#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181271 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234934.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_2234934_Fobs loop_ _publ_author_name 'Yu, Gang' 'Zhan, Shu-Zhong' 'Ng, Seik Weng' _publ_section_title ; Tris[(2E)-1,3-bis(4-chlorophenyl)triaz-2-en-1-ido-\k^2^N^1^,N^3^]cobalt(III) ; _journal_coeditor_code BT5911 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m758 _journal_volume 68 _journal_year 2012 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 19.3826 _cell_length_b 19.3826 _cell_length_c 17.5457 _exptl_crystal_F_000 2592.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file bt5911Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 690.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 42600.46 47281.68 665.80 o 0 3 0 17876.33 18283.22 305.60 o -2 4 0 5842.91 6790.76 144.89 o -4 5 0 211.11 240.49 126.51 o -1 5 0 11870.41 12903.70 258.91 o -3 6 0 1576.38 2168.47 241.02 o 0 6 0 15820.08 17550.70 319.71 o -5 7 0 1315.58 1442.22 71.75 o -2 7 0 56376.36 57850.04 871.90 o -7 8 0 1904.43 2280.73 128.38 o -4 8 0 1984.41 2303.91 356.50 o -1 8 0 27352.86 29452.40 495.76 o -6 9 0 15527.11 14726.00 219.44 o -3 9 0 21979.01 22456.18 504.61 o 0 9 0 16266.04 15663.74 329.30 o -8 10 0 34735.40 36540.05 451.38 o -5 10 0 16056.54 6602.86 351.48 o -2 10 0 21315.56 21758.84 411.62 o -10 11 0 16.02 71.74 67.19 o -7 11 0 18154.99 19178.04 382.95 o -4 11 0 19992.74 18808.28 380.02 o -1 11 0 1294.03 1150.34 125.34 o -9 12 0 12995.19 14062.17 234.40 o -6 12 0 4713.46 5513.61 240.73 o -3 12 0 2792.08 3084.02 170.13 o 0 12 0 14.34 47.38 113.38 o -11 13 0 18647.10 18030.01 284.50 o -8 13 0 39540.29 39787.11 686.15 o -5 13 0 13357.62 13249.57 614.55 o -2 13 0 23681.55 23984.72 482.35 o -13 14 0 66.22 97.58 155.19 o -10 14 0 2251.05 2298.36 115.70 o -7 14 0 294.58 472.84 147.31 o -4 14 0 118.74 59.66 125.59 o -1 14 0 2317.79 2298.51 178.62 o -12 15 0 8873.36 9096.83 250.04 o -9 15 0 6128.68 5488.77 249.88 o -6 15 0 6382.22 6025.13 254.18 o -3 15 0 1925.01 2296.38 182.07 o 0 15 0 684.83 718.25 237.80 o -14 16 0 9649.60 9716.52 444.91 o -11 16 0 33602.42 35563.29 736.55 o -8 16 0 11115.10 10708.08 339.28 o -5 16 0 2126.40 2437.88 309.51 o -2 16 0 623.14 888.30 239.64 o -16 17 0 565.64 717.70 242.26 o -13 17 0 4129.72 3617.23 302.70 o -10 17 0 5535.24 5920.34 491.07 o -7 17 0 87.04 -25.23 133.42 o -4 17 0 8436.02 9491.11 964.07 o -1 17 0 178.39 405.05 296.25 o -15 18 0 45.54 133.06 220.66 o -12 18 0 156.38 120.08 218.42 o -9 18 0 71.14 143.23 192.35 o -6 18 0 1194.61 1441.47 253.31 o -3 18 0 3795.42 4197.28 342.50 o 0 18 0 5776.08 5688.20 404.21 o -17 19 0 251.78 303.00 242.48 o -14 19 0 608.56 667.67 291.23 o -11 19 0 486.95 294.31 542.29 o -8 19 0 37.47 117.85 208.56 o -5 19 0 7516.30 8335.61 443.95 o -2 19 0 400.31 285.12 253.84 o -19 20 0 1502.43 1008.56 278.07 o -16 20 0 288.01 437.85 239.92 o -13 20 0 288.34 -49.48 246.04 o -10 20 0 1355.75 1722.27 421.78 o -7 20 0 1151.94 1092.91 257.37 o -4 20 0 1639.13 2077.39 307.26 o -1 20 0 167.29 -256.79 434.33 o -18 21 0 3527.29 3287.59 351.66 o -15 21 0 152.11 -77.41 524.71 o -12 21 0 5.63 -190.80 356.50 o -9 21 0 832.09 471.99 376.59 o -6 21 0 2177.43 2508.09 313.49 o -3 21 0 449.70 150.09 262.45 o 0 21 0 1797.96 2506.42 401.69 o -20 22 0 2919.36 2550.63 348.47 o -17 22 0 1683.38 1817.14 305.21 o -14 22 0 144.70 406.72 411.74 o -11 22 0 2883.75 2164.13 487.05 o -8 22 0 63.47 -416.76 361.53 o -5 22 0 736.51 612.55 279.41 o -2 22 0 411.76 361.46 306.29 o -19 23 0 785.64 315.46 278.69 o -16 23 0 242.17 507.14 441.86 o -13 23 0 2423.24 1717.24 471.99 o -10 23 0 2279.69 2194.26 502.12 o -7 23 0 202.83 5.02 411.74 o -4 23 0 792.30 547.31 436.84 o -18 24 0 506.60 -341.44 436.84 o -15 24 0 684.68 979.13 471.99 o -12 24 0 1902.53 1621.84 507.14 o -9 24 0 1387.76 1988.39 522.20 o -6 24 0 1195.08 1004.24 492.08 o -14 25 0 2195.24 2149.07 557.35 o -11 25 0 512.43 421.78 451.91 o -1 1 1 41.79 -2.32 7.71 o -3 2 1 271.23 146.47 38.85 o 0 2 1 17913.41 18664.85 286.02 o -5 3 1 69972.77 78003.20 1119.87 o -2 3 1 21730.16 23815.15 434.06 o 1 3 1 15032.67 14205.29 214.79 o -7 4 1 12911.17 13806.33 271.48 o -4 4 1 77636.51 86107.31 1229.68 o -1 4 1 609.63 924.98 126.89 o 2 4 1 7131.99 7873.65 195.78 o -9 5 1 1417.85 1189.99 163.19 o -6 5 1 27524.87 29937.28 480.38 o -3 5 1 9070.09 10082.95 411.74 o 0 5 1 7533.18 7883.66 200.20 o 3 5 1 174.63 227.41 55.85 o -11 6 1 484.00 446.20 94.59 o -8 6 1 637.61 650.47 103.61 o -5 6 1 33748.44 36088.33 543.89 o -2 6 1 155.15 141.34 76.03 o 1 6 1 37229.14 41059.01 999.22 o 4 6 1 33145.38 34528.06 433.96 o -13 7 1 2028.32 1998.21 171.51 o -10 7 1 62.96 126.78 99.71 o -7 7 1 6026.65 5599.97 291.46 o -4 7 1 72177.48 76380.55 1357.79 o -1 7 1 31110.51 30430.62 503.70 o 2 7 1 7617.85 7826.47 176.06 o 5 7 1 11576.54 12583.27 273.95 o -15 8 1 540.87 369.74 168.81 o -12 8 1 1614.58 1553.86 132.59 o -9 8 1 1731.00 1650.70 190.25 o -6 8 1 1239.33 1500.80 66.34 o -3 8 1 23871.58 24438.59 511.16 o 0 8 1 4848.44 4323.90 167.89 o 3 8 1 1859.08 2015.51 125.33 o 6 8 1 3275.78 3561.92 194.72 o -17 9 1 695.22 787.09 160.66 o -14 9 1 5790.20 6204.79 280.32 o -11 9 1 18359.16 18537.94 376.04 o -8 9 1 19285.07 21389.28 329.44 o -5 9 1 2097.76 2292.43 195.83 o -2 9 1 342.33 456.13 94.69 o 1 9 1 11.35 87.81 95.90 o 4 9 1 1621.64 1902.40 109.72 o 7 9 1 2065.69 2148.83 184.55 o -19 10 1 705.05 959.18 446.89 o -16 10 1 11.99 153.45 136.13 o -13 10 1 316.65 118.14 111.28 o -10 10 1 1220.70 1436.13 118.81 o -7 10 1 3488.20 3615.87 115.55 o -4 10 1 3482.93 3242.53 316.33 o -1 10 1 2666.90 2700.78 152.69 o 2 10 1 13.66 -50.34 72.50 