#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/56/2205600.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_2205600_Fobs loop_ _publ_author_name 'Liu, Zhao-Di' 'Tan, Min-Yu' 'Zhu, Hai-Liang' _publ_section_title ; N,N'-Bis(3-nitrobenzylidene)-trans-1,2-cyclohexanediamine ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o962 _journal_page_last o963 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.297 _cell_angle_gamma 90.000 _cell_length_a 19.2877 _cell_length_b 15.8396 _cell_length_c 15.4850 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file su6179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DEC9 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.27 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 10183.57 11470.76 217.37 o 4 0 0 69769.69 76169.13 1907.73 o 6 0 0 1354.88 1296.41 59.17 o 8 0 0 561.75 494.36 50.90 o 10 0 0 656.40 778.15 69.56 o 12 0 0 157.90 175.87 45.86 o 14 0 0 340.78 267.20 87.75 o 16 0 0 21.68 -20.55 62.45 o 18 0 0 380.70 419.77 122.53 o 20 0 0 156.36 370.16 139.53 o 1 1 0 643.02 666.82 23.72 o 3 1 0 17813.97 17914.54 237.25 o 5 1 0 4641.68 4270.95 80.46 o 7 1 0 406.50 484.53 53.51 o 9 1 0 37.29 67.27 19.58 o 11 1 0 109.04 119.36 27.66 o 13 1 0 770.72 688.90 55.42 o 15 1 0 359.16 455.81 82.38 o 17 1 0 55.92 59.35 54.07 o 19 1 0 12.01 106.71 56.72 o 0 2 0 21976.36 20650.65 535.58 o 2 2 0 18524.33 18994.54 223.64 o 4 2 0 1189.24 1277.82 33.33 o 6 2 0 348.91 389.31 28.64 o 8 2 0 815.06 781.34 43.23 o 10 2 0 385.88 434.47 44.43 o 12 2 0 151.18 157.49 31.50 o 14 2 0 12.95 96.92 37.97 o 16 2 0 14.04 58.59 45.63 o 18 2 0 0.67 111.31 115.22 o 20 2 0 0.12 93.69 100.40 o 1 3 0 9081.93 8503.22 122.72 o 3 3 0 14688.86 15567.67 216.39 o 5 3 0 2444.61 2624.06 54.63 o 7 3 0 1945.96 1989.13 58.77 o 9 3 0 528.73 598.16 43.25 o 11 3 0 0.36 -2.05 21.65 o 13 3 0 75.45 139.66 42.10 o 15 3 0 134.85 163.53 57.21 o 17 3 0 173.16 178.61 71.05 o 19 3 0 7.09 57.78 64.10 o 0 4 0 532.28 442.16 93.43 o 2 4 0 856.23 753.20 29.62 o 4 4 0 361.69 363.13 26.41 o 6 4 0 2008.27 2109.19 63.74 o 8 4 0 1187.31 1185.61 49.40 o 10 4 0 83.12 97.42 25.34 o 12 4 0 299.54 337.59 42.20 o 14 4 0 219.63 206.50 48.69 o 16 4 0 47.54 145.55 55.84 o 18 4 0 0.65 3.26 50.22 o 1 5 0 4399.18 4589.08 99.18 o 3 5 0 2986.79 2960.57 66.41 o 5 5 0 8.27 5.01 13.34 o 7 5 0 461.79 509.99 33.99 o 9 5 0 998.98 1149.87 52.30 o 11 5 0 1149.16 1255.22 68.63 o 13 5 0 43.66 19.78 35.96 o 15 5 0 11.54 45.59 45.43 o 17 5 0 65.51 179.39 68.08 o 19 5 0 10.61 33.73 62.20 o 0 6 0 324.64 288.15 39.63 o 2 6 0 751.59 894.47 38.09 o 4 6 0 969.61 931.38 92.38 o 6 6 0 1522.86 1467.55 52.86 o 8 6 0 1876.90 1721.11 56.03 o 10 6 0 4.74 