#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:58:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180881 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/21/2102125.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_2102125_Fobs loop_ _publ_author_name 'Britton, Doyle' 'Noland, Wayland E.' 'Pinnow, Matthew J.' _publ_section_title ; Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 822 _journal_page_last 827 _journal_volume 56 _journal_year 2000 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _exptl_crystal_F_000 688.00 _cod_data_source_file bk0072Cl2sup2.hkl _cod_data_source_block Cl2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' temp in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4188.58 4002.58 84.95 o 4 0 0 1536.28 1659.83 37.84 o 6 0 0 780.71 778.25 20.47 o 8 0 0 31492.62 29580.71 605.24 o 10 0 0 9039.22 8945.00 187.42 o 12 0 0 858.61 843.58 51.82 o 14 0 0 2057.37 2070.70 110.77 o 16 0 0 6682.34 6284.58 135.05 o 18 0 0 1218.49 1278.81 49.35 o 20 0 0 1680.92 1689.18 62.38 o 1 1 0 0.86 6.65 2.02 o 3 1 0 1437.87 1356.94 22.22 o 5 1 0 203.04 239.17 6.52 o 7 1 0 705.85 713.46 13.70 o 9 1 0 895.68 1062.63 19.16 o 11 1 0 19.00 28.75 4.14 o 13 1 0 0.06 0.81 4.43 o 15 1 0 117.91 117.13 6.45 o 17 1 0 926.23 1022.91 37.34 o 19 1 0 245.78 264.95 14.21 o 0 2 0 3143.25 2917.18 52.88 o 2 2 0 9675.75 9508.50 126.86 o 4 2 0 1269.97 1268.52 21.19 o 6 2 0 2050.73 2060.93 32.90 o 8 2 0 968.47 869.46 16.11 o 10 2 0 3469.85 3361.02 52.35 o 12 2 0 6.67 3.98 3.76 o 14 2 0 3852.67 3855.27 67.66 o 16 2 0 452.15 423.55 13.19 o 18 2 0 416.18 424.96 15.48 o 20 2 0 62.33 75.13 9.93 o 1 3 0 1860.50 1671.60 24.80 o 3 3 0 6.84 15.32 2.78 o 5 3 0 1046.53 1004.04 18.78 o 7 3 0 6819.91 7298.18 112.79 o 9 3 0 290.48 335.62 8.61 o 11 3 0 1329.04 1444.76 25.06 o 13 3 0 264.66 260.07 8.24 o 15 3 0 35.33 41.63 8.80 o 17 3 0 52.07 71.86 7.17 o 19 3 0 7.15 22.44 6.52 o 0 4 0 2236.68 2060.87 50.94 o 2 4 0 1086.12 1114.29 18.43 o 4 4 0 56025.13 55614.75 801.04 o 6 4 0 12280.92 11440.46 167.52 o 8 4 0 13.11 12.74 3.57 o 10 4 0 9.07 5.09 3.60 o 12 4 0 6902.28 6426.27 96.78 o 14 4 0 3482.08 3391.50 77.96 o 16 4 0 331.68 307.96 11.16 o 18 4 0 162.29 163.69 9.15 o 20 4 0 256.45 267.80 14.33 o 1 5 0 175.04 191.50 4.74 o 3 5 0 835.32 820.46 13.88 o 5 5 0 78.42 76.25 3.76 o 7 5 0 271.54 320.43 8.14 o 9 5 0 1162.53 1355.64 26.16 o 11 5 0 1.47 9.40 3.88 o 13 5 0 245.03 247.09 8.01 o 15 5 0 195.85 200.48 9.75 o 17 5 0 2.30 4.67 7.26 o 19 5 0 7.52 13.41 7.19 o 0 6 0 2057.91 1896.58 36.11 o 2 6 0 0.09 18.74 3.03 o 4 6 0 7602.75 7448.46 102.64 o 6 6 0 7899.87 8471.18 113.87 o 8 6 0 1998.36 1995.04 32.46 o 10 6 0 726.50 641.20 13.36 o 12 6 0 1819.30 1729.24 29.41 o 14 6 0 5490.22 5260.80 93.47 o 16 6 0 233.86 239.85 10.28 o 18 6 0 1019.65 981.48 23.51 o 20 6 0 17.12 12.40 17.88 o 1 7 0 1015.77 978.39 14.55 o 3 7 0 7698.88 7859.35 108.13 o 5 7 0 126.19 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0 3080.77 2987.65 56.32 o 16 10 0 3.25 11.37 7.81 o 18 10 0 1426.99 1393.55 