#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220096.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_2220096_Fobs loop_ _publ_author_name 'Chen, Zhu-Jun' 'Lei, Ke-Wei' _publ_section_title ; 4,4',6,6'-Tetrabromo-2,2'-(2,8-diazonia-5-azanona-1,8-diene-1,9-diyl)diphenolate ; _journal_coeditor_code BQ2108 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2450 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.774 _cell_angle_gamma 90.000 _cell_length_a 9.4506 _cell_length_b 9.1242 _cell_length_c 23.6180 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7665 _[local]_cod_data_source_file bq2108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 553.72 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 10054.50 12187.27 508.41 o 4 0 0 36042.44 36912.74 985.88 o 6 0 0 12546.65 12143.29 273.16 o 8 0 0 83.47 41.95 60.02 o 10 0 0 985.08 1125.71 111.46 o 12 0 0 29.62 237.77 119.46 o 1 1 0 629.37 768.59 15.14 o 2 1 0 3.96 -5.72 10.93 o 3 1 0 1205.10 1075.11 26.54 o 4 1 0 238.48 261.58 12.25 o 5 1 0 63.18 53.47 9.82 o 6 1 0 0.36 -31.05 15.52 o 7 1 0 1712.43 1785.51 52.37 o 8 1 0 2114.38 2190.80 72.11 o 9 1 0 259.22 219.30 41.79 o 10 1 0 439.09 412.03 48.49 o 11 1 0 406.57 472.66 73.51 o 12 1 0 392.04 337.56 80.71 o 0 2 0 13406.62 13546.54 526.42 o 1 2 0 106284.28 97484.58 2089.57 o 2 2 0 3599.53 3782.47 66.84 o 3 2 0 5001.07 5136.13 108.89 o 4 2 0 13898.94 14419.38 274.36 o 5 2 0 28584.72 28917.13 545.19 o 6 2 0 415.46 538.43 31.75 o 7 2 0 2509.98 2374.63 64.15 o 8 2 0 2408.49 2634.89 71.88 o 9 2 0 502.13 528.15 45.23 o 10 2 0 347.55 344.68 42.13 o 11 2 0 287.30 383.97 73.69 o 12 2 0 524.71 538.47 106.17 o 1 3 0 1207.09 1339.47 36.89 o 2 3 0 3739.74 3694.65 60.87 o 3 3 0 4742.32 5240.68 93.36 o 4 3 0 6220.08 6300.52 112.25 o 5 3 0 543.42 507.74 25.20 o 6 3 0 7872.67 7811.15 156.83 o 7 3 0 1083.16 922.19 39.69 o 8 3 0 75.40 129.24 31.82 o 9 3 0 1735.32 1710.42 73.27 o 10 3 0 1224.36 1205.87 80.47 o 11 3 0 2.16 -29.82 64.34 o 0 4 0 54006.33 50841.36 1332.78 o 1 4 0 9598.86 9316.71 164.12 o 2 4 0 14113.42 14027.46 244.22 o 3 4 0 2766.73 2482.30 52.86 o 4 4 0 4173.19 4175.25 94.15 o 5 4 0 3609.02 3879.22 122.40 o 6 4 0 6765.96 6929.68 126.98 o 7 4 0 4116.51 3979.03 133.86 o 8 4 0 2781.04 2638.66 87.00 o 9 4 0 713.83 825.43 66.71 o 10 4 0 4.12 69.34 59.51 o 11 4 0 1066.61 1248.61 92.18 o 1 5 0 10.35 2.50 13.78 o 2 5 0 22068.24 20839.18 361.49 o 3 5 0 619.47 649.26 32.05 o 4 5 0 4306.52 4045.36 137.82 o 5 5 0 16661.76 15894.24 311.81 o 6 5 0 193.93 198.73 29.09 o 7 5 0 206.36 174.38 32.59 o 8 5 0 2289.38 2183.05 97.96 o 9 5 0 2703.35 2626.91 233.88 o 10 5 0 46.85 -46.49 51.37 o 11 5 0 737.35 639.80 123.89 