11.73 19.47 o 12 6 0 1105.61 1059.14 69.70 o 14 6 0 22.09 -10.67 37.78 o 16 6 0 54.30 80.14 53.60 o 18 6 0 114.74 63.79 55.33 o 1 7 0 606.29 604.41 24.80 o 3 7 0 1103.70 1116.73 43.51 o 5 7 0 440.52 468.44 37.35 o 7 7 0 0.36 -3.58 15.35 o 9 7 0 167.91 197.95 36.32 o 11 7 0 885.68 1032.85 67.60 o 13 7 0 62.13 105.64 59.04 o 15 7 0 287.24 230.71 80.98 o 17 7 0 4.14 91.09 78.76 o 19 7 0 33.38 184.98 104.74 o 0 8 0 5858.07 5338.00 136.73 o 2 8 0 13.87 5.22 9.24 o 4 8 0 1399.16 1369.07 61.43 o 6 8 0 2.63 26.85 18.96 o 8 8 0 1174.55 1268.86 58.28 o 10 8 0 217.39 237.75 35.71 o 12 8 0 525.50 500.28 56.38 o 14 8 0 0.12 4.98 35.02 o 16 8 0 50.56 52.27 51.03 o 18 8 0 18.87 198.53 83.10 o 1 9 0 39.30 30.42 11.40 o 3 9 0 1340.86 1198.89 41.76 o 5 9 0 1096.39 1165.52 66.84 o 7 9 0 146.85 179.89 32.34 o 9 9 0 288.43 279.42 37.18 o 11 9 0 11.40 10.15 26.73 o 13 9 0 78.59 97.41 43.84 o 15 9 0 51.27 67.99 66.42 o 17 9 0 0.17 15.22 69.17 o 0 10 0 799.21 840.13 108.50 o 2 10 0 442.96 507.63 51.11 o 4 10 0 509.71 431.30 82.39 o 6 10 0 336.19 382.54 51.82 o 8 10 0 101.75 92.78 28.85 o 10 10 0 17.07 21.40 25.72 o 12 10 0 26.98 55.70 33.84 o 14 10 0 117.80 226.43 54.34 o 16 10 0 1.59 105.75 81.52 o 1 11 0 620.44 426.08 140.26 o 3 11 0 33.03 39.05 23.08 o 5 11 0 27.59 15.42 25.45 o 7 11 0 337.28 392.78 57.09 o 9 11 0 39.60 39.18 27.46 o 11 11 0 278.85 269.13 58.33 o 13 11 0 67.01 113.86 42.85 o 15 11 0 0.80 12.63 57.03 o 17 11 0 2.03 4.15 109.88 o 2 12 0 308.11 321.51 41.57 o 4 12 0 0.33 43.66 26.29 o 6 12 0 1.03 7.10 26.78 o 8 12 0 27.84 36.00 30.43 o 10 12 0 39.57 55.01 28.29 o 12 12 0 12.84 17.06 35.55 o 14 12 0 16.43 51.55 75.40 o 16 12 0 0.01 64.63 93.68 o 1 13 0 290.03 316.02 50.23 o 3 13 0 84.40 122.22 32.51 o 5 13 0 86.08 128.51 34.32 o 7 13 0 124.48 146.06 38.77 o 9 13 0 10.44 7.89 27.51 o 11 13 0 0.41 79.78 47.38 o 13 13 0 18.27 38.77 60.18 o 15 13 0 7.82 110.02 152.47 o 0 14 0 26.04 3.58 30.56 o 2 14 0 266.45 92.52 59.27 o 4 14 0 3.40 40.19 29.23 o 6 14 0 17.39 21.22 36.47 o 8 14 0 0.01 13.20 37.41 o 10 14 0 1.93 25.23 36.91 o 12 14 0 39.51 101.53 50.97 o 14 14 0 1.35 75.01 86.52 o 1 15 0 383.27 387.72 72.74 o 3 15 0 190.13 256.14 50.77 o 5 15 0 22.03 22.67 36.86 o 7 15 0 408.61 389.30 63.93 o 9 15 0 0.39 -23.74 36.51 o 11 15 0 9.20 71.96 67.17 o 13 15 0 50.03 71.21 57.76 o 0 16 0 6.99 44.66 67.39 o 2 16 0 63.11 59.48 62.45 o 4 16 0 262.55 244.65 53.91 o 6 16 0 6.16 36.20 39.99 o 8 16 0 34.23 80.83 45.94 o 10 16 0 17.90 56.08 48.00 o 12 16 0 0.05 50.64 53.19 o 1 17 0 114.44 98.03 109.29 o 3 17 0 49.99 77.33 74.51 o 5 17 0 124.55 38.32 51.98 o 7 17 0 0.16 115.03 58.08 o 9 17 0 1.52 102.56 44.54 o 11 17 0 23.88 110.09 56.65 