o 5 10 1 508.83 564.36 119.27 o 8 10 1 2269.37 2371.11 194.72 o -21 11 1 87.88 170.72 371.57 o -18 11 1 259.08 272.67 196.46 o -15 11 1 28.63 28.80 126.75 o -12 11 1 6241.52 6549.57 237.52 o -9 11 1 3495.54 3759.11 124.85 o -6 11 1 0.17 -38.18 59.65 o -3 11 1 348.79 413.58 104.30 o 0 11 1 3591.36 3893.26 244.55 o 3 11 1 219.62 185.75 88.26 o 6 11 1 1335.53 1575.44 172.02 o 9 11 1 1.49 -65.28 356.50 o -23 12 1 573.62 768.24 436.84 o -20 12 1 53.66 216.40 213.46 o -17 12 1 8180.39 8352.58 466.97 o -14 12 1 377.02 402.06 131.52 o -11 12 1 1019.83 1098.50 99.54 o -8 12 1 451.73 208.95 64.21 o -5 12 1 1.89 2.20 100.67 o -2 12 1 6892.47 7422.49 250.89 o 1 12 1 438.73 467.13 89.64 o 4 12 1 140.03 -18.83 110.75 o 7 12 1 84.22 -223.78 186.28 o 10 12 1 31.67 482.03 396.67 o -25 13 1 14.91 -195.83 416.76 o -22 13 1 11.00 241.02 361.53 o -19 13 1 225.95 355.33 224.25 o -16 13 1 7218.88 7685.79 427.30 o -13 13 1 1186.54 1568.73 116.93 o -10 13 1 2665.58 3055.15 141.87 o -7 13 1 868.44 936.81 147.98 o -4 13 1 8454.04 9383.15 285.55 o -1 13 1 73.08 132.35 128.53 o 2 13 1 115.83 164.68 110.75 o 5 13 1 3405.41 3462.51 304.02 o 8 13 1 230.43 -271.14 351.48 o 11 13 1 452.54 778.28 461.95 o -24 14 1 47.65 336.42 411.74 o -21 14 1 52.79 33.44 232.32 o -18 14 1 124.01 213.92 222.33 o -15 14 1 1985.10 1909.73 269.77 o -12 14 1 40.53 -6.94 115.96 o -9 14 1 4660.28 4676.20 226.40 o -6 14 1 3075.45 2888.34 209.12 o -3 14 1 28.14 -37.77 122.85 o 0 14 1 4.83 -84.42 152.45 o 3 14 1 9.37 -19.57 202.64 o 6 14 1 15.55 71.39 209.92 o 9 14 1 211.48 -451.91 381.61 o -23 15 1 418.78 682.88 436.84 o -20 15 1 15.74 5.25 237.17 o -17 15 1 110.24 62.76 220.13 o -14 15 1 139.02 213.94 218.33 o -11 15 1 36.08 -119.91 127.23 o -8 15 1 14.59 209.45 128.69 o -5 15 1 3556.37 3838.48 216.66 o -2 15 1 349.82 277.28 164.77 o 1 15 1 512.22 769.60 235.61 o 4 15 1 2.06 -300.64 205.93 o 7 15 1 351.29 180.76 421.78 o -22 16 1 60.68 -253.28 446.89 o -19 16 1 46.75 -140.06 234.25 o -16 16 1 109.64 -106.20 424.29 o -13 16 1 950.38 963.26 238.87 o -10 16 1 4063.35 4151.04 222.92 o -7 16 1 771.29 678.56 160.61 o -4 16 1 8.63 265.71 142.12 o -1 16 1 3001.65 3256.73 529.73 o 2 16 1 867.18 669.08 244.45 o 5 16 1 250.65 -280.30 333.91 o 8 16 1 0.23 436.84 441.86 o -24 17 1 159.07 -579.95 386.63 o -21 17 1 195.94 64.64 251.41 o -18 17 1 616.96 699.25 259.11 o -15 17 1 429.23 598.35 235.04 o -12 17 1 209.13 358.26 210.65 o -9 17 1 1462.91 1880.17 177.59 o -6 17 1 111.05 269.14 141.92 o -3 17 1 199.37 -48.83 212.23 o 0 17 1 112.53 -219.37 214.41 o 3 17 1 203.58 -113.03 226.74 o 6 17 1 21.05 -180.76 416.76 o -23 18 1 48.19 -389.14 262.74 o -20 18 1 327.71 451.91 262.74 o -17 18 1 131.44 494.08 245.81 o -14 18 1 3032.53 3157.21 308.59 o -11 18 1 41.26 -17.53 268.63 o -8 18 1 2004.90 2378.25 197.94 o -5 18 1 202.46 -122.14 214.72 o -2 18 