#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216973.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_2216973_Fobs loop_ _publ_author_name 'Bojan, R. Vilma' 'Varga, Richard A.' 'Silvestru, Cristian' _publ_section_title ; N,N-Bis(2-bromoethyl)aniline ; _journal_coeditor_code CF2168 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o86 _journal_volume 64 _journal_year 2008 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.68200 _cell_length_b 13.9260 _cell_length_c 12.2150 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file cf2168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 184rich Fdd2 R = 0.04 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.10 _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 1/4-x,1/4+y,1/4+z 3/4+x,3/4-y,1/4+z x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/4-x,3/4+y,3/4+z 3/4+x,1/4-y,3/4+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 3/4-x,1/4+y,3/4+z 1/4+x,3/4-y,3/4+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 3/4-x,3/4+y,1/4+z 1/4+x,1/4-y,1/4+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 _refln_sint/lambda 4 0 0 90959.31 90959.31 301.59 o 0.14618 8 0 0 32.05 32.05 5.66 o 0.29235 12 0 0 7804.69 7804.69 88.34 o 0.43853 16 0 0 14.32 14.32 3.78 o 0.58471 2 2 0 49454.71 49454.71 222.38 o 0.10246 4 2 0 133913.25 133913.25 365.94 o 0.16286 6 2 0 1307.40 1307.40 36.16 o 0.23073 8 2 0 48738.64 48738.64 220.77 o 0.30104 10 2 0 2937.41 2937.41 54.20 o 0.37243 12 2 0 2934.73 2934.73 54.17 o 0.44437 14 2 0 143.88 143.88 12.00 o 0.51664 16 2 0 2.90 2.90 1.70 o 0.58910 0 4 0 20960.80 20960.80 144.78 o 0.14362 2 4 0 98102.53 98102.53 313.21 o 0.16114 4 4 0 85689.35 85689.35 292.73 o 0.20492 6 4 0 3224.29 3224.29 56.78 o 0.26211 8 4 0 482.39 482.39 21.96 o 0.32573 10 4 0 231.21 231.21 15.21 o 0.39265 12 4 0 23.48 23.48 4.85 o 0.46145 14 4 0 30.31 30.31 5.51 o 0.53140 16 4 0 898.24 898.24 29.97 o 0.60209 2 6 0 933.23 933.23 30.55 o 0.22749 4 6 0 639.14 639.14 25.28 o 0.26034 6 6 0 33436.87 33436.87 182.86 o 0.30738 8 6 0 7461.36 7461.36 86.38 o 0.36315 10 6 0 2177.63 2177.63 46.67 o 0.42421 12 6 0 3104.34 3104.34 55.72 o 0.48859 14 6 0 712.12 712.12 26.69 o 0.55513 16 6 0 161.48 161.48 12.71 o 0.62313 0 8 0 17853.65 17853.65 133.62 o 0.28723 2 8 0 24821.95 24821.95 157.55 o 0.29639 4 8 0 422.33 422.33 20.55 o 0.32229 6 8 0 10758.71 10758.71 103.72 o 0.36136 8 8 0 862.92 862.92 29.38 o 0.40985 10 8 0 344.46 344.46 18.56 o 0.46481 12 8 0 1355.22 1355.22 36.81 o 0.52423 14 8 0 122.17 122.17 11.05 o 0.58674 2 10 0 1188.50 1188.50 34.47 o 0.36640 4 10 0 4919.90 4919.90 70.14 o 0.38766 6 10 0 420.58 420.58 20.51 o 0.42070 8 10 0 1609.51 1609.51 40.12 o 0.46301 10 10 0 5306.85 5306.85 72.85 o 0.51231 12 10 0 3.55 3.55 1.89 o 0.56676 14 10 0 560.21 560.21 23.67 o 0.62503 0 12 0 421.98 421.98 20.54 o 0.43085 2 12 0 5183.76 5183.76 72.00 o 0.43700 4 12 0 327.98 327.98 18.11 o 0.45497 6 12 0 2125.32 2125.32 46.10 o 0.48343 8 12 0 2815.89 2815.89 53.06 