o 0 18 0 17.13 65.22 70.55 o 2 18 0 0.20 111.35 56.15 o 4 18 0 2.87 25.99 65.81 o 6 18 0 2.95 143.70 64.04 o 8 18 0 8.74 30.44 91.50 o 1 19 0 7.84 14.75 55.73 o 3 19 0 5.39 106.58 91.50 o 5 19 0 15.32 36.34 69.83 o 7 19 0 0.81 20.95 88.14 o 0 20 0 37.06 115.22 84.59 o 2 20 0 2.36 -51.76 46.88 o -21 1 1 85.04 -18.38 121.15 o -19 1 1 0.46 90.69 79.84 o -17 1 1 161.56 99.48 57.19 o -15 1 1 0.45 6.53 49.90 o -13 1 1 104.48 80.92 27.33 o -11 1 1 638.95 571.12 43.36 o -9 1 1 1514.68 1403.07 49.20 o -7 1 1 715.66 696.23 44.36 o -5 1 1 4877.59 5012.98 96.78 o -3 1 1 16807.04 16915.85 220.57 o -1 1 1 12572.01 13267.24 200.34 o 1 1 1 1338.85 1116.71 275.79 o 3 1 1 12363.44 12366.92 159.86 o 5 1 1 1107.63 979.22 44.28 o 7 1 1 9531.68 9949.98 169.01 o 9 1 1 759.11 802.44 114.37 o 11 1 1 1406.56 1390.62 65.40 o 13 1 1 2182.68 1805.72 114.35 o 15 1 1 60.77 110.24 54.36 o 17 1 1 185.47 164.50 105.24 o 19 1 1 18.20 162.00 80.03 o -20 2 1 0.64 -29.76 58.04 o -18 2 1 0.11 -18.49 50.86 o -16 2 1 77.50 69.69 47.22 o -14 2 1 7.91 7.79 58.10 o -12 2 1 97.90 114.67 26.97 o -10 2 1 1710.55 1655.90 56.90 o -8 2 1 10516.52 10099.18 166.89 o -6 2 1 1099.83 1141.62 32.57 o -4 2 1 635.07 628.91 29.49 o -2 2 1 996.14 911.21 34.44 o 0 2 1 134.94 102.38 10.63 o 2 2 1 545.97 597.54 23.77 o 4 2 1 6791.97 6592.23 101.61 o 6 2 1 8.89 -0.39 13.21 o 8 2 1 160.92 191.37 28.00 o 10 2 1 1506.76 1389.47 71.83 o 12 2 1 233.24 201.41 37.13 o 14 2 1 8.02 29.17 63.84 o 16 2 1 21.95 18.55 50.05 o 18 2 1 43.41 98.60 60.62 o -19 3 1 0.00 55.54 58.49 o -17 3 1 1.88 46.66 47.97 o -15 3 1 564.18 485.44 100.00 o -13 3 1 15.84 -20.42 23.99 o -11 3 1 395.06 486.39 46.48 o -9 3 1 226.97 201.70 26.66 o -7 3 1 1741.53 1759.64 45.62 o -5 3 1 4345.28 4289.26 80.74 o -3 3 1 14659.34 15204.07 208.24 o -1 3 1 28669.02 30152.14 344.85 o 1 3 1 11492.85 11862.75 149.59 o 5 3 1 2533.71 2362.41 54.72 o 7 3 1 6.77 25.16 16.08 o 9 3 1 93.62 109.32 24.75 o 11 3 1 169.63 192.05 40.39 o 13 3 1 385.47 394.91 49.90 o 15 3 1 338.09 318.47 69.79 o 17 3 1 48.69 102.16 58.97 o 19 3 1 28.90 -45.60 59.26 o -20 4 1 29.95 8.70 65.61 o -18 4 1 54.20 114.77 60.08 o -16 4 1 2.14 -29.56 60.77 o -14 4 1 3129.84 2679.17 307.93 o -12 4 1 153.04 229.65 34.99 o -10 4 1 1168.01 1172.37 58.22 o -8 4 1 376.97 492.03 31.27 o -6 4 1 4742.46 4251.98 100.29 o -4 4 1 273.60 314.72 23.22 o -2 4 1 1695.74 1559.79 48.78 o 0 4 1 16901.29 17945.58 217.95 o 2 4 1 4367.24 4350.33 73.00 o 4 4 1 852.35 816.24 34.44 o 6 4 1 141.92 120.20 20.12 o 8 4 1 0.86 4.20 17.76 o 10 4 1 67.39 61.91 29.40 o 12 4 1 373.92 335.52 47.20 o 14 4 1 4.46 4.69 34.98 o 16 4 1 156.59 113.00 53.69 o 18 4 1 63.73 70.82 60.45 o -19 5 1 27.60 