#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215788.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_2215788_Fobs loop_ _publ_author_name 'Fuks, Gad' 'Saffon, Nathalie' 'Bourissou, Didier' 'Bertrand, Guy' _publ_section_title ; 2,2,4,4-Tetrabromo-1,1,3,3-tetramethylcyclodiborazane ; _journal_coeditor_code BR2057 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4476 _journal_volume 63 _journal_year 2007 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.074 _cell_angle_gamma 90.000 _cell_length_a 11.1089 _cell_length_b 8.7842 _cell_length_c 6.9077 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7524 _[local]_cod_data_source_file br2057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gad04m in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.90 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 12499.63 11912.02 764.05 o 4 0 0 2239.82 2543.06 146.70 o 6 0 0 2639.35 2574.43 152.09 o 8 0 0 907.45 1006.43 51.27 o 10 0 0 86.80 94.88 46.38 o 12 0 0 20.78 -7.78 22.44 o 1 1 0 4844.13 5225.80 150.86 o 3 1 0 1385.79 1400.25 54.21 o 5 1 0 204.63 199.88 10.38 o 7 1 0 5897.28 6299.27 207.02 o 9 1 0 4477.08 4934.80 215.13 o 11 1 0 1677.05 1782.20 75.91 o 0 2 0 42395.64 40009.30 1961.48 o 2 2 0 38095.98 38172.02 1326.30 o 4 2 0 55.07 87.40 14.53 o 6 2 0 1392.98 1362.55 41.85 o 8 2 0 808.44 871.85 31.68 o 10 2 0 158.05 170.21 13.54 o 12 2 0 54.14 26.00 14.92 o 1 3 0 267.75 287.53 13.34 o 3 3 0 3482.39 3802.80 101.91 o 5 3 0 744.43 829.34 44.34 o 7 3 0 3747.62 4066.93 120.43 o 9 3 0 4026.57 4477.99 142.26 o 11 3 0 1117.79 1195.17 54.53 o 0 4 0 38000.94 30404.30 2700.63 o 2 4 0 14355.77 14540.96 384.54 o 4 4 0 147.03 200.84 13.57 o 6 4 0 667.47 687.91 23.16 o 8 4 0 1093.43 1190.27 40.88 o 10 4 0 0.83 8.03 8.87 o 12 4 0 4.34 1.84 16.56 o 1 5 0 600.67 585.48 25.96 o 3 5 0 1130.25 1136.68 31.54 o 5 5 0 379.56 353.99 21.63 o 7 5 0 2001.14 2193.65 76.44 o 9 5 0 2935.26 3156.94 148.62 o 11 5 0 599.45 641.85 41.08 o 0 6 0 15513.42 14680.33 965.09 o 2 6 0 8464.26 8636.23 247.65 o 4 6 0 52.89 65.60 5.38 o 6 6 0 528.39 568.22 38.34 o 8 6 0 296.82 370.06 18.23 o 10 6 0 80.16 104.84 16.13 o 1 7 0 377.87 404.98 26.21 o 3 7 0 375.93 385.01 14.50 o 5 7 0 38.61 43.00 7.07 o 7 7 0 1777.07 1818.84 79.52 o 9 7 0 838.00 882.88 54.88 o 0 8 0 9256.79 9298.53 614.31 o 2 8 0 2152.74 2252.05 85.28 o 4 8 0 222.16 203.65 15.82 o 6 8 0 449.33 470.34 29.54 o 8 8 0 88.94 155.17 20.86 o 1 9 0 308.54 320.17 21.85 o 3 9 0 98.47 87.08 15.60 o 5 9 0 33.43 45.24 9.87 o 7 9 0 515.53 546.63 42.27 o 0 10 0 2271.18 2347.20 166.64 o 2 10 0 1446.91 1438.69 69.98 o 4 10 0 1.20 7.26 16.96 o 6 10 0 40.12 85.15 20.47 o 1 11 0 0.80 19.38 10.62 o 3 11 0 