#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227725.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227725_Fobs loop_ _publ_author_name 'Kalateh, Khadijeh' 'Ahmadi, Roya' 'Amani, Vahid' _publ_section_title ; Dibromido(6-methyl-2,2'-bipyridine-\k^2^N,N')zinc(II) ; _journal_coeditor_code JJ2041 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1241 _journal_volume 66 _journal_year 2010 _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 96.972 _cell_angle_gamma 90.000 _cell_length_a 7.6445 _cell_length_b 9.7487 _cell_length_c 17.8347 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.7242 _[local]_cod_data_source_file jj2041Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH473-2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.50 _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 4 0 0 13875.84 15101.56 97.73 o 6 0 0 614.55 573.93 83.91 o 8 0 0 215.65 160.31 25.41 o 10 0 0 260.85 263.49 37.32 o 1 1 0 1063.07 1127.40 56.65 o 2 1 0 740.65 748.13 62.47 o 3 1 0 4100.59 3251.33 141.45 o 4 1 0 26693.48 27581.00 2303.79 o 5 1 0 6.41 10.51 25.14 o 6 1 0 839.36 879.41 42.27 o 7 1 0 3.31 3.22 21.17 o 8 1 0 967.25 1072.15 87.59 o 9 1 0 13.85 -7.60 19.71 o 10 1 0 11.16 15.39 26.36 o 0 2 0 21199.76 22083.78 824.49 o 1 2 0 502.15 534.04 38.89 o 2 2 0 1891.06 1450.87 36.09 o 3 2 0 11.19 97.32 26.63 o 4 2 0 1865.59 1943.59 81.05 o 5 2 0 142.20 161.39 21.89 o 6 2 0 547.25 519.99 23.21 o 7 2 0 13.88 19.99 19.66 o 8 2 0 0.90 -5.96 21.90 o 9 2 0 46.29 25.18 21.84 o 10 2 0 30.76 18.38 23.11 o 1 3 0 5369.75 4529.81 169.21 o 2 3 0 2244.85 2264.24 87.56 o 3 3 0 252.39 225.45 22.79 o 4 3 0 123.27 162.55 22.26 o 5 3 0 1.24 28.84 19.41 o 6 3 0 948.07 999.94 48.60 o 7 3 0 188.93 174.93 23.13 o 8 3 0 30.85 42.77 18.59 o 9 3 0 69.14 44.01 18.80 o 10 3 0 62.83 63.20 23.31 o 0 4 0 3083.39 3428.75 34.46 o 1 4 0 1950.96 1712.12 127.86 o 2 4 0 9735.61 9293.60 242.76 o 3 4 0 13642.86 12712.41 133.17 o 4 4 0 857.66 915.58 37.23 o 5 4 0 3084.41 3002.79 106.10 o 6 4 0 675.12 644.15 31.11 o 7 4 0 1145.66 1074.23 40.83 o 8 4 0 34.53 51.24 19.55 o 9 4 0 25.39 55.48 17.40 o 1 5 0 18092.79 17493.01 509.69 o 2 5 0 99.61 56.20 20.44 o 3 5 0 1640.58 1531.65 132.16 o 4 5 0 723.09 712.83 34.08 o 5 5 0 612.21 548.84 31.67 o 6 5 0 84.25 76.75 26.13 o 7 5 0 235.89 231.05 19.83 o 8 5 0 89.88 69.29 17.10 o 9 5 0 80.29 60.85 20.58 o 0 6 0 5427.55 4746.67 279.54 o 1 6 0 143.11 134.16 22.98 o 2 6 0 183.92 196.48 18.27 o 3 6 0 2222.79 2095.08 36.14 o 4 6 0 1809.22 1802.37 130.12 o 5 6 0 380.82 384.48 25.08 o 6 6 0 150.30 159.59 56.45 o 7 6 0 328.99 351.73 45.62 o 8 6 0 0.16 -19.01 19.01 o 9 6 0 4.33 -4.89 23.83 