#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203005.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_2203005_Fobs loop_ _publ_author_name 'Sarkar, Moloy' 'Samanta, Anunay' _publ_section_title ; 10,10'-Dibromo-9,9'-bianthryl ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1764 _journal_page_last o1765 _journal_volume 59 _journal_year 2003 _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 124.590 _cell_angle_gamma 90.000 _cell_length_a 24.8180 _cell_length_b 20.6770 _cell_length_c 14.4730 _exptl_crystal_F_000 3048.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file ww6131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dibromo bianthryl ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1100.75 _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,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+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 _refln_sint/lambda 2 0 0 78519.37 78519.37 280.21 o 0.04895 4 0 0 293381.56 293381.56 541.65 o 0.09789 6 0 0 39299.34 39299.34 198.24 o 0.14684 8 0 0 187437.64 187437.64 432.94 o 0.19578 10 0 0 40060.39 40060.39 200.15 o 0.24473 12 0 0 1621.96 1621.96 40.27 o 0.29368 14 0 0 10021.97 10021.97 100.11 o 0.34262 16 0 0 6591.52 6591.52 81.19 o 0.39157 18 0 0 1316.68 1316.68 36.29 o 0.44051 20 0 0 3671.89 3671.89 60.60 o 0.48946 22 0 0 298.30 298.30 17.27 o 0.53841 24 0 0 1533.01 1533.01 39.15 o 0.58735 26 0 0 8.72 8.72 2.95 o 0.63630 1 1 0 1271.52 1271.52 35.66 o 0.03440 3 1 0 8230.62 8230.62 90.72 o 0.07730 5 1 0 2581.81 2581.81 50.81 o 0.12473 7 1 0 1183.02 1183.02 34.39 o 0.17301 9 1 0 1198.43 1198.43 34.62 o 0.22158 11 1 0 1161.25 1161.25 34.08 o 0.27029 13 1 0 1519.69 1519.69 38.98 o 0.31907 15 1 0 3496.35 3496.35 59.13 o 0.36789 17 1 0 20.83 20.83 4.56 o 0.41674 19 1 0 533.52 533.52 23.10 o 0.46562 21 1 0 100.17 100.17 10.01 o 0.51450 23 1 0 779.53 779.53 27.92 o 0.56340 25 1 0 514.35 514.35 22.68 o 0.61230 0 2 0 4710.86 4710.86 68.64 o 0.04836 2 2 0 3236.83 3236.83 56.89 o 0.06881 4 2 0 58327.22 58327.22 241.51 o 0.10919 6 2 0 11913.25 11913.25 109.15 o 0.15460 8 2 0 16527.44 16527.44 128.56 o 0.20167 10 2 0 21.95 21.95 4.69 o 0.24946 12 2 0 23098.62 23098.62 151.98 o 0.29763 14 2 0 956.01 956.01 30.92 o 0.34602 16 2 0 4998.72 4998.72 70.70 o 0.39454 18 2 0 1966.62 1966.62 44.35 o 0.44316 20 2 0 1982.61 1982.61 44.53 o 0.49184 22 2 0 33.97 33.97 5.83 o 0.54057 24 2 0 123.71 123.71 11.12 o 0.58934 26 2 0 18.89 18.89 4.35 o 0.63813 1 3 0 18881.32 18881.32 137.41 o 0.07656 3 3 0 262.17 262.17 16.19 o 0.10321 5 3 0 128177.73 128177.73 358.02 o 0.14225 7 3 0 20016.14 20016.14 141.48 o 0.18604 9 3 0 207.89 