1 4206.72 4066.70 589.99 o 1 18 1 51.04 -72.20 232.32 o 4 18 1 354.07 62.89 250.85 o -22 19 1 126.68 -275.17 266.12 o -19 19 1 251.62 373.30 260.94 o -16 19 1 657.38 696.46 254.32 o -13 19 1 124.23 122.22 208.97 o -10 19 1 77.76 55.41 190.42 o -7 19 1 4669.36 5000.32 346.25 o -4 19 1 359.31 -69.59 226.48 o -1 19 1 37.10 119.42 244.91 o 2 19 1 66.83 85.68 250.89 o -21 20 1 143.29 487.62 283.77 o -18 20 1 32.17 -381.57 444.37 o -15 20 1 0.09 -132.22 323.87 o -12 20 1 1047.55 1075.52 251.51 o -9 20 1 665.12 507.14 396.67 o -6 20 1 1.35 -224.11 228.02 o -3 20 1 861.85 297.64 261.10 o 0 20 1 0.56 177.14 255.34 o 3 20 1 1.48 -288.22 260.58 o -20 21 1 176.51 -75.86 261.51 o -17 21 1 12.02 -288.38 228.41 o -14 21 1 61.15 -93.39 217.25 o -11 21 1 32.30 -25.11 361.53 o -8 21 1 939.46 1109.68 426.80 o -5 21 1 189.59 -162.64 244.68 o -2 21 1 10.04 118.97 255.34 o 1 21 1 0.18 -198.20 267.33 o -19 22 1 132.26 -181.11 247.84 o -16 22 1 143.92 -11.57 228.08 o -13 22 1 77.71 -321.36 366.55 o -10 22 1 37.66 336.42 391.65 o -7 22 1 767.30 -190.80 361.53 o -4 22 1 14.86 -297.28 258.02 o -1 22 1 138.78 283.07 288.05 o -18 23 1 1.08 -65.34 260.90 o -15 23 1 80.44 -386.63 401.69 o -12 23 1 512.25 1154.87 431.82 o -9 23 1 171.47 -266.12 396.67 o -6 23 1 51.32 105.44 426.80 o -3 23 1 224.03 -200.85 391.65 o -17 24 1 0.71 -316.33 441.86 o -14 24 1 53.61 -572.41 386.63 o -11 24 1 42.43 -210.89 411.74 o -8 24 1 44.19 -381.61 376.59 o -13 25 1 42.92 -100.42 446.89 o 0 1 2 59209.56 62566.34 881.29 o 1 2 2 115102.38 122663.84 1465.46 o -4 3 2 238794.28 265942.09 3694.22 o -1 3 2 236521.22 254237.17 3545.39 o 2 3 2 34868.28 36013.30 424.47 o -6 4 2 11661.61 12108.82 253.92 o 0 4 2 48419.30 51806.73 773.02 o 3 4 2 2019.65 2011.53 89.41 o -8 5 2 837.52 1098.02 112.59 o -5 5 2 3197.69 3188.60 171.51 o -2 5 2 1730.66 1836.03 168.84 o 1 5 2 9117.49 9693.87 231.07 o 4 5 2 17764.44 16674.68 248.43 o -10 6 2 12155.03 14098.80 298.60 o -7 6 2 28822.13 32823.68 527.28 o -4 6 2 7858.70 8221.21 217.15 o -1 6 2 764.58 810.52 92.65 o 2 6 2 44244.40 47728.09 630.22 o 5 6 2 22866.72 22962.40 374.59 o -12 7 2 5959.48 5951.18 211.63 o -9 7 2 131427.08 138984.83 2000.36 o -6 7 2 3978.33 3588.65 123.21 o -3 7 2 8897.34 9049.15 219.38 o 0 7 2 38861.05 39895.86 996.71 o 3 7 2 469.15 371.58 70.68 o 6 7 2 10550.03 10604.29 413.11 o -14 8 2 6255.21 6126.26 414.25 o -11 8 2 5505.07 5557.42 195.41 o -8 8 2 5382.16 5207.48 162.10 o -5 8 2 71204.39 77010.24 1376.72 o -2 8 2 11398.13 10836.32 253.69 o 1 8 2 11462.97 11041.26 271.65 o 4 8 2 6881.66 6369.23 168.21 o 7 8 2 5628.51 5543.92 245.85 o -16 9 2 3968.64 4678.68 297.31 o -13 9 2 69.59 -63.24 103.44 o -10 9 2 51.17 31.90 76.23 o -7 9 2 1171.37 1433.74 188.49 o -4 9 2 9141.29 9219.90 237.15 o -1 9 2 1217.25 1051.28 114.84 o 2 9 2 41751.57 40251.50 507.86 o 5 9 2 3597.31 