o 1 7 0 7.42 34.97 18.69 o 2 7 0 22.95 33.46 16.02 o 3 7 0 19.36 60.90 32.37 o 4 7 0 124.13 131.63 21.68 o 5 7 0 15.87 24.23 21.67 o 6 7 0 145.86 174.33 22.46 o 7 7 0 16.11 71.99 19.73 o 8 7 0 129.69 111.30 38.56 o 0 8 0 24.43 135.22 24.71 o 1 8 0 451.26 419.39 31.74 o 2 8 0 1817.16 1773.06 72.21 o 3 8 0 91.40 73.81 17.12 o 4 8 0 234.54 236.83 42.04 o 5 8 0 315.59 434.70 28.35 o 6 8 0 15.72 14.76 19.84 o 7 8 0 5.34 29.88 33.63 o 8 8 0 75.78 101.01 21.81 o 1 9 0 3.18 17.09 17.79 o 2 9 0 554.84 627.37 51.38 o 3 9 0 52.41 49.51 19.35 o 4 9 0 200.90 264.28 19.97 o 5 9 0 0.07 -17.68 17.68 o 6 9 0 449.12 394.39 50.81 o 7 9 0 24.19 65.20 22.99 o 0 10 0 122.97 138.25 25.76 o 1 10 0 308.38 293.76 28.40 o 2 10 0 796.56 696.33 36.23 o 3 10 0 389.09 442.90 24.53 o 4 10 0 5.40 30.90 17.61 o 5 10 0 8.25 28.12 20.01 o 6 10 0 5.48 59.37 20.41 o 1 11 0 68.14 79.22 33.31 o 2 11 0 6.75 23.87 18.40 o 3 11 0 0.08 47.23 19.70 o 4 11 0 3.05 0.54 15.84 o 5 11 0 33.59 36.51 32.71 o 0 12 0 35.85 25.40 44.87 o 1 12 0 85.79 166.07 28.11 o 2 12 0 2.74 9.78 21.74 o 3 12 0 40.81 19.76 20.93 o 4 12 0 6.55 24.05 20.27 o 1 13 0 8.87 34.38 18.65 o 2 13 0 1.13 -0.55 20.96 o -9 0 1 2.97 5.76 28.66 o -7 0 1 28.63 89.21 27.11 o -5 0 1 4.34 -14.77 45.73 o -3 0 1 296.68 278.97 44.93 o -1 0 1 4971.77 4177.42 62.11 o 1 0 1 2637.24 2475.24 77.42 o 3 0 1 12381.93 10166.28 97.73 o 5 0 1 613.96 540.76 36.69 o 7 0 1 1074.71 1049.95 48.29 o 9 0 1 80.70 74.76 27.88 o -10 1 1 8.52 -19.69 20.79 o -9 1 1 1.33 24.72 20.23 o -8 1 1 21.92 41.67 21.72 o -7 1 1 1335.11 1124.03 61.15 o -6 1 1 626.44 628.63 76.47 o -5 1 1 1157.15 1359.02 60.43 o -4 1 1 7293.40 7443.32 52.98 o -3 1 1 4105.98 4306.26 65.69 o -2 1 1 18552.84 20577.18 624.12 o -1 1 1 24638.53 26579.00 944.22 o 0 1 1 69.75 87.95 23.44 o 1 1 1 6312.97 6658.53 389.86 o 2 1 1 17624.54 14829.58 1061.02 o 3 1 1 10942.49 8950.96 97.73 o 4 1 1 3346.91 3368.62 215.16 o 5 1 1 255.45 235.50 42.33 o 6 1 1 714.43 688.31 53.36 o 7 1 1 18.36 4.22 17.88 o 8 1 1 300.99 345.71 22.69 o 9 1 1 40.06 65.96 21.50 o 10 1 1 34.51 34.80 27.09 o -10 2 1 90.27 80.47 21.90 o -9 2 1 24.94 44.10 22.45 o -8 2 1 596.70 652.94 23.72 o -7 2 1 9.94 7.58 19.64 o -6 2 1 1479.97 1637.96 124.23 o -5 2 1 3074.76 2897.45 174.65 o -4 2 1 218.41 209.09 24.71 o -3 2 1 10975.37 10120.87 536.19 o -2 2 1 351.78 327.38 24.46 o -1 2 1 12671.07 11009.31 507.44 o 0 2 1 22418.84 24747.29 976.51 o 1 2 1 7754.32 7495.06 277.12 o 2 2 1 20298.48 21363.92 2066.69 o 3 2 1 8772.87 8973.51 704.63 o 4 2 1 5991.29 5412.77 79.39 o 5 2 1 39.43 99.40 22.36 o 6 2 1 1064.62 1197.96 64.73 o 7 2 1 2965.94 2768.90 117.85 o 8 2 1 10.91 -19.53 19.53 o 9 2 