63.69 103.46 o -17 5 1 26.62 24.30 44.79 o -15 5 1 11.95 67.17 46.08 o -13 5 1 551.97 579.54 64.73 o -11 5 1 0.70 26.77 21.36 o -9 5 1 3427.63 3166.11 98.93 o -7 5 1 316.34 285.55 25.93 o -5 5 1 2632.94 2429.31 61.21 o -3 5 1 2671.15 2630.41 69.70 o -1 5 1 120.78 114.23 14.16 o 1 5 1 1561.84 1463.99 41.90 o 3 5 1 1527.86 1725.71 45.28 o 5 5 1 2406.07 2518.79 79.19 o 7 5 1 3077.63 3285.29 77.03 o 9 5 1 295.67 329.83 41.68 o 11 5 1 9.91 -0.15 26.13 o 13 5 1 94.19 166.07 38.97 o 15 5 1 18.82 26.22 44.18 o 17 5 1 0.00 67.65 51.89 o -20 6 1 5.70 68.39 69.65 o -18 6 1 80.14 155.89 65.15 o -16 6 1 16.16 58.23 60.38 o -14 6 1 1.91 -17.74 31.31 o -12 6 1 1317.20 1320.72 70.81 o -10 6 1 152.58 180.99 27.82 o -8 6 1 1448.58 1399.05 47.75 o -6 6 1 4401.97 4588.92 98.08 o -4 6 1 1511.15 1503.40 47.85 o -2 6 1 2556.65 2597.59 109.96 o 0 6 1 1960.14 1800.54 67.56 o 2 6 1 2456.31 2432.18 54.85 o 4 6 1 4582.67 4543.77 87.25 o 6 6 1 969.04 1000.42 53.34 o 8 6 1 248.11 273.83 31.82 o 10 6 1 1807.59 1591.69 75.18 o 12 6 1 1326.19 1400.36 80.45 o 14 6 1 49.08 44.64 39.70 o 16 6 1 11.16 23.72 75.79 o 18 6 1 6.17 146.39 71.05 o -19 7 1 0.31 33.21 56.34 o -17 7 1 117.41 87.80 57.59 o -15 7 1 153.00 159.53 56.51 o -13 7 1 6.54 55.85 36.37 o -11 7 1 160.46 221.16 43.44 o -9 7 1 276.25 309.77 33.40 o -7 7 1 1740.45 1819.40 61.44 o -5 7 1 5526.17 5441.09 110.83 o -3 7 1 297.33 289.07 25.24 o -1 7 1 409.97 467.57 26.18 o 1 7 1 783.53 942.71 27.64 o 3 7 1 1128.90 1367.97 48.40 o 5 7 1 897.00 975.78 65.01 o 7 7 1 3.44 5.59 15.64 o 9 7 1 62.46 74.00 25.26 o 11 7 1 1610.51 1582.30 84.15 o 13 7 1 312.68 326.10 57.29 o 15 7 1 42.69 25.19 60.35 o 17 7 1 17.76 42.89 54.39 o -18 8 1 0.04 98.88 62.75 o -16 8 1 374.77 332.81 100.59 o -14 8 1 275.05 445.73 66.07 o -12 8 1 1174.26 1154.86 74.11 o -10 8 1 120.77 135.48 28.19 o -8 8 1 1388.41 1348.77 62.54 o -6 8 1 240.53 266.36 32.62 o -4 8 1 790.89 818.76 36.49 o -2 8 1 190.27 247.44 22.58 o 0 8 1 1.30 -2.18 12.65 o 2 8 1 1079.16 1198.98 42.61 o 4 8 1 1687.97 1880.05 56.32 o 6 8 1 143.03 118.29 25.59 o 8 8 1 109.14 22.20 21.87 o 10 8 1 12.32 1.73 26.39 o 12 8 1 262.20 235.31 58.36 o 14 8 1 19.82 112.02 46.06 o 16 8 1 1.24 71.49 51.90 o -17 9 1 1.50 -29.05 68.18 o -15 9 1 3.57 22.92 43.56 o -13 9 1 13.29 65.18 41.88 o -11 9 1 155.55 224.28 35.94 o -9 9 1 13.71 35.14 24.90 o -7 9 1 110.04 85.69 26.40 o -5 9 1 2593.42 2106.31 77.44 o -3 9 1 820.04 797.79 40.37 o -1 9 1 39.16 37.13 19.27 o 1 9 1 663.89 792.35 39.12 o 3 9 1 71.64 84.77 20.79 o 5 9 1 0.11 5.96 19.43 o 7 9 1 57.99 58.94 24.11 o 9 9 1 440.53 460.46 54.34 o 11 9 1 303.81 361.73 60.21 o 13 9 1 75.51 -24.31 49.98 o 15 9 1 9.05 33.87 41.35 o 17 9 