185.69 180.58 21.54 o -12 0 1 353.06 370.54 45.70 o -10 0 1 248.12 300.53 22.67 o -8 0 1 26.51 39.47 8.73 o -6 0 1 35.69 35.83 6.31 o -4 0 1 19279.87 17099.95 1250.05 o -2 0 1 1425.55 1422.89 72.01 o 0 0 1 1420.74 1666.87 112.58 o 2 0 1 25860.39 27299.13 1221.84 o 4 0 1 29424.60 31499.00 1170.21 o 6 0 1 8601.10 9082.99 338.18 o 8 0 1 299.78 377.52 42.53 o 10 0 1 40.65 18.21 19.48 o -13 1 1 601.97 763.20 72.51 o -11 1 1 1226.58 1405.17 59.33 o -9 1 1 262.13 326.23 14.63 o -7 1 1 6854.79 7602.41 202.68 o -5 1 1 27365.37 26024.72 1091.79 o -3 1 1 15823.78 15576.43 539.69 o -1 1 1 4514.29 4976.23 158.19 o 1 1 1 2328.41 2338.74 62.35 o 3 1 1 3.34 6.68 2.25 o 5 1 1 1263.49 1456.21 40.00 o 7 1 1 1093.57 1192.67 37.56 o 9 1 1 131.79 130.37 17.08 o 11 1 1 534.46 517.22 40.16 o -12 2 1 244.58 195.09 16.29 o -10 2 1 30.83 38.42 8.90 o -8 2 1 292.79 303.24 16.64 o -6 2 1 1983.32 1894.95 56.60 o -4 2 1 3462.69 3072.78 119.39 o -2 2 1 14672.19 15233.54 406.18 o 0 2 1 339.27 340.31 15.29 o 2 2 1 20024.28 19159.73 506.25 o 4 2 1 23411.39 23439.78 893.83 o 6 2 1 8710.66 9165.38 266.05 o 8 2 1 120.54 148.36 10.09 o 10 2 1 14.48 6.67 20.02 o -13 3 1 621.01 747.63 61.92 o -11 3 1 716.92 796.40 54.35 o -9 3 1 33.18 43.27 7.76 o -7 3 1 8206.57 8718.32 253.81 o -5 3 1 12553.93 12090.35 324.67 o -3 3 1 18868.33 18879.28 495.89 o -1 3 1 626.45 726.83 21.74 o 1 3 1 428.92 421.62 13.70 o 3 3 1 114.74 92.57 5.26 o 5 3 1 1319.73 1465.36 44.59 o 7 3 1 602.20 660.50 23.33 o 9 3 1 28.81 13.22 14.64 o 11 3 1 636.50 679.67 72.82 o -12 4 1 86.82 56.29 12.11 o -10 4 1 21.89 28.50 8.51 o -8 4 1 69.34 62.53 7.21 o -6 4 1 556.93 574.47 17.97 o -4 4 1 4728.80 4475.86 133.46 o -2 4 1 4645.77 4715.08 135.18 o 0 4 1 117.85 125.60 6.38 o 2 4 1 8928.04 8542.25 225.16 o 4 4 1 21084.40 19761.09 587.89 o 6 4 1 3575.68 3783.87 112.25 o 8 4 1 513.28 594.53 26.91 o 10 4 1 134.97 135.94 17.33 o -11 5 1 414.21 506.06 37.09 o -9 5 1 43.87 43.45 8.66 o -7 5 1 3909.47 3878.26 115.14 o -5 5 1 10352.93 10475.10 277.74 o -3 5 1 7513.39 7379.58 209.05 o -1 5 1 492.49 519.27 19.25 o 1 5 1 161.02 135.05 9.18 o 3 5 1 235.55 229.86 8.56 o 5 5 1 1335.57 1326.47 50.09 o 7 5 1 229.87 247.46 15.37 o 9 5 1 12.28 12.55 14.21 o -10 6 1 21.13 28.15 9.81 o -8 6 1 80.10 70.47 8.79 o -6 6 1 569.50 591.76 23.13 o -4 6 1 1739.83 1679.09 58.67 o -2 6 1 2853.23 2799.94 80.06 o 0 6 1 30.76 31.83 6.40 o 2 6 1 6135.10 6090.47 298.55 o 4 6 1 8472.43 8455.40 294.42 o 6 6 1 3515.28 3622.69 256.83 o 8 6 1 24.43 24.14 13.87 o 10 6 1 1.11 -15.32 15.32 o -9 7 1 92.08 91.31 10.49 o -7 7 1 1866.20 1868.19 90.39 o -5 7 1 4721.42 4585.95 147.31 o -3 7 1 3377.51 3198.21 92.50 o -1 7 1 533.45 553.67 24.58 o 1 7 1 469.53 