3766.51 148.66 o 8 9 2 81.12 28.45 132.88 o -18 10 2 2290.46 1905.88 249.41 o -15 10 2 4373.86 4459.94 215.43 o -12 10 2 1716.71 1358.56 140.32 o -9 10 2 32665.22 34042.95 483.82 o -6 10 2 9731.01 10374.87 294.54 o -3 10 2 13488.43 12430.78 340.06 o 0 10 2 12639.45 12755.70 311.23 o 3 10 2 8327.48 8034.01 203.85 o 6 10 2 9891.15 9908.60 323.92 o 9 10 2 2312.33 2944.60 281.90 o -20 11 2 74.67 215.78 479.52 o -17 11 2 963.39 912.98 273.65 o -14 11 2 5425.66 5089.10 266.91 o -11 11 2 26846.62 26445.59 407.22 o -8 11 2 16986.53 16704.07 343.00 o -5 11 2 5535.44 5609.98 264.02 o -2 11 2 4342.02 3743.73 181.56 o 1 11 2 2217.53 2229.82 135.91 o 4 11 2 8127.28 8257.39 213.66 o 7 11 2 2165.79 2309.39 228.33 o 10 11 2 640.88 713.01 406.72 o -22 12 2 532.54 838.54 396.67 o -19 12 2 297.35 236.24 215.75 o -16 12 2 8754.77 9155.45 499.61 o -13 12 2 1450.84 1607.94 180.17 o -10 12 2 330.87 335.60 64.37 o -7 12 2 12255.84 12669.83 507.14 o -4 12 2 2053.89 2752.26 167.90 o -1 12 2 1617.69 1521.92 153.95 o 2 12 2 16679.65 16590.97 289.96 o 5 12 2 4807.26 4787.88 207.41 o 8 12 2 57.40 286.21 371.57 o 11 12 2 245.61 617.61 411.74 o -24 13 2 471.17 743.14 456.93 o -21 13 2 3818.41 4620.54 367.94 o -18 13 2 3775.68 3899.61 326.00 o -15 13 2 7917.51 7926.11 421.80 o -12 13 2 5157.15 5442.06 339.45 o -9 13 2 11387.46 10870.22 278.96 o -6 13 2 9027.95 8945.00 285.62 o -3 13 2 5092.01 5449.68 295.48 o 0 13 2 18866.48 17778.46 417.06 o 3 13 2 759.63 977.57 130.63 o 6 13 2 337.01 197.20 208.02 o 9 13 2 1900.77 1270.36 451.91 o 12 13 2 887.83 728.07 471.99 o -23 14 2 315.85 -200.85 376.59 o -20 14 2 689.14 637.41 254.46 o -17 14 2 1145.60 755.22 239.17 o -14 14 2 3767.34 3519.65 404.21 o -11 14 2 18821.80 19177.04 1024.32 o -8 14 2 7088.60 6963.27 297.99 o -5 14 2 893.72 790.57 210.01 o -2 14 2 72.95 -105.66 151.54 o 1 14 2 10417.53 10425.32 319.98 o 4 14 2 1603.31 1773.42 259.23 o 7 14 2 91.78 -241.02 346.46 o 10 14 2 1509.93 1089.60 487.05 o -22 15 2 1565.39 1419.75 297.80 o -19 15 2 1491.29 1867.60 290.56 o -16 15 2 4480.83 5109.21 354.84 o -13 15 2 5705.37 4942.15 346.00 o -10 15 2 21660.10 21288.85 463.97 o -7 15 2 12962.40 12543.00 356.01 o -4 15 2 7865.04 7996.74 303.55 o -1 15 2 3718.30 4026.27 230.68 o 2 15 2 2086.98 2210.66 278.81 o 5 15 2 453.35 385.34 229.21 o 8 15 2 188.08 155.66 396.67 o -24 16 2 1552.38 1280.40 507.14 o -21 16 2 176.75 43.44 244.91 o -18 16 2 101.81 305.26 241.36 o -15 16 2 890.25 1156.21 249.39 o -12 16 2 340.03 288.60 215.35 o -9 16 2 248.04 418.57 147.70 o -6 16 2 508.01 983.29 184.42 o -3 16 2 602.29 685.71 153.43 o 0 16 2 602.39 726.21 154.64 o 3 16 2 1903.18 1846.46 281.07 o 6 16 2 320.96 175.74 386.63 o -23 17 2 137.12 225.47 369.06 o -20 17 2 2967.04 2970.62 342.61 o -17 17 2 997.76 1565.55 434.33 o -14 17 2 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