1 0.98 -101.38 78.85 o -18 10 1 1.61 165.71 74.41 o -16 10 1 44.30 58.00 49.32 o -14 10 1 18.85 -1.23 34.52 o -12 10 1 20.19 35.77 32.35 o -10 10 1 211.87 216.75 38.31 o -8 10 1 249.22 267.59 38.94 o -6 10 1 702.23 748.17 52.87 o -4 10 1 52.99 38.69 18.98 o -2 10 1 19.24 51.57 22.49 o 0 10 1 275.33 330.38 29.80 o 2 10 1 336.39 404.07 33.95 o 4 10 1 11.23 45.07 20.94 o 6 10 1 26.13 49.24 37.69 o 8 10 1 45.25 56.28 28.50 o 10 10 1 584.70 543.07 60.84 o 12 10 1 122.43 191.48 48.32 o 14 10 1 49.15 88.04 85.97 o 16 10 1 1.47 48.62 86.96 o -17 11 1 5.23 64.63 110.08 o -15 11 1 1.30 34.25 69.63 o -13 11 1 160.89 98.31 39.70 o -11 11 1 60.66 68.00 30.09 o -9 11 1 173.89 239.22 41.51 o -7 11 1 443.31 450.26 48.76 o -5 11 1 269.33 273.56 39.31 o -3 11 1 202.78 253.98 43.42 o -1 11 1 341.69 405.94 40.86 o 1 11 1 4.59 4.18 22.16 o 3 11 1 8.96 -20.34 33.40 o 5 11 1 9.46 14.09 25.37 o 7 11 1 0.58 9.29 26.23 o 9 11 1 20.39 8.24 27.00 o 11 11 1 0.05 5.04 30.76 o 13 11 1 0.03 38.62 58.91 o 15 11 1 0.47 -16.71 97.23 o -16 12 1 3.26 53.16 80.24 o -14 12 1 23.08 118.56 42.37 o -12 12 1 151.82 133.08 40.08 o -10 12 1 227.99 211.79 38.44 o -8 12 1 185.45 201.99 40.51 o -6 12 1 107.22 95.05 33.50 o -4 12 1 595.80 587.66 62.32 o -2 12 1 186.05 120.13 36.91 o 0 12 1 417.03 483.93 53.80 o 2 12 1 53.28 46.91 28.08 o 4 12 1 39.47 29.84 28.59 o 6 12 1 1.49 18.54 28.46 o 8 12 1 6.37 16.94 33.19 o 10 12 1 16.11 24.31 36.23 o 12 12 1 36.94 46.25 48.48 o 14 12 1 0.40 32.89 58.39 o -15 13 1 41.74 133.95 56.65 o -13 13 1 35.27 37.71 35.77 o -11 13 1 121.54 73.84 38.49 o -9 13 1 471.95 531.07 59.30 o -7 13 1 61.93 57.86 30.72 o -5 13 1 102.05 41.71 26.47 o -3 13 1 104.39 149.14 34.87 o -1 13 1 6.57 2.67 28.13 o 1 13 1 211.74 211.94 38.52 o 3 13 1 23.17 68.74 31.13 o 5 13 1 35.89 70.00 38.11 o 7 13 1 97.30 78.55 44.26 o 9 13 1 1.01 22.40 37.15 o 11 13 1 21.93 105.69 58.56 o 13 13 1 19.38 72.57 52.27 o -14 14 1 1.70 86.49 134.64 o -12 14 1 3.27 87.17 54.27 o -10 14 1 90.56 194.38 44.20 o -8 14 1 13.89 44.73 34.07 o -6 14 1 1.66 -2.27 26.21 o -4 14 1 693.89 551.34 100.71 o -2 14 1 202.45 174.65 36.81 o 0 14 1 2331.90 1983.12 85.79 o 2 14 1 194.87 220.23 61.24 o 4 14 1 9.38 -7.05 32.31 o 6 14 1 113.09 97.30 40.93 o 8 14 1 7.60 13.92 34.07 o 10 14 1 4.75 80.19 38.51 o 12 14 1 0.29 42.51 55.01 o -13 15 1 8.35 78.30 53.32 o -11 15 1 0.39 93.82 47.51 o -9 15 1 15.82 87.15 44.64 o -7 15 1 66.90 77.34 42.70 o -5 15 1 50.23 30.29 25.72 o -3 15 1 307.56 145.02 67.14 o -1 15 1 4.78 39.68 33.46 o 1 15 1 275.98 259.83 53.35 o 3 15 1 53.67 48.73 37.34 o 5 15 1 204.76 219.07 51.09 o 7 15 1 1.35 27.88 49.87 o 9 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