207.89 14.42 o 0.23190 11 3 0 8012.64 8012.64 89.51 o 0.27881 13 3 0 492.51 492.51 22.19 o 0.32631 15 3 0 5041.68 5041.68 71.00 o 0.37419 17 3 0 78.07 78.07 8.84 o 0.42232 19 3 0 4737.92 4737.92 68.83 o 0.47061 21 3 0 250.94 250.94 15.84 o 0.51903 23 3 0 380.50 380.50 19.51 o 0.56753 25 3 0 3.08 3.08 1.76 o 0.61611 0 4 0 200986.14 200986.14 448.31 o 0.09672 2 4 0 38246.70 38246.70 195.57 o 0.10840 4 4 0 1211659.75 1211659.75 1100.75 o 0.13762 6 4 0 83886.68 83886.68 289.63 o 0.17583 8 4 0 13587.36 13587.36 116.56 o 0.21837 10 4 0 27666.80 27666.80 166.33 o 0.26315 12 4 0 48057.64 48057.64 219.22 o 0.30919 14 4 0 3395.78 3395.78 58.27 o 0.35601 16 4 0 8505.20 8505.20 92.22 o 0.40334 18 4 0 1015.06 1015.06 31.86 o 0.45101 20 4 0 1894.18 1894.18 43.52 o 0.49893 22 4 0 158.05 158.05 12.57 o 0.54703 24 4 0 302.42 302.42 17.39 o 0.59526 26 4 0 48.36 48.36 6.95 o 0.64361 1 5 0 2168.24 2168.24 46.56 o 0.12336 3 5 0 89623.75 89623.75 299.37 o 0.14145 5 5 0 1534.65 1534.65 39.17 o 0.17202 7 5 0 65660.35 65660.35 256.24 o 0.20968 9 5 0 3480.23 3480.23 58.99 o 0.25126 11 5 0 362.73 362.73 19.05 o 0.29511 13 5 0 1226.58 1226.58 35.02 o 0.34035 15 5 0 134.91 134.91 11.62 o 0.38649 17 5 0 478.87 478.87 21.88 o 0.43325 19 5 0 1944.08 1944.08 44.09 o 0.48045 21 5 0 356.78 356.78 18.89 o 0.52796 23 5 0 150.75 150.75 12.28 o 0.57572 25 5 0 208.92 208.92 14.45 o 0.62366 0 6 0 14302.85 14302.85 119.59 o 0.14509 2 6 0 1455.03 1455.03 38.14 o 0.15312 4 6 0 65905.09 65905.09 256.72 o 0.17502 6 6 0 34134.46 34134.46 184.76 o 0.20643 8 6 0 47862.39 47862.39 218.77 o 0.24368 10 6 0 10910.76 10910.76 104.45 o 0.28450 12 6 0 2897.41 2897.41 53.83 o 0.32756 14 6 0 4165.71 4165.71 64.54 o 0.37208 16 6 0 2703.49 2703.49 52.00 o 0.41758 18 6 0 73.25 73.25 8.56 o 0.46379 20 6 0 977.48 977.48 31.26 o 0.51051 22 6 0 875.81 875.81 29.59 o 0.55761 24 6 0 562.33 562.33 23.71 o 0.60501 1 7 0 1536.57 1536.57 39.20 o 0.17103 3 7 0 53657.09 53657.09 231.64 o 0.18451 5 7 0 29.44 29.44 5.43 o 0.20887 7 7 0 230.67 230.67 15.19 o 0.24083 9 7 0 35921.28 35921.28 189.53 o 0.27779 11 7 0 2435.23 2435.23 49.35 o 0.31800 13 7 0 1098.28 1098.28 33.14 o 0.36038 15 7 0 4470.39 4470.39 66.86 o 0.40424 17 7 0 11.75 11.75 3.43 o 0.44916 19 7 0 1675.88 1675.88 40.94 o 0.49484 21 7 0 19.83 19.83 4.45 o 0.54109 23 7 0 1311.51 1311.51 36.21 o 0.58778 25 7 0 0.96 0.96 0.98 o 0.63481 0 8 0 215428.73 215428.73 464.14 o 0.19345 2 8 0 106066.55 106066.55 325.68 o 0.19955 4 8 0 4755.87 4755.87 68.96 o 0.21681 6 8 0 48932.57 48932.57 221.21 o 0.24287 8 8 0 247425.58 247425.58 497.42 o 0.27523 10 8 0 12284.74 12284.74 110.84 o 0.31195 12 8 0 2921.05 2921.05 