o 0 6 0 7461.72 6709.11 281.50 o 1 6 0 5659.96 5115.43 112.90 o 2 6 0 1.40 18.27 17.95 o 3 6 0 2728.68 2685.31 66.79 o 4 6 0 4802.43 4565.92 100.87 o 5 6 0 472.38 414.68 73.69 o 6 6 0 3457.52 3027.91 79.17 o 7 6 0 5503.13 5142.72 119.25 o 8 6 0 917.44 952.07 49.29 o 9 6 0 973.94 951.65 65.23 o 10 6 0 54.63 141.60 60.48 o 1 7 0 11809.06 10808.39 223.70 o 2 7 0 1936.59 1782.85 57.04 o 3 7 0 13935.07 12656.20 298.86 o 4 7 0 2957.65 3020.28 124.29 o 5 7 0 1325.41 1207.67 50.51 o 6 7 0 1075.42 943.95 48.55 o 7 7 0 1761.52 1698.91 124.90 o 8 7 0 368.39 384.38 47.77 o 9 7 0 74.69 102.14 60.79 o 0 8 0 18.31 -36.01 60.59 o 1 8 0 1237.76 1190.61 51.51 o 2 8 0 306.29 315.02 69.63 o 3 8 0 0.40 -20.79 73.07 o 4 8 0 35.51 9.29 58.64 o 5 8 0 1110.22 944.25 123.07 o 6 8 0 895.39 838.96 98.24 o 7 8 0 58.02 40.82 114.32 o 8 8 0 1521.94 1325.83 75.85 o 9 8 0 247.66 343.63 89.28 o 1 9 0 1975.61 1983.61 79.94 o 2 9 0 12192.16 11365.00 368.63 o 3 9 0 6526.00 6431.91 171.91 o 4 9 0 2210.74 2209.14 275.71 o 5 9 0 134.85 44.27 69.59 o 6 9 0 1658.96 1646.96 215.55 o 7 9 0 84.26 58.00 64.33 o 0 10 0 661.90 699.03 88.59 o 1 10 0 6.00 137.14 47.09 o 2 10 0 304.95 381.91 54.69 o 3 10 0 180.57 146.07 50.03 o 4 10 0 106.91 61.53 50.82 o 5 10 0 2.47 -23.95 67.31 o 6 10 0 313.27 408.18 166.04 o 1 11 0 525.38 834.48 105.28 o 2 11 0 6362.34 6757.86 185.35 o 3 11 0 1331.55 1479.13 132.66 o 4 11 0 1069.58 1059.25 83.02 o -11 0 1 7.13 22.29 84.88 o -9 0 1 12417.19 12579.54 351.03 o -7 0 1 16403.99 16705.32 457.22 o -5 0 1 7705.87 7627.72 212.29 o -3 0 1 28932.24 29921.61 941.34 o -1 0 1 268.30 172.45 8.57 o 1 0 1 33.55 99.08 8.49 o 3 0 1 2729.82 3008.49 70.72 o 5 0 1 3844.08 3623.94 88.90 o 7 0 1 26287.62 26084.70 577.24 o 9 0 1 249.59 205.05 48.75 o 11 0 1 7871.29 8070.60 348.37 o -12 1 1 21.71 51.08 72.20 o -11 1 1 55.71 41.33 65.58 o -10 1 1 1127.68 1075.49 79.38 o -9 1 1 5430.15 5371.29 136.28 o -8 1 1 5196.80 5254.41 161.05 o -7 1 1 2246.29 2012.83 56.77 o -6 1 1 309.62 338.32 17.94 o -5 1 1 11172.72 11445.20 198.20 o -4 1 1 11824.97 12186.22 209.01 o -3 1 1 7683.13 7728.79 150.92 o -2 1 1 5753.62 6455.03 122.52 o -1 1 1 150.87 175.31 8.75 o 0 1 1 2254.76 1304.61 55.44 o 1 1 1 21.33 44.02 4.94 o 2 1 1 1871.70 1767.19 37.59 o 3 1 1 7845.14 7901.72 138.28 o 4 1 1 3052.10 3587.31 60.45 o 5 1 1 1985.88 1865.04 36.85 o 6 1 1 9246.96 9447.86 152.43 o 7 1 1 9563.49 9731.85 173.01 o 8 1 1 3120.74 3090.02 77.77 o 9 1 1 9.70 50.02 33.98 o 10 1 1 22.40 24.75 37.84 o 11 1 1 789.35 870.62 66.04 o 12 1 1 13.05 14.98 76.30 o -12 2 1 103.28 121.95 81.81 o -11 2 1 588.33 684.84 79.74 o -10 2 1 1306.50 1222.26 140.18 o -9 2 1 307.09 381.47 35.61 o -8 2 1 8948.40 