o 0.52067 10 12 0 186.56 186.56 13.66 o 0.56496 12 12 0 219.75 219.75 14.82 o 0.61477 2 14 0 191.55 191.55 13.84 o 0.50794 4 14 0 352.04 352.04 18.76 o 0.52348 6 14 0 3335.16 3335.16 57.75 o 0.54840 8 14 0 22.00 22.00 4.69 o 0.58149 10 14 0 312.43 312.43 17.68 o 0.62146 0 16 0 10.55 10.55 3.25 o 0.57447 2 16 0 1884.90 1884.90 43.42 o 0.57910 4 16 0 519.05 519.05 22.78 o 0.59277 6 16 0 27.77 27.77 5.27 o 0.61489 8 16 0 55.66 55.66 7.46 o 0.64458 1 1 1 24357.52 24357.52 156.07 o 0.06558 3 1 1 60098.36 60098.36 245.15 o 0.12241 5 1 1 39250.42 39250.42 198.12 o 0.19066 7 1 1 11184.00 11184.00 105.75 o 0.26154 9 1 1 7809.92 7809.92 88.37 o 0.33338 11 1 1 1176.38 1176.38 34.30 o 0.40566 13 1 1 1713.27 1713.27 41.39 o 0.47819 15 1 1 954.06 954.06 30.89 o 0.55086 17 1 1 137.61 137.61 11.73 o 0.62364 1 3 1 64615.78 64615.78 254.20 o 0.12088 3 3 1 15887.25 15887.25 126.04 o 0.15905 5 3 1 7691.95 7691.95 87.70 o 0.21602 7 3 1 19950.70 19950.70 141.25 o 0.28056 9 3 1 2653.44 2653.44 51.51 o 0.34850 11 3 1 6282.00 6282.00 79.26 o 0.41818 13 3 1 1646.20 1646.20 40.57 o 0.48885 15 3 1 35.87 35.87 5.99 o 0.56015 17 3 1 272.90 272.90 16.52 o 0.63185 1 5 1 52231.34 52231.34 228.54 o 0.18772 3 5 1 7941.25 7941.25 89.11 o 0.21430 5 5 1 21741.10 21741.10 147.45 o 0.25940 7 5 1 275.24 275.24 16.59 o 0.31519 9 5 1 7549.53 7549.53 86.89 o 0.37693 11 5 1 3383.27 3383.27 58.17 o 0.44215 13 5 1 3.13 3.13 1.77 o 0.50951 15 5 1 460.79 460.79 21.47 o 0.57826 17 5 1 7.00 7.00 2.65 o 0.64797 1 7 1 16988.30 16988.30 130.34 o 0.25725 3 7 1 41994.42 41994.42 204.93 o 0.27724 5 7 1 2617.32 2617.32 51.16 o 0.31341 7 7 1 11188.34 11188.34 105.77 o 0.36094 9 7 1 6023.58 6023.58 77.61 o 0.41595 11 7 1 114.94 114.94 10.72 o 0.47585 13 7 1 1011.13 1011.13 31.80 o 0.53902 15 7 1 19.25 19.25 4.39 o 0.60442 1 9 1 14468.21 14468.21 120.28 o 0.32776 3 9 1 2267.31 2267.31 47.62 o 0.34367 5 9 1 18220.21 18220.21 134.98 o 0.37347 7 9 1 6591.71 6591.71 81.19 o 0.41416 9 9 1 514.64 514.64 22.69 o 0.46289 11 9 1 1293.49 1293.49 35.97 o 0.51738 13 9 1 22.91 22.91 4.79 o 0.57601 15 9 1 70.88 70.88 8.42 o 0.63763 1 11 1 2847.55 2847.55 53.36 o 0.39874 3 11 1 6645.42 6645.42 81.52 o 0.41192 5 11 1 2234.35 2234.35 47.27 o 0.43709 7 11 1 1446.02 1446.02 38.03 o 0.47233 9 11 1 1247.44 1247.44 35.32 o 0.51559 11 11 1 10.02 10.02 3.16 o 0.56502 13 11 1 365.55 365.55 19.12 o 0.61916 1 13 1 1881.31 1881.31 43.37 o 0.46997 3 13 1 1609.70 1609.70 40.12 o 0.48120 5 13 1 169.32 169.32 13.01 o 0.50291 7 13 1 1004.92 1004.92 31.70 o 0.53383 9 13 1 298.51 298.51 17.28 o 0.57246 11 13 1 474.05 474.05 21.77 o 0.61736 1 15 1 903.49 903.49 30.06 o 0.54135 3 15 1 68.85 68.85 8.30 o 0.55113 5 15 1 530.43 530.43 23.03 o 0.57018 7 15 1 136.70 136.70 11.69 o 0.59763 9 15 1 311.33 311.33 17.64 o 0.63238 1 17 1 94.39 94.39 9.72 o 0.61283 3 17 1 179.59 179.59 13.40 o 0.62149 5 17 1 76.44 76.44 8.74 o 0.63845 2 0 2 30948.04 30948.04 175.92 o 0.10975 6 0 2 70502.41 70502.41 265.52 o 0.23405 10 0 2 