451.42 65.64 o 3 7 1 24.02 26.27 6.55 o 5 7 1 120.58 111.13 14.21 o 7 7 1 484.24 497.23 58.08 o 9 7 1 84.94 104.99 26.75 o -10 8 1 79.81 80.32 16.09 o -8 8 1 11.48 17.45 9.18 o -6 8 1 17.79 37.41 10.10 o -4 8 1 1655.98 1687.26 55.19 o -2 8 1 495.06 526.79 24.73 o 0 8 1 44.47 54.93 11.97 o 2 8 1 3198.67 3291.49 122.45 o 4 8 1 3814.63 3984.58 415.77 o 6 8 1 1377.25 1433.91 164.49 o 8 8 1 38.24 20.48 18.59 o -7 9 1 608.29 610.02 28.62 o -5 9 1 2347.41 2139.83 79.03 o -3 9 1 1025.24 973.96 40.61 o -1 9 1 260.97 257.39 15.60 o 1 9 1 116.46 128.05 12.33 o 3 9 1 17.27 9.99 15.22 o 5 9 1 235.37 226.88 24.30 o 7 9 1 67.14 34.56 20.13 o -6 10 1 144.71 189.12 16.53 o -4 10 1 204.26 231.70 21.93 o -2 10 1 509.75 501.28 31.31 o 0 10 1 14.98 4.76 9.12 o 2 10 1 777.17 787.26 44.75 o 4 10 1 1698.78 1711.28 137.80 o -3 11 1 770.72 743.87 57.99 o -1 11 1 6.78 18.48 12.57 o 1 11 1 8.05 13.84 15.64 o 3 11 1 9.93 34.37 24.43 o -14 0 2 24.84 -7.34 22.64 o -12 0 2 609.83 595.73 59.71 o -10 0 2 5783.66 6566.09 348.65 o -8 0 2 334.60 325.38 29.69 o -6 0 2 63.62 72.73 6.87 o -4 0 2 418.32 506.83 24.41 o -2 0 2 5212.27 5099.67 246.64 o 0 0 2 16725.86 16663.22 813.79 o 2 0 2 7262.21 8136.33 303.07 o 4 0 2 15.50 34.59 6.17 o 6 0 2 3821.62 4164.75 192.59 o 8 0 2 5284.67 5581.40 268.43 o 10 0 2 904.00 835.26 87.68 o -13 1 2 36.03 37.59 18.16 o -11 1 2 313.25 392.94 19.59 o -9 1 2 7024.86 7678.89 265.01 o -7 1 2 5716.31 5299.93 167.15 o -5 1 2 5.55 10.22 4.90 o -3 1 2 20419.29 20685.82 565.25 o -1 1 2 28482.13 28591.33 899.16 o 1 1 2 18973.84 20139.40 530.74 o 3 1 2 1269.26 1328.85 36.28 o 5 1 2 17.31 35.99 5.84 o 7 1 2 33.02 68.79 11.28 o 9 1 2 623.81 590.61 34.55 o -12 2 2 1373.73 1370.34 87.13 o -10 2 2 2486.24 2473.28 108.53 o -8 2 2 1974.25 1844.52 55.85 o -6 2 2 423.40 389.37 12.92 o -4 2 2 1.08 3.80 2.52 o -2 2 2 5810.87 6081.44 193.36 o 0 2 2 7403.71 7226.34 249.86 o 2 2 2 9645.88 9865.31 261.26 o 4 2 2 4.38 3.49 3.76 o 6 2 2 3304.02 3456.12 101.88 o 8 2 2 4404.76 4551.11 181.70 o 10 2 2 1063.94 1079.43 70.32 o -13 3 2 114.87 126.86 14.72 o -11 3 2 590.32 679.92 38.59 o -9 3 2 3706.53 3585.63 106.65 o -7 3 2 7298.60 6884.95 182.49 o -5 3 2 295.35 323.08 11.55 o -3 3 2 10776.46 11383.19 303.87 o -1 3 2 24417.56 23333.94 736.96 o 1 3 2 10468.37 9933.53 419.88 o 3 3 2 1691.92 1658.63 45.16 o 5 3 2 24.84 16.80 6.37 o 7 3 2 157.82 191.60 18.31 o 9 3 2 266.58 300.20 22.29 o -12 4 2 721.38 698.08 61.66 o -10 4 2 2551.70 2398.12 73.19 o -8 4 2 786.83 733.83 28.28 o -6 4 2 152.96 145.71 7.58 o -4 4 2 35.32 41.48 4.10 o -2 4 2 1012.37 867.82 26.36 o 0 4 2 11635.40 11416.11 448.51 o 2 4 2 2192.69 2040.56 54.88 o 4 4 2 371.20 376.36 14.17 o 6 4 2 3629.17 3542.11 