9129.85 165.39 o -7 2 1 2722.96 2728.01 60.08 o -6 2 1 62.54 92.87 20.32 o -5 2 1 7906.13 8124.23 142.85 o -4 2 1 11968.48 11496.62 196.90 o -3 2 1 13422.49 14266.70 339.31 o -2 2 1 5710.58 6193.36 98.24 o -1 2 1 771.22 640.44 19.39 o 0 2 1 319.99 334.96 16.57 o 1 2 1 4813.93 4833.72 116.58 o 2 2 1 19240.48 20137.48 339.07 o 3 2 1 3028.20 2842.58 52.92 o 4 2 1 2212.05 2521.33 49.94 o 5 2 1 14.25 19.96 14.31 o 6 2 1 15993.84 15732.29 306.64 o 7 2 1 1105.66 1108.84 39.67 o 8 2 1 7704.40 7408.28 137.86 o 9 2 1 0.34 -26.67 32.31 o 10 2 1 1133.05 1202.35 64.46 o 11 2 1 1581.96 1687.29 79.64 o 12 2 1 1394.22 1425.74 114.17 o -11 3 1 193.39 234.34 96.88 o -10 3 1 307.61 307.81 60.92 o -9 3 1 0.29 -27.13 26.52 o -8 3 1 7304.26 6942.19 130.45 o -7 3 1 2266.47 2139.33 52.80 o -6 3 1 466.37 492.32 23.36 o -5 3 1 349.15 392.96 22.17 o -4 3 1 9956.65 10454.88 201.54 o -3 3 1 16234.71 16876.78 286.37 o -2 3 1 545.92 567.76 15.76 o -1 3 1 16614.49 15997.82 276.25 o 0 3 1 965.32 915.65 22.49 o 1 3 1 91.42 75.30 9.39 o 2 3 1 12299.62 12209.54 190.85 o 3 3 1 5712.25 5995.42 105.92 o 4 3 1 2301.20 2344.00 48.55 o 5 3 1 110.12 141.90 26.74 o 6 3 1 8781.37 8992.95 160.50 o 7 3 1 142.25 110.17 24.19 o 8 3 1 1690.43 1641.54 50.55 o 9 3 1 1382.13 1234.72 53.29 o 10 3 1 214.33 39.24 85.57 o 11 3 1 302.11 380.06 71.03 o -11 4 1 1387.29 1208.30 130.60 o -10 4 1 134.66 151.61 69.02 o -9 4 1 4343.31 4672.13 183.20 o -8 4 1 1532.63 1574.59 57.43 o -7 4 1 508.06 471.19 28.53 o -6 4 1 937.66 902.53 46.62 o -5 4 1 620.76 544.37 26.00 o -4 4 1 8882.49 8628.08 151.05 o -3 4 1 35.05 51.62 10.09 o -2 4 1 788.46 737.38 23.68 o -1 4 1 15551.25 16085.67 278.93 o 0 4 1 12335.55 11142.64 210.18 o 1 4 1 18174.32 17691.00 306.65 o 2 4 1 2249.69 2645.47 53.02 o 3 4 1 1.78 25.60 16.32 o 4 4 1 2353.82 2398.36 50.61 o 5 4 1 10346.10 9853.86 173.28 o 6 4 1 2156.48 2043.10 51.62 o 7 4 1 2235.10 2154.39 58.23 o 8 4 1 424.98 435.17 37.83 o 9 4 1 6.25 12.82 38.31 o 10 4 1 1439.88 1552.52 115.31 o 11 4 1 310.59 435.97 80.14 o -11 5 1 312.97 305.22 110.88 o -10 5 1 24.40 9.86 52.57 o -9 5 1 15.12 -20.87 51.87 o -8 5 1 647.65 658.56 42.46 o -7 5 1 2747.33 2567.56 108.24 o -6 5 1 2073.86 1961.19 69.16 o -5 5 1 60.42 59.69 23.02 o -4 5 1 469.48 497.93 54.86 o -3 5 1 5995.78 5483.68 101.50 o -2 5 1 11275.22 10222.19 181.53 o -1 5 1 39.82 42.58 13.85 o 0 5 1 14.70 41.79 12.66 o 1 5 1 14.27 28.35 14.14 o 2 5 1 19035.59 18595.24 323.39 o 3 5 1 3083.78 3097.96 63.33 o 4 5 1 2128.61 1942.79 53.04 o 5 5 1 222.21 233.72 40.80 o 6 5 1 61.35 22.66 28.69 o 7 5 1 3205.74 3080.50 81.51 o 8 5 1 39.70 -20.93 36.28 o 9 5 1 3191.44 3088.49 89.72 o 10 5 1 360.04 486.79 59.90 o 11 5 1 