1 0.49 12.94 20.05 o 10 2 1 25.64 57.34 24.18 o -10 3 1 22.99 72.18 20.90 o -9 3 1 29.43 46.23 20.36 o -8 3 1 84.76 107.75 19.13 o -7 3 1 3067.36 2972.31 112.13 o -6 3 1 247.87 367.82 24.17 o -5 3 1 141.19 167.59 24.48 o -4 3 1 4806.85 4934.14 152.32 o -3 3 1 4526.97 4863.50 302.94 o -2 3 1 2562.75 2983.94 87.35 o -1 3 1 23324.13 21437.08 872.93 o 0 3 1 7669.93 7748.63 246.13 o 1 3 1 9082.58 8537.64 263.75 o 2 3 1 781.26 641.64 44.86 o 3 3 1 17215.62 17120.64 495.02 o 4 3 1 45.85 53.23 20.48 o 5 3 1 1504.24 1414.08 56.34 o 6 3 1 1188.29 1283.79 27.78 o 7 3 1 180.70 205.01 23.10 o 8 3 1 102.31 164.47 19.53 o 9 3 1 8.60 20.04 19.67 o 10 3 1 23.95 6.06 21.98 o -9 4 1 41.68 26.11 20.22 o -8 4 1 5.13 -13.63 23.90 o -7 4 1 22.52 96.57 38.22 o -6 4 1 23.95 66.40 23.06 o -5 4 1 1215.74 1255.39 39.47 o -4 4 1 66.60 79.20 19.23 o -3 4 1 5597.21 5789.79 228.19 o -2 4 1 1.47 56.43 17.34 o -1 4 1 100.49 218.39 21.35 o 0 4 1 2643.70 2770.37 28.21 o 1 4 1 7493.24 7498.41 127.20 o 2 4 1 29.43 90.47 19.72 o 3 4 1 1871.91 2076.28 126.87 o 4 4 1 206.55 238.06 23.44 o 5 4 1 127.60 106.82 22.94 o 6 4 1 219.73 214.62 19.74 o 7 4 1 864.60 867.19 25.53 o 8 4 1 0.08 38.65 18.88 o 9 4 1 2.41 31.24 19.99 o -9 5 1 56.71 37.50 17.92 o -8 5 1 2.88 38.73 18.49 o -7 5 1 63.38 103.70 19.98 o -6 5 1 141.40 144.49 20.80 o -5 5 1 2065.70 1851.48 106.07 o -4 5 1 513.53 458.43 32.05 o -3 5 1 2262.59 2124.17 48.29 o -2 5 1 858.72 720.05 18.75 o -1 5 1 4487.97 4697.49 167.70 o 0 5 1 151.97 185.41 15.79 o 1 5 1 7573.94 6981.36 275.66 o 2 5 1 1410.87 1162.49 39.77 o 3 5 1 639.89 764.14 31.69 o 4 5 1 65.48 97.78 23.39 o 5 5 1 730.50 676.82 28.45 o 6 5 1 215.83 256.13 20.99 o 7 5 1 14.56 48.31 18.10 o 8 5 1 2.76 27.20 20.48 o 9 5 1 1.99 23.86 17.68 o -9 6 1 24.10 96.35 30.11 o -8 6 1 150.26 110.39 22.10 o -7 6 1 139.53 153.17 26.08 o -6 6 1 107.80 137.35 21.65 o -5 6 1 527.83 526.42 43.81 o -4 6 1 32.09 71.62 21.55 o -3 6 1 2705.39 2910.16 77.47 o -2 6 1 0.80 26.59 17.56 o -1 6 1 5667.27 5063.85 129.17 o 0 6 1 1807.82 1624.68 46.49 o 1 6 1 7.93 68.10 19.07 o 2 6 1 174.03 225.76 15.75 o 3 6 1 984.31 1005.86 47.27 o 4 6 1 988.62 899.48 29.51 o 5 6 1 1883.26 1961.14 102.81 o 6 6 1 131.48 153.73 20.48 o 7 6 1 0.95 -21.32 21.32 o 8 6 1 1.21 19.58 19.62 o 9 6 1 167.25 123.17 35.03 o -8 7 1 100.54 79.28 27.19 o -7 7 1 12.82 28.46 20.23 o -6 7 1 16.30 9.53 33.09 o -5 7 1 746.38 830.97 23.38 o -4 7 1 3076.32 2948.23 77.19 o -3 7 1 1016.78 845.43 20.49 o -2 7 1 603.99 639.68 21.23 o -1 7 1 23.47 112.87 39.87 o 0 7 1 3404.34 2967.43 120.88 o 1 7 1 4795.61 3999.05 177.19 o 2 7 1 224.01 234.11 17.98 o 3 7 1 523.94 461.39 32.63 o 4 7 1 48.26 