121.54 o 8 4 2 2563.71 2712.48 95.08 o 10 4 2 868.06 911.21 45.43 o -11 5 2 233.39 254.38 15.35 o -9 5 2 3139.29 3248.77 105.90 o -7 5 2 3293.28 3133.74 102.47 o -5 5 2 66.53 67.47 6.10 o -3 5 2 5530.44 5448.40 156.71 o -1 5 2 14803.25 14713.63 438.41 o 1 5 2 5250.28 4987.49 197.12 o 3 5 2 1327.80 1259.43 38.65 o 5 5 2 27.29 28.95 7.98 o 7 5 2 61.91 74.98 11.44 o 9 5 2 260.25 253.35 23.91 o -12 6 2 522.29 484.26 44.62 o -10 6 2 1171.83 1123.08 41.03 o -8 6 2 622.02 551.06 22.81 o -6 6 2 106.26 92.55 7.13 o -4 6 2 3.44 9.24 4.94 o -2 6 2 1496.97 1494.55 51.31 o 0 6 2 2890.16 2879.57 85.78 o 2 6 2 3318.43 3313.31 108.83 o 4 6 2 14.16 31.56 10.83 o 6 6 2 1116.98 1112.47 49.29 o 8 6 2 2039.34 2219.12 161.77 o -11 7 2 96.88 139.17 18.45 o -9 7 2 1594.88 1719.29 59.08 o -7 7 2 1615.86 1653.09 55.92 o -5 7 2 0.07 -3.53 5.76 o -3 7 2 4156.18 3946.22 113.67 o -1 7 2 4347.39 4349.88 160.22 o 1 7 2 4546.10 4494.85 450.19 o 3 7 2 140.66 116.62 15.96 o 5 7 2 19.92 -0.59 15.44 o 7 7 2 4.43 -8.76 14.59 o -10 8 2 1017.17 947.48 37.71 o -8 8 2 55.46 39.56 9.41 o -6 8 2 2.56 3.83 8.59 o -4 8 2 51.92 48.01 7.53 o -2 8 2 792.57 775.77 33.03 o 0 8 2 1361.94 1400.61 54.49 o 2 8 2 1091.76 1141.58 57.96 o 4 8 2 12.55 -7.33 15.26 o 6 8 2 696.60 670.32 71.31 o -9 9 2 903.35 1026.79 51.97 o -7 9 2 495.29 590.57 30.61 o -5 9 2 0.04 1.50 8.99 o -3 9 2 1319.00 1284.67 51.71 o -1 9 2 2396.55 2312.58 87.60 o 1 9 2 1130.05 1254.04 62.54 o 3 9 2 240.25 211.80 54.10 o 5 9 2 1.91 11.09 18.75 o -6 10 2 43.83 55.76 11.61 o -4 10 2 5.24 7.88 15.02 o -2 10 2 159.91 165.32 14.64 o 0 10 2 581.56 661.50 38.68 o 2 10 2 402.95 388.41 36.72 o 4 10 2 0.87 -11.18 30.64 o -3 11 2 334.61 323.92 26.74 o -1 11 2 753.63 748.45 65.91 o 1 11 2 455.66 461.01 33.04 o -14 0 3 1358.37 1439.39 87.43 o -12 0 3 674.54 738.82 42.91 o -10 0 3 151.75 122.77 13.10 o -8 0 3 5369.95 4944.15 225.96 o -6 0 3 10135.78 10018.20 377.61 o -4 0 3 2203.39 2598.85 120.26 o -2 0 3 35.95 44.01 4.01 o 0 0 3 266.87 344.38 20.87 o 2 0 3 3419.72 3655.03 137.60 o 4 0 3 6431.81 6871.38 257.21 o 6 0 3 1673.90 1894.89 147.34 o 8 0 3 166.40 190.29 37.45 o -13 1 3 19.04 61.14 12.83 o -11 1 3 291.28 365.37 16.33 o -9 1 3 433.13 425.92 18.75 o -7 1 3 3619.33 3274.24 95.95 o -5 1 3 18908.17 17805.82 474.30 o -3 1 3 19126.20 18787.29 535.30 o -1 1 3 4.78 14.16 2.73 o 1 1 3 5242.09 5327.15 140.83 o 3 1 3 10099.21 10413.07 273.84 o 5 1 3 3467.07 3440.84 117.43 o 7 1 3 851.63 807.34 97.75 o 9 1 3 30.39 -24.93 24.93 o -14 2 3 543.55 536.52 50.27 o -12 2 3 1487.21 1524.66 110.49 o -10 2 3 0.22 -6.89 6.89 o -8 2 3 4096.25 3824.51 111.92 o -6 2 3 7766.04 7853.52 228.64 o -4 2 3 4078.86 4470.68 131.10 o -2 2 3 524.95 552.50 