39.50 51.53 76.68 o -10 6 1 2351.78 2355.09 163.10 o -9 6 1 561.34 552.86 76.55 o -8 6 1 375.57 438.45 72.40 o -7 6 1 220.33 121.04 43.89 o -6 6 1 250.95 286.66 66.58 o -5 6 1 10107.87 9104.11 214.81 o -4 6 1 636.56 702.47 42.90 o -3 6 1 2459.57 2237.43 57.68 o -2 6 1 1002.57 971.79 32.00 o -1 6 1 1271.45 1146.17 43.84 o 0 6 1 12430.09 11814.74 335.66 o 1 6 1 1459.67 1469.45 48.23 o 2 6 1 860.36 758.04 30.85 o 3 6 1 13.25 54.60 22.61 o 4 6 1 7208.75 6747.67 142.01 o 5 6 1 3372.79 3284.84 90.80 o 6 6 1 2637.21 2471.70 70.83 o 7 6 1 35.56 17.06 34.31 o 8 6 1 6.91 1.11 38.65 o 9 6 1 1116.23 1048.31 56.24 o 10 6 1 76.50 198.58 62.06 o -9 7 1 92.35 167.18 59.89 o -8 7 1 127.92 142.64 64.52 o -7 7 1 1224.31 1189.94 54.23 o -6 7 1 2180.63 1980.78 85.80 o -5 7 1 429.71 483.91 66.78 o -4 7 1 976.51 954.87 70.21 o -3 7 1 3173.76 3088.90 103.50 o -2 7 1 4509.51 4198.39 115.00 o -1 7 1 3336.34 2931.93 77.33 o 0 7 1 218.77 143.77 38.45 o 1 7 1 241.92 331.99 30.60 o 2 7 1 110.49 163.80 27.74 o 3 7 1 4995.65 4522.84 133.58 o 4 7 1 3884.34 3483.91 99.95 o 5 7 1 635.53 696.84 74.79 o 6 7 1 1247.12 1267.76 54.86 o 7 7 1 54.98 79.92 59.63 o 8 7 1 2217.78 2213.74 76.22 o 9 7 1 109.69 168.79 83.37 o -9 8 1 321.74 428.85 118.19 o -8 8 1 35.71 36.73 70.38 o -7 8 1 113.75 62.26 68.09 o -6 8 1 4132.80 3653.97 192.22 o -5 8 1 177.41 130.30 120.23 o -4 8 1 695.46 854.52 94.64 o -3 8 1 25.59 10.36 51.68 o -2 8 1 230.13 257.99 44.00 o -1 8 1 1727.42 1598.86 60.46 o 0 8 1 318.01 303.31 46.43 o 1 8 1 6907.12 6429.04 144.23 o 2 8 1 288.10 385.45 57.71 o 3 8 1 917.98 890.15 56.13 o 4 8 1 3026.91 2872.75 144.21 o 5 8 1 816.74 813.03 115.25 o 6 8 1 648.15 718.51 83.92 o 7 8 1 50.37 10.70 52.05 o 8 8 1 991.41 1015.05 78.09 o 9 8 1 2.33 44.17 63.55 o -8 9 1 76.60 54.88 78.88 o -7 9 1 1121.18 1296.12 132.45 o -6 9 1 2017.84 1958.19 419.82 o -5 9 1 2467.55 2214.47 258.51 o -4 9 1 498.90 542.83 79.39 o -3 9 1 288.86 334.92 46.80 o -2 9 1 0.33 53.56 55.13 o -1 9 1 1396.23 1367.94 67.56 o 0 9 1 68.32 42.86 46.03 o 1 9 1 73.83 85.83 49.56 o 2 9 1 186.51 178.22 46.05 o 3 9 1 165.20 173.25 71.18 o 4 9 1 2537.61 2262.15 229.87 o 5 9 1 1044.19 1129.16 210.44 o 6 9 1 489.37 473.85 84.07 o 7 9 1 387.50 340.98 111.20 o -6 10 1 0.99 47.46 73.60 o -5 10 1 1235.25 1435.65 178.34 o -4 10 1 17.22 44.58 74.70 o -3 10 1 301.61 345.05 55.28 o -2 10 1 81.43 144.59 48.91 o -1 10 1 109.29 274.21 51.14 o 0 10 1 113.69 291.11 59.90 o 1 10 1 232.45 358.02 50.59 o 2 10 1 16.70 70.80 48.42 o 3 10 1 978.10 986.15 66.53 o 4 10 1 54.22 85.91 92.31 o 5 10 1 1517.00 1598.05 114.03 o 6 10 1 9.06 -10.43 65.24 o -4 11 1 11.42 106.52 59.19 o -3 11 1 12.21 103.65 57.82 o -2 11 1 12.00 212.12 