16593.02 16593.02 128.81 o 0.37450 14 0 2 473.31 473.31 21.76 o 0.51813 0 2 2 2509.45 2509.45 50.09 o 0.10890 2 2 2 159230.55 159230.55 399.04 o 0.13115 4 2 2 4672.68 4672.68 68.36 o 0.18228 6 2 2 18499.70 18499.70 136.01 o 0.24482 8 2 2 2081.82 2081.82 45.63 o 0.31198 10 2 2 533.17 533.17 23.09 o 0.38132 12 2 2 241.30 241.30 15.53 o 0.45185 14 2 2 834.50 834.50 28.89 o 0.52308 16 2 2 0.89 0.89 0.94 o 0.59476 2 4 2 9945.36 9945.36 99.73 o 0.18075 4 4 2 3276.49 3276.49 57.24 o 0.22067 6 4 2 31639.00 31639.00 177.87 o 0.27460 8 4 2 3685.79 3685.79 60.71 o 0.33586 10 4 2 8883.12 8883.12 94.25 o 0.40109 12 4 2 1138.39 1138.39 33.74 o 0.46866 14 4 2 695.55 695.55 26.37 o 0.53767 16 4 2 98.44 98.44 9.92 o 0.60763 0 6 2 60616.38 60616.38 246.20 o 0.23046 2 6 2 40258.66 40258.66 200.65 o 0.24177 4 6 2 21547.99 21547.99 146.79 o 0.27291 6 6 2 3524.90 3524.90 59.37 o 0.31810 8 6 2 1103.40 1103.40 33.22 o 0.37226 10 6 2 631.41 631.41 25.13 o 0.43204 12 6 2 231.88 231.88 15.23 o 0.49540 14 6 2 622.16 622.16 24.94 o 0.56113 16 6 2 81.51 81.51 9.03 o 0.62849 2 8 2 4428.59 4428.59 66.55 o 0.30748 4 8 2 9844.78 9844.78 99.22 o 0.33252 6 8 2 8135.06 8135.06 90.19 o 0.37052 8 8 2 8469.63 8469.63 92.03 o 0.41794 10 8 2 2088.97 2088.97 45.71 o 0.47197 12 8 2 1490.16 1490.16 38.60 o 0.53058 14 8 2 42.72 42.72 6.54 o 0.59242 0 10 2 19794.11 19794.11 140.69 o 0.36826 2 10 2 2032.37 2032.37 45.08 o 0.37544 4 10 2 9396.91 9396.91 96.94 o 0.39621 6 10 2 74.65 74.65 8.64 o 0.42859 8 10 2 1168.27 1168.27 34.18 o 0.47020 10 10 2 835.42 835.42 28.90 o 0.51881 12 10 2 93.18 93.18 9.65 o 0.57265 14 10 2 285.86 285.86 16.91 o 0.63037 2 12 2 116.73 116.73 10.80 o 0.44461 4 12 2 1581.44 1581.44 39.77 o 0.46228 6 12 2 443.55 443.55 21.06 o 0.49032 8 12 2 2118.29 2118.29 46.02 o 0.52707 10 12 2 20.55 20.55 4.53 o 0.57086 12 12 2 834.37 834.37 28.89 o 0.62020 0 14 2 2339.53 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3 3540.68 3540.68 59.50 o 0.42788 5 11 3 862.57 862.57 29.37 o 0.45216 7 11 3 1404.53 1404.53 37.48 o 0.48631 9 11 3 1127.90 1127.90 33.58 o 0.52843 11 11 3 14.32 14.32 3.78 o 0.57676 13 11 3 428.24 428.24 20.69 o 0.62989 1 13 3 806.29 806.29 28.40 o 0.48402 3 13 3 1183.10 1183.10 34.40 o 0.49493 5 13 3 1240.27 1240.27 35.22 o 0.51607 7 13 3 1272.41 1272.41 35.67 o 0.54624 9 13 3 167.43 167.43 12.94 o 0.58405 11 13 3 446.27 446.27 21.13 o 0.62812 1 15 3 991.32 991.32 31.49 o 0.55359 3 15 3 755.94 755.94 27.49 o 0.56316 5 15 3 359.57 359.57 18.96 o 0.58182 7 15 3 3.26 3.26 1.81 o 0.60874 9 15 3 286.35 286.35 16.92 o 0.64289 1 17 3 140.40 140.40 11.85 o 0.62367 3 17 3 178.42 178.42 13.36 o 0.63218 5 17 3 40.33 40.33 6.35 o 0.64886 0 0 4 174811.16 174811.16 418.10 o 0.16373 4 0 4 56440.08 56440.08 237.57 o 0.21949 8 0 4 3424.49 3424.49 58.52 o 0.33508 12 0 4 1175.00 1175.00 34.28 o 0.46810 16 0 4 300.95 300.95 17.35 o 0.60720 2 2 4 1276.87 1276.87 35.73 o 0.19315 4 2 4 31513.20 31513.20 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