54.05 o 0.35167 14 8 0 11054.16 11054.16 105.14 o 0.39346 16 8 0 19965.50 19965.50 141.30 o 0.43675 18 8 0 1326.50 1326.50 36.42 o 0.48112 20 8 0 915.23 915.23 30.25 o 0.52630 22 8 0 129.77 129.77 11.39 o 0.57210 24 8 0 405.63 405.63 20.14 o 0.61839 1 9 0 2914.58 2914.58 53.99 o 0.21900 3 9 0 19620.55 19620.55 140.07 o 0.22968 5 9 0 1650.03 1650.03 40.62 o 0.24967 7 9 0 9481.22 9481.22 97.37 o 0.27697 9 9 0 215.49 215.49 14.68 o 0.30964 11 9 0 5456.63 5456.63 73.87 o 0.34617 13 9 0 537.52 537.52 23.18 o 0.38546 15 9 0 458.72 458.72 21.42 o 0.42676 17 9 0 35.11 35.11 5.93 o 0.46952 19 9 0 9.75 9.75 3.12 o 0.51340 21 9 0 1129.08 1129.08 33.60 o 0.55811 23 9 0 14.97 14.97 3.87 o 0.60349 0 10 0 33371.98 33371.98 182.68 o 0.24181 2 10 0 3892.25 3892.25 62.39 o 0.24672 4 10 0 25411.06 25411.06 159.41 o 0.26088 6 10 0 5264.94 5264.94 72.56 o 0.28290 8 10 0 14147.05 14147.05 118.94 o 0.31113 10 10 0 1463.93 1463.93 38.26 o 0.34404 12 10 0 7948.05 7948.05 89.15 o 0.38042 14 10 0 3.35 3.35 1.83 o 0.41936 16 10 0 90.88 90.88 9.53 o 0.46022 18 10 0 1227.26 1227.26 35.03 o 0.50252 20 10 0 1998.03 1998.03 44.70 o 0.54593 22 10 0 83.78 83.78 9.15 o 0.59022 24 10 0 135.40 135.40 11.64 o 0.63518 1 11 0 11741.61 11741.61 108.36 o 0.26712 3 11 0 1538.94 1538.94 39.23 o 0.27594 5 11 0 1679.82 1679.82 40.99 o 0.29279 7 11 0 13820.20 13820.20 117.56 o 0.31639 9 11 0 1606.27 1606.27 40.08 o 0.34535 11 11 0 364.37 364.37 19.09 o 0.37845 13 11 0 24053.33 24053.33 155.09 o 0.41469 15 11 0 227.31 227.31 15.08 o 0.45333 17 11 0 922.13 922.13 30.37 o 0.49380 19 11 0 1208.24 1208.24 34.76 o 0.53569 21 11 0 104.73 104.73 10.23 o 0.57869 23 11 0 401.23 401.23 20.03 o 0.62256 0 12 0 12691.72 12691.72 112.66 o 0.29017 2 12 0 32730.92 32730.92 180.92 o 0.29427 4 12 0 50576.62 50576.62 224.89 o 0.30624 6 12 0 7453.40 7453.40 86.33 o 0.32521 8 12 0 380.07 380.07 19.50 o 0.35005 10 12 0 14244.13 14244.13 119.35 o 0.37960 12 12 0 90893.02 90893.02 301.48 o 0.41285 14 12 0 1739.48 1739.48 41.71 o 0.44899 16 12 0 1472.18 1472.18 38.37 o 0.48737 18 12 0 788.12 788.12 28.07 o 0.52750 20 12 0 3136.91 3136.91 56.01 o 0.56901 22 12 0 45.45 45.45 6.74 o 0.61162 1 13 0 15167.02 15167.02 123.15 o 0.31531 3 13 0 1018.00 1018.00 31.91 o 0.32282 5 13 0 3186.32 3186.32 56.45 o 0.33733 7 13 0 5785.32 5785.32 76.06 o 0.35800 9 13 0 191.23 191.23 13.83 o 0.38384 11 13 0 109.23 109.23 10.45 o 0.41387 13 13 0 2.22 2.22 1.49 o 0.44726 15 13 0 205.57 205.57 14.34 o 0.48330 17 13 0 1214.29 1214.29 34.85 o 0.52145 19 13 0 1056.21 1056.21 32.50 o 0.56128 21 13 0 38.72 38.72 6.22 o 0.60245 23 13 0 0.61 0.61 0.78 o 0.64471 0 14 0 22663.07 22663.07 150.54 