72.66 21.64 o 5 7 1 710.34 680.82 31.83 o 6 7 1 572.22 572.41 37.38 o 7 7 1 38.90 10.48 20.44 o 8 7 1 47.57 95.72 21.49 o -8 8 1 66.96 40.01 22.02 o -7 8 1 74.21 101.73 37.13 o -6 8 1 204.85 193.88 23.13 o -5 8 1 30.68 72.92 21.48 o -4 8 1 7.50 41.76 22.23 o -3 8 1 91.17 40.19 40.46 o -2 8 1 6.77 26.91 19.07 o -1 8 1 467.31 403.79 25.70 o 0 8 1 1911.82 1748.44 66.73 o 1 8 1 123.91 168.02 17.45 o 2 8 1 488.48 491.02 16.97 o 3 8 1 116.46 79.33 18.65 o 4 8 1 1336.68 1210.16 72.74 o 5 8 1 229.93 259.25 23.11 o 6 8 1 2.78 -2.10 24.27 o 7 8 1 13.08 22.05 18.67 o 8 8 1 20.63 45.26 18.03 o -7 9 1 23.24 23.75 17.86 o -6 9 1 8.98 87.87 22.02 o -5 9 1 58.02 85.59 26.16 o -4 9 1 402.58 361.08 24.74 o -3 9 1 284.33 261.10 22.03 o -2 9 1 9.18 53.28 17.81 o -1 9 1 95.64 114.79 18.49 o 0 9 1 343.46 280.07 23.95 o 1 9 1 32.17 33.29 17.83 o 2 9 1 84.25 106.80 16.24 o 3 9 1 25.07 89.09 31.94 o 4 9 1 32.72 54.26 27.90 o 5 9 1 1.11 -9.02 23.05 o 6 9 1 20.55 3.86 19.98 o 7 9 1 6.82 48.70 20.58 o -6 10 1 6.84 16.74 18.41 o -5 10 1 1.84 -19.42 19.42 o -4 10 1 132.08 147.33 34.78 o -3 10 1 2.21 78.71 26.11 o -2 10 1 111.08 175.08 22.46 o -1 10 1 27.55 45.17 18.40 o 0 10 1 33.40 10.05 17.79 o 1 10 1 129.55 88.85 18.35 o 2 10 1 285.24 458.22 29.16 o 3 10 1 4.71 47.53 18.29 o 4 10 1 0.53 29.70 29.52 o 5 10 1 79.62 69.91 25.07 o 6 10 1 30.01 59.62 20.43 o -5 11 1 28.53 113.80 22.59 o -4 11 1 3.14 12.08 18.44 o -3 11 1 9.44 0.18 21.88 o -2 11 1 466.02 525.95 24.56 o -1 11 1 15.02 21.00 19.60 o 0 11 1 0.96 33.82 18.24 o 1 11 1 240.33 267.67 19.21 o 2 11 1 81.79 88.32 18.23 o 3 11 1 1.50 10.11 24.91 o 4 11 1 37.98 58.13 31.05 o 5 11 1 6.56 -18.55 18.55 o -4 12 1 0.10 -9.34 22.36 o -3 12 1 75.24 153.28 27.68 o -2 12 1 27.39 30.37 23.50 o -1 12 1 61.34 104.44 17.50 o 0 12 1 0.03 0.40 27.06 o 1 12 1 0.37 34.26 17.96 o 2 12 1 105.33 51.88 19.20 o 3 12 1 6.06 22.02 20.01 o 4 12 1 2.13 -5.35 18.23 o -2 13 1 31.91 18.60 22.91 o -1 13 1 0.10 9.46 18.71 o 0 13 1 20.54 51.06 24.28 o 1 13 1 32.11 22.20 16.93 o 2 13 1 7.30 25.61 25.56 o -10 0 2 0.24 12.86 38.69 o -8 0 2 2641.51 2741.38 452.42 o -6 0 2 1970.89 1819.44 40.45 o -4 0 2 21564.71 19533.77 98.09 o -2 0 2 3991.43 3958.74 84.76 o 0 0 2 8106.96 11011.68 269.48 o 2 0 2 117989.07 86946.77 296.42 o 4 0 2 1801.19 1496.79 52.00 o 6 0 2 4235.45 3357.94 51.37 o 8 0 2 771.53 793.60 142.13 o 10 0 2 19.49 -3.13 35.93 o -10 1 2 62.22 55.34 19.41 o -9 1 2 0.98 -12.20 19.77 o -8 1 2 92.79 93.19 25.25 o -7 1 2 149.72 184.67 28.06 o -6 1 2 104.01 101.94 26.36 o -5 1 2 869.64 1017.44 33.13 o -4 1 2 11347.23 12384.19 712.64 o -3 1 2 1638.98 1833.08 187.80 o -2 1 2 16687.31 17027.53 447.43 o -1 1 2 346.09 256.82 19.01 o 0 1 2 32346.38 36808.28 1482.66 o 1 1 2 1655.94 1289.93 135.63 o 2 1 2 156.94 172.36 31.31 o 3 1 2 181.45 221.28 28.69 o 4 1 2 12910.39 11868.61 541.79 o 5 1 2 939.31 775.74 63.59 o 6 1 2 5262.83 4579.06 331.75 o 7 1 2 90.14 113.62 21.51 o 8 1 2 5.22 13.42 20.15 o 9 1 2 42.06 58.05 20.88 o 10 1 2 161.99 152.29 23.23 o -10 2 2 6.62 29.39 21.52 o -9 2 2 42.77 31.94 22.47 o -8 2 2 542.29 579.29 34.01 o -7 2 2 43.41 74.23 23.68 o -6 2 2 252.34 213.26 20.91 o -5 2 2 124.40 138.14 22.96 o -4 2 2 2711.51 2900.84 165.63 o -3 2 2 143.92 110.96 22.01 o -2 2 2 4434.44 4180.09 144.30 o -1 2 2 25.75 220.05 17.41 o 0 2 2 239.76 174.13 20.54 o 1 2 2 5533.69 5567.26 326.94 o 2 2 2 5951.45 5938.81 455.96 o 3 2 2 1548.88 1368.52 126.88 o 4 2 2 1848.49 2036.35 139.26 o 5 2 2 269.90 210.08 31.50 o 6 2 2 201.57 196.33 27.22 o 7 2 2 277.50 303.14 35.59 o 8 2 2 138.82 249.04 57.58 o 9 2 2 0.82 16.44 21.87 o 10 2 2 70.02 90.26 29.11 o -10 3 2 1.69 4.62 22.02 o -9 3 2 3.37 4.15 20.32 o -8 3 2 48.94 79.24 17.27 o -7 3 2 555.78 467.99 22.86 o -6 3 2 6.44 24.55 23.00 o -5 3 2 254.00 246.13 31.43 o -4 3 2 884.08 947.31 27.86 o -3 3 2 1443.08 1236.61 45.01 o -2 3 2 6112.59 5840.82 122.56 o -1 3 2 266.28 290.07 15.70 o 0 3 2 222.18 447.18 26.89 o 1 3 2 204.11 257.27 20.32 o 2 3 2 14833.88 14005.01 387.52 o 3 3 2 8294.13 6974.18 615.96 o 4 3 2 299.20 429.52 26.09 o 5 3 2 113.08 118.94 26.31 o 6 3 2 1710.43 1674.23 82.90 o 7 3 2 185.00 194.86 31.62 o 8 3 2 27.37 57.07 24.43 o 9 3 2 4.36 20.94 18.83 o -10 4 2 69.74 31.77 50.48 o -9 4 2 68.61 38.04 19.29 o -8 4 2 90.52 56.07 22.22 o -7 4 2 249.94 307.17 28.07 o -6 4 2 1130.51 1234.64 31.19 o -5 4 2 573.15 486.31 22.82 o -4 4 2 275.47 229.42 22.05 o -3 4 2 5689.61 5462.44 261.46 o -2 4 2 4262.73 4814.59 133.01 o -1 4 2 21585.36 19405.42 1142.34 o 0 4 2 438.23 462.10 27.43 o 1 4 2 4905.81 4419.66 163.33 o 2 4 2 374.76 451.39 68.82 o 3 4 2 6567.95 6108.39 424.44 o 4 4 2 130.10 171.38 23.38 o 5 4 2 202.58 295.26 35.19 o 6 4 2 183.01 228.94 18.21 o 7 4 2 398.82 376.09 21.36 o 8 4 2 8.06 50.01 21.08 o 9 4 2 116.40 109.36 21.74 o -9 5 2 107.19 109.47 22.42 o -8 5 2 2.71 22.21 22.96 o -7 5 2 1534.66 1360.23 57.17 o -6 5 2 235.23 325.83 29.02 o -5 5 2 1793.41 1885.08 110.21 o -4 5 2 418.47 336.86 38.32 o -3 5 2 5089.75 4915.66 87.01 o -2 5 2 881.67 913.02 30.59 o -1 5 2 30.74 229.04 39.58 o 0 5 2 7003.27 6148.58 203.60 o 1 5 2 1477.54 1785.96 34.75 o 2 5 2 2441.11 2460.23 85.39 o 3 5 2 9892.34 8733.78 335.27 o 4 5 2 1231.45 1099.30 38.28 o 5 5 2 860.33 898.04 20.50 o 6 5 2 438.29 395.58 19.91 o 7 5 2 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