87 o -5 3 1 1262.20 1058.67 21.09 o -4 3 1 4630.98 4373.12 55.57 o -3 3 1 68.61 257.66 10.26 o -2 3 1 10425.27 10749.83 118.59 o -1 3 1 1986.96 2651.91 35.96 o 0 3 1 8566.04 9029.14 100.58 o 1 3 1 100.34 565.06 17.35 o 2 3 1 6049.53 5642.50 79.63 o 3 3 1 5.63 6.42 7.41 o 4 3 1 2384.34 2601.58 43.68 o 5 3 1 1505.03 1618.83 26.96 o 6 3 1 108.66 157.04 13.48 o 7 3 1 2759.84 2644.98 40.65 o 8 3 1 5113.03 5017.00 66.65 o 9 3 1 681.66 856.90 23.55 o 10 3 1 10195.44 9666.68 117.24 o 11 3 1 81.00 150.12 14.73 o 12 3 1 7902.03 8075.20 137.83 o 13 3 1 165.11 159.51 25.88 o 14 3 1 3849.77 3707.66 69.50 o 15 3 1 36.44 59.53 18.82 o 16 3 1 1138.66 977.53 45.82 o 17 3 1 0.26 6.36 19.38 o 18 3 1 603.22 558.17 35.56 o 19 3 1 98.66 88.50 24.74 o 20 3 1 0.13 -4.24 28.55 o 21 3 1 5.74 -3.31 32.16 o 22 3 1 211.55 220.61 64.15 o 23 3 1 1.25 -51.68 51.68 o -23 4 1 351.06 365.25 48.20 o -22 4 1 3.94 -35.10 35.10 o -21 4 1 525.79 648.97 53.00 o -20 4 1 7.74 -18.23 28.57 o -19 4 1 644.51 707.37 50.88 o -18 4 1 486.51 420.35 40.99 o -17 4 1 181.84 207.69 40.31 o -16 4 1 1323.71 1413.43 54.21 o -15 4 1 123.25 120.21 21.67 o -14 4 1 2048.92 1918.42 51.13 o -13 4 1 17.50 35.80 14.14 o -12 4 1 575.29 630.18 24.10 o -11 4 1 2851.78 2606.93 46.42 o -10 4 1 274.73 442.63 19.96 o -9 4 1 3885.80 3732.83 56.24 o -8 4 1 194.27 162.57 13.30 o -7 4 1 7366.88 6650.02 84.19 o -6 4 1 958.22 788.13 19.95 o -5 4 1 4460.36 4624.61 78.83 o -4 4 1 490.73 1272.39 32.47 o -3 4 1 3977.76 3766.33 50.60 o -2 4 1 8686.11 8882.66 102.61 o -1 4 1 48.85 27.14 6.90 o 0 4 1 3109.00 2853.91 44.90 o 1 4 1 2468.86 2358.41 43.51 o 2 4 1 1152.88 1470.91 32.95 o 3 4 1 2056.18 2261.12 44.06 o 4 4 1 1731.40 1827.83 39.22 o 5 4 1 11724.17 11124.27 150.76 o 6 4 1 178.81 282.99 18.00 o 7 4 1 5235.97 4929.17 65.94 o 8 4 1 39.53 106.38 11.42 o 9 4 1 4876.73 4843.69 67.67 o 10 4 1 222.17 328.41 18.36 o 11 4 1 2020.97 1732.04 45.16 o 12 4 1 154.85 161.53 30.17 o 13 4 1 124.10 133.18 25.05 o 14 4 1 367.03 445.54 49.35 o 15 4 1 54.46 58.28 19.53 o 16 4 1 14.23 -3.26 19.39 o 17 4 1 176.11 313.36 62.75 o 18 4 1 90.28 91.63 25.76 o 19 4 1 981.12 1062.85 46.20 o 20 4 1 0.05 -15.92 36.90 o 21 4 1 728.15 782.09 57.60 o 22 4 1 60.97 82.51 40.23 o -22 5 1 3.57 3.56 36.28 o -21 5 1 115.66 112.75 38.61 o -20 5 1 127.08 105.27 37.42 o -19 5 1 423.70 431.28 36.84 o -18 5 1 401.25 436.82 42.58 o -17 5 1 504.67 531.37 38.05 o -16 5 1 1051.72 1016.20 43.37 o -15 5 1 112.82 147.76 24.95 o -14 5 1 3830.55 3658.43 96.41 o -13 5 1 387.59 451.00 30.90 o -12 5 1 2810.57 2668.28 61.13 o -11 5 1 635.71 708.90 45.44 o -10 5 1 728.13 666.16 30.99 o -9 5 1 277.35 259.46 28.99 o -8 5 1 30.98 39.25 14.72 o -7 5 1 1142.83 1140.85 34.60 o -6 5 1 713.26 783.99 28.44 o -5 5 1 857.12 935.85 21.83 o -4 5 1 545.91 452.23 15.33 o -3 5 1 1861.56 2010.74 33.78 o -2 5 1 3996.11 3992.98 55.02 o -1 5 1 43.92 356.00 14.71 o 0 5 1 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