o 0.33854 2 14 0 18020.52 18020.52 134.24 o 0.34206 4 14 0 10251.50 10251.50 101.25 o 0.35241 6 14 0 1435.28 1435.28 37.89 o 0.36901 8 14 0 5525.47 5525.47 74.33 o 0.39107 10 14 0 224.72 224.72 14.99 o 0.41773 12 14 0 1303.57 1303.57 36.10 o 0.44817 14 14 0 967.36 967.36 31.10 o 0.48166 16 14 0 3665.82 3665.82 60.55 o 0.51762 18 14 0 788.07 788.07 28.07 o 0.55557 20 14 0 10.54 10.54 3.25 o 0.59513 22 14 0 415.12 415.12 20.37 o 0.63599 1 15 0 276.11 276.11 16.62 o 0.36354 3 15 0 10680.45 10680.45 103.35 o 0.37007 5 15 0 2436.18 2436.18 49.36 o 0.38280 7 15 0 2222.42 2222.42 47.14 o 0.40114 9 15 0 24.43 24.43 4.94 o 0.42436 11 15 0 1491.14 1491.14 38.62 o 0.45170 13 15 0 115.70 115.70 10.76 o 0.48248 15 15 0 450.92 450.92 21.23 o 0.51607 17 15 0 3554.43 3554.43 59.62 o 0.55196 19 15 0 2.90 2.90 1.70 o 0.58973 21 15 0 1309.49 1309.49 36.19 o 0.62904 0 16 0 6591.84 6591.84 81.19 o 0.38690 2 16 0 10577.04 10577.04 102.84 o 0.38998 4 16 0 3308.41 3308.41 57.52 o 0.39909 6 16 0 9147.49 9147.49 95.64 o 0.41383 8 16 0 27621.87 27621.87 166.20 o 0.43362 10 16 0 2914.02 2914.02 53.98 o 0.45780 12 16 0 2.88 2.88 1.70 o 0.48573 14 16 0 1356.94 1356.94 36.84 o 0.51680 16 16 0 16729.53 16729.53 129.34 o 0.55047 18 16 0 440.19 440.19 20.98 o 0.58630 20 16 0 255.79 255.79 15.99 o 0.62391 1 17 0 1463.80 1463.80 38.26 o 0.41181 3 17 0 308.60 308.60 17.57 o 0.41759 5 17 0 13310.18 13310.18 115.37 o 0.42891 7 17 0 6.86 6.86 2.62 o 0.44535 9 17 0 115.86 115.86 10.76 o 0.46637 11 17 0 1052.87 1052.87 32.45 o 0.49138 13 17 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1865.51 1865.51 43.19 o 0.50542 8 20 0 2824.54 2824.54 53.15 o 0.52175 10 20 0 2025.02 2025.02 45.00 o 0.54202 12 20 0 4025.17 4025.17 63.44 o 0.56581 14 20 0 694.06 694.06 26.35 o 0.59269 16 20 0 0.63 0.63 0.79 o 0.62227 1 21 0 3816.22 3816.22 61.78 o 0.50840 3 21 0 36.33 36.33 6.03 o 0.51309 5 21 0 80.52 80.52 8.97 o 0.52234 7 21 0 1201.57 1201.57 34.66 o 0.53592 9 21 0 406.95 406.95 20.17 o 0.55352 11 21 0 810.87 810.87 28.48 o 0.57475 13 21 0 2.01 2.01 1.42 o 0.59924 15 21 0 62.64 62.64 7.91 o 0.62660 0 22 0 1181.34 1181.34 34.37 o 0.53199 2 22 0 1282.92 1282.92 35.82 o 0.53423 4 22 0 775.38 775.38 27.85 o 0.54092 6 22 0 711.33 711.33 26.67 o 0.55188 8 22 0 1338.62 1338.62 36.59 o 0.56687 10 22 0 393.85 393.85 19.85 o 0.58558 12 22 0 901.18 901.18 30.02 o 0.60766 14 22 0 5.75 5.75 2.40 o 0.63277 1 23 0 2183.66 2183.66 46.73 o 0.55671 3 23 0 29.84 29.84 5.46 o 0.56099 5 23 0 750.48 750.48 27.39 o 0.56947 7 23 0 458.34 458.34 21.41 o 0.58195 9 23 0 498.79 498.79 22.33 o 0.59819 11 23 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