18.73 o 0 2 3 904.09 1019.42 37.09 o 2 2 3 3082.43 3028.46 91.38 o 4 2 3 4745.40 5017.64 168.86 o 6 2 3 2166.24 2281.42 92.50 o 8 2 3 23.00 11.87 35.13 o -13 3 3 11.02 -11.27 14.18 o -11 3 3 567.98 676.06 36.35 o -9 3 3 82.06 86.47 7.01 o -7 3 3 1966.40 1818.48 49.86 o -5 3 3 16199.32 16201.02 472.46 o -3 3 3 10650.22 10516.55 332.76 o -1 3 3 360.53 380.65 17.03 o 1 3 3 6312.99 6141.14 251.59 o 3 3 3 5796.59 5405.81 183.43 o 5 3 3 3877.32 3738.21 127.35 o 7 3 3 364.25 354.58 38.64 o 9 3 3 90.14 85.63 40.28 o -12 4 3 819.01 801.59 33.77 o -10 4 3 0.04 -4.55 9.45 o -8 4 3 2022.26 1834.50 50.96 o -6 4 3 8554.53 8185.42 217.00 o -4 4 3 341.34 384.56 16.08 o -2 4 3 459.47 558.25 19.81 o 0 4 3 32.11 33.12 7.64 o 2 4 3 3751.33 3519.35 106.14 o 4 4 3 2643.95 2553.76 88.40 o 6 4 3 1625.91 1630.12 61.80 o 8 4 3 26.13 23.95 18.17 o -13 5 3 0.83 23.98 15.04 o -11 5 3 228.49 268.24 19.29 o -9 5 3 83.22 100.71 9.61 o -7 5 3 975.20 972.03 36.19 o -5 5 3 11150.85 11189.97 294.85 o -3 5 3 5616.81 5656.62 151.39 o -1 5 3 155.80 153.71 8.63 o 1 5 3 3390.52 3113.36 124.87 o 3 5 3 4086.17 3741.07 128.62 o 5 5 3 2001.16 1767.26 82.55 o 7 5 3 375.69 371.06 32.19 o -12 6 3 531.59 563.66 25.66 o -10 6 3 3.89 9.74 8.88 o -8 6 3 1681.19 1561.15 57.96 o -6 6 3 2847.22 2811.89 81.67 o -4 6 3 1325.71 1401.43 42.26 o -2 6 3 136.71 150.48 13.66 o 0 6 3 368.44 338.15 24.39 o 2 6 3 953.78 913.93 39.56 o 4 6 3 2071.72 1872.91 66.92 o 6 6 3 783.14 685.89 35.37 o -11 7 3 82.85 128.88 15.92 o -9 7 3 140.76 155.46 12.07 o -7 7 3 1069.04 1101.86 51.40 o -5 7 3 3360.97 3401.48 98.27 o -3 7 3 4693.16 4774.23 137.49 o -1 7 3 20.62 22.94 7.93 o 1 7 3 1081.94 1205.19 59.95 o 3 7 3 2316.52 2090.76 99.06 o 5 7 3 1025.12 907.82 97.61 o -10 8 3 38.88 40.80 11.05 o -8 8 3 909.71 827.35 31.57 o -6 8 3 1370.24 1314.96 44.34 o -4 8 3 389.55 394.91 18.09 o -2 8 3 3.95 6.01 12.59 o 0 8 3 49.91 31.78 28.43 o 2 8 3 613.75 614.51 50.04 o 4 8 3 887.71 793.50 96.45 o -9 9 3 57.31 63.65 12.80 o -7 9 3 268.85 290.49 18.02 o -5 9 3 2050.14 2177.74 70.60 o -3 9 3 1194.06 1200.26 62.88 o -1 9 3 13.63 26.36 14.40 o 1 9 3 577.19 548.83 34.91 o 3 9 3 971.37 963.11 139.06 o -6 10 3 636.14 602.66 28.29 o -4 10 3 121.53 119.45 27.20 o -2 10 3 5.82 6.91 16.32 o 0 10 3 41.40 28.22 16.37 o 2 10 3 188.08 199.45 36.47 o -3 11 3 469.55 495.92 35.86 o -14 0 4 97.67 151.60 21.14 o -12 0 4 1215.12 1035.97 96.05 o -10 0 4 5422.86 4710.83 301.80 o -8 0 4 5744.66 5300.88 200.66 o -6 0 4 298.91 277.76 23.44 o -4 0 4 4359.85 4410.44 167.24 o -2 0 4 8505.75 9167.62 401.13 o 0 0 4 664.38 690.39 28.35 o 2 0 4 394.87 372.17 23.13 o 4 0 4 279.66 347.89 37.07 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