117.56 o -1 11 1 670.66 816.51 71.63 o 0 11 1 2.38 108.08 63.55 o 1 11 1 2.82 119.58 51.91 o 2 11 1 251.26 445.06 58.80 o 3 11 1 335.09 473.96 60.96 o 4 11 1 475.06 513.72 121.09 o -12 0 2 118.46 96.60 113.46 o -10 0 2 6068.90 6019.51 267.21 o -8 0 2 1479.33 1479.52 69.84 o -6 0 2 1195.50 1202.72 42.10 o -4 0 2 7455.95 7920.43 177.70 o -2 0 2 4014.95 4407.13 139.36 o 0 0 2 103.35 40.72 17.00 o 2 0 2 22235.38 26254.97 591.45 o 4 0 2 14868.41 15028.72 333.03 o 6 0 2 1598.94 1652.51 52.09 o 8 0 2 664.49 524.85 50.21 o 10 0 2 1074.21 1051.66 166.33 o 12 0 2 1424.33 1372.06 138.32 o -12 1 2 1409.86 1552.41 124.03 o -11 1 2 383.65 508.33 77.72 o -10 1 2 748.27 677.49 68.82 o -9 1 2 189.11 253.24 34.84 o -8 1 2 10.07 -9.20 23.14 o -7 1 2 1124.40 1220.98 37.84 o -6 1 2 7565.53 7330.25 119.68 o -5 1 2 1365.10 1527.63 31.39 o -4 1 2 4614.44 5482.61 88.68 o -3 1 2 40732.03 43585.91 1297.45 o -2 1 2 134200.55 132074.00 3399.91 o -1 1 2 10528.13 11719.49 245.52 o 0 1 2 6313.32 6955.86 118.43 o 1 1 2 324.96 469.66 26.65 o 2 1 2 18785.25 20071.11 397.49 o 3 1 2 15776.98 15010.47 234.18 o 4 1 2 33802.43 34869.26 540.62 o 5 1 2 7593.87 8101.15 130.84 o 6 1 2 1971.92 2068.75 42.78 o 7 1 2 361.94 378.84 25.10 o 8 1 2 11.84 -0.23 29.67 o 9 1 2 572.48 611.70 40.75 o 10 1 2 942.11 1036.27 51.54 o 11 1 2 28.83 -14.90 45.18 o 12 1 2 206.89 183.31 83.83 o -12 2 2 617.43 835.64 88.41 o -11 2 2 310.26 319.21 67.34 o -10 2 2 906.58 916.32 57.77 o -9 2 2 3253.09 3258.77 96.79 o -8 2 2 292.07 247.75 45.83 o -7 2 2 2509.82 2683.57 66.26 o -6 2 2 7467.46 7374.60 172.05 o -5 2 2 1292.12 1259.87 47.02 o -4 2 2 467.27 519.79 34.44 o -3 2 2 15524.39 16015.67 289.31 o -2 2 2 1423.87 1336.24 30.30 o -1 2 2 4294.58 4523.64 72.22 o 0 2 2 1024.20 1007.44 21.71 o 1 2 2 2158.47 2147.99 39.66 o 2 2 2 2154.91 1894.11 33.55 o 3 2 2 3870.63 3916.86 71.13 o 4 2 2 5058.51 5791.75 103.62 o 5 2 2 7.61 46.43 13.32 o 6 2 2 4475.74 4759.39 118.24 o 7 2 2 94.52 88.01 22.51 o 8 2 2 2549.40 2512.64 62.14 o 9 2 2 164.64 187.41 35.26 o 10 2 2 5.02 44.31 40.35 o 11 2 2 188.94 107.56 54.08 o 12 2 2 116.84 133.63 81.72 o -11 3 2 175.97 271.50 98.60 o -9 3 2 1004.90 992.39 74.21 o -8 3 2 435.10 520.35 31.19 o -7 3 2 5027.09 4867.39 94.40 o -6 3 2 50.32 49.06 18.65 o -5 3 2 6906.56 6931.66 123.65 o -4 3 2 12505.91 11990.28 206.08 o -3 3 2 15971.44 15782.83 245.84 o -2 3 2 4395.60 4244.00 69.27 o -1 3 2 90615.03 87720.60 3838.32 o 0 3 2 19.31 15.80 7.50 o 1 3 2 1565.20 1482.97 28.12 o 2 3 2 1337.91 1298.81 26.55 o 3 3 2 44354.01 45871.28 858.74 o 4 3 2 11386.96 11527.10 199.50 o 5 3 2 934.20 915.42 31.29 o 6 3 2 10131.00 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