38.25 o 1 11 0 0.03 1.71 2.83 o 3 11 0 2411.70 2651.85 39.64 o 5 11 0 73.68 81.85 4.79 o 7 11 0 2003.47 2087.64 31.15 o 9 11 0 38.08 38.44 5.81 o 11 11 0 24.46 27.83 5.36 o 13 11 0 212.95 203.90 18.08 o 15 11 0 385.03 427.96 16.33 o 17 11 0 653.28 558.76 20.77 o 0 12 0 0.94 6.80 4.37 o 2 12 0 836.40 849.81 15.36 o 4 12 0 15283.21 14793.82 201.67 o 6 12 0 5973.17 5834.27 90.39 o 8 12 0 77.06 70.68 6.50 o 10 12 0 192.85 193.09 9.10 o 12 12 0 2268.99 2142.09 42.11 o 14 12 0 1235.07 1224.09 29.53 o 16 12 0 241.24 222.10 13.09 o 18 12 0 87.68 77.90 10.26 o 1 13 0 47.19 58.60 4.13 o 3 13 0 271.13 265.95 7.69 o 5 13 0 98.36 111.80 6.11 o 7 13 0 130.16 128.16 7.52 o 9 13 0 172.04 172.71 8.69 o 11 13 0 298.26 308.81 11.39 o 13 13 0 28.16 34.28 6.53 o 15 13 0 38.40 24.61 8.24 o 17 13 0 126.86 139.53 13.87 o 0 14 0 622.70 676.09 23.77 o 2 14 0 804.49 756.59 14.49 o 4 14 0 2119.48 2141.21 33.16 o 6 14 0 5694.35 5734.32 101.11 o 8 14 0 1300.07 1372.97 35.38 o 10 14 0 166.43 157.57 8.62 o 12 14 0 340.64 313.05 11.84 o 14 14 0 2021.06 2006.39 50.59 o 16 14 0 238.47 236.07 13.83 o 1 15 0 86.54 101.88 5.64 o 3 15 0 483.98 487.28 12.71 o 5 15 0 299.79 297.86 9.37 o 7 15 0 20.67 18.02 5.66 o 9 15 0 149.64 121.32 15.40 o 11 15 0 546.35 640.86 17.45 o 13 15 0 0.17 16.86 7.76 o 15 15 0 1.98 2.45 8.14 o 0 16 0 18771.79 19019.62 331.53 o 2 16 0 3606.81 3780.28 55.47 o 4 16 0 194.33 197.46 7.96 o 6 16 0 36.39 41.79 6.22 o 8 16 0 9526.84 9440.43 163.55 o 10 16 0 1087.19 1060.42 24.64 o 12 16 0 303.34 333.37 15.85 o 14 16 0 53.38 45.85 9.25 o 16 16 0 700.36 638.72 37.23 o 1 17 0 977.42 973.73 18.04 o 3 17 0 209.82 235.48 7.99 o 5 17 0 108.20 116.21 7.80 o 7 17 0 14.75 11.40 7.01 o 9 17 0 38.64 42.84 13.08 o 11 17 0 742.58 717.38 59.04 o 13 17 0 98.93 112.78 10.90 o 15 17 0 589.66 602.95 22.38 o 0 18 0 779.49 841.51 41.73 o 2 18 0 59.38 55.76 5.30 o 4 18 0 6.53 3.98 5.48 o 6 18 0 20.18 26.30 6.24 o 8 18 0 1143.94 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235.62 19.31 o -18 0 1 1072.00 1025.01 42.46 o -16 0 1 1090.14 1142.44 44.81 o -14 0 1 17467.58 16513.89 342.04 o -12 0 1 873.87 878.38 24.03 o -10 0 1 1.01 2.48 4.06 o -8 0 1 6977.40 6525.17 139.85 o -6 0 1 48914.06 50523.54 1083.72 o -4 0 1 3931.53 3836.89 86.68 o -2 0 1 5819.84 5933.13 177.08 o 0 0 1 147.49 149.69 7.19 o 2 0 1 195162.22 218720.89 4440.27 o 4 0 1 7273.11 6618.44 139.04 o 6 0 1 1743.89 1714.65 39.96 o 8 0 1 56.52 70.34 6.68 o 10 0 1 5996.82 5957.26 127.23 o 12 0 1 4273.12 4285.65 93.78 o 14 0 1 2674.02 2777.09 95.95 o 16 0 1 1088.13 1101.29 45.51 o 18 0 1 1213.52 1167.95 45.32 o -21 1 1 53.46 73.06 10.22 o -19 1 1 45.54 34.24 8.38 o -17 1 1 550.93 517.37 18.89 o -15 1 1 1160.60 1135.51 46.24 o -13 1 1 102.17 115.40 6.01 o -11 1 1 35.17 38.65 3.87 o -9 1 1 0.57 4.01 2.74 o -7 1 1 1187.98 1293.27 28.35 o -5 1 1 1050.04 1067.40 19.55 o -3 1 1 29.02 41.76 5.20 o -1 1 1 2082.17 2108.82 43.56 o 1 1 1 147.98 169.20 5.86 o 3 1 1 144.57 153.01 5.34 o 5 1 1 127.98 147.25 5.49 o 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