#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235948.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_2235948_Fobs loop_ _publ_author_name 'Dehghanpour, Saeed' 'Mahmoudi, Ali' _publ_section_title ; Dibromido{2-[(4-fluorophenyl)iminomethyl]pyridine-\k^2^N,N'}zinc ; _journal_coeditor_code PV2564 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1113 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.052 _cell_angle_gamma 90.000 _cell_length_a 7.7351 _cell_length_b 9.5372 _cell_length_c 18.5011 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file pv2564Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.14 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 956.90 915.33 25.50 o 2 0 0 5078.53 5350.30 101.36 o 3 0 0 93.74 59.46 35.43 o 4 0 0 79544.65 79398.56 1289.62 o 5 0 0 455.24 362.93 50.00 o 6 0 0 4626.56 4410.23 130.73 o 7 0 0 10.48 -3.67 56.28 o 8 0 0 20906.16 19564.90 401.01 o 9 0 0 218.82 350.34 84.10 o 1 1 0 9657.17 10232.56 104.64 o 2 1 0 9164.20 9796.94 105.16 o 3 1 0 21914.28 22401.06 213.78 o 4 1 0 967.43 1122.27 36.26 o 5 1 0 1105.47 1190.74 42.10 o 6 1 0 183.00 225.76 53.22 o 7 1 0 5123.67 5232.41 113.85 o 8 1 0 199.42 262.56 53.47 o 9 1 0 309.09 296.27 59.21 o 0 2 0 89487.33 93374.53 1366.59 o 1 2 0 720.93 797.52 30.74 o 2 2 0 2402.77 2614.00 39.65 o 3 2 0 339.12 333.42 18.84 o 4 2 0 36912.67 36354.68 368.61 o 5 2 0 6.63 18.61 20.11 o 6 2 0 1448.48 1544.76 56.50 o 7 2 0 618.10 671.83 53.61 o 8 2 0 8972.42 8602.10 162.48 o 9 2 0 21.50 -39.42 51.81 o 1 3 0 9748.52 9642.33 108.41 o 2 3 0 2760.91 2780.22 44.52 o 3 3 0 5310.73 5201.26 70.94 o 4 3 0 642.76 688.20 29.20 o 5 3 0 1339.88 1272.65 37.83 o 6 3 0 693.48 726.79 39.57 o 7 3 0 4058.99 3910.63 100.46 o 8 3 0 231.34 235.01 54.43 o 9 3 0 244.78 325.47 62.88 o 0 4 0 4472.76 4296.23 91.06 o 1 4 0 3697.11 3711.25 56.96 o 2 4 0 10293.20 9808.73 115.75 o 3 4 0 2722.67 2783.60 55.01 o 4 4 0 7434.52 7430.56 99.86 o 5 4 0 28.99 19.61 24.43 o 6 4 0 3642.67 3602.55 91.57 o 7 4 0 1675.42 1691.83 73.93 o 8 4 0 1227.86 1153.27 73.77 o 9 4 0 214.32 115.74 60.67 o 2 5 0 757.62 829.93 34.27 o 4 5 0 37.64 -0.53 26.32 o 5 5 0 4136.98 3951.73 76.63 o 6 5 0 856.97 849.35 49.89 o 7 5 0 1102.79 1041.24 67.94 o 8 5 0 214.78 171.62 56.77 o 0 6 0 2010.42 2061.83 115.19 o 1 6 0 1269.58 1392.26 42.49 o 2 6 0 25463.47 24832.00 269.54 o 3 6 0 2493.57 2444.46 81.95 o 4 6 0 1809.23 1921.25 67.08 o 5 6 0 310.89 370.55 37.45 o 6 6 0 9239.50 9184.35 145.88 o 7 6 0 984.94 976.48 67.54 o 8 6 0 840.39 822.45 71.69 o 1 7 0 2658.25 2559.56 58.74 o 2 7 0 20.87 46.43 28.61 o 3 7 0 1197.26 1163.98 46.19 o 4 7 0 8.73 -27.63 33.98 o 5 7 0 3571.99 3496.84 102.23 o 6 7 0 156.87 140.99 45.51 o 7 7 0 6.35 -10.39 51.33 o 8 7 0 43.47 89.74 60.44 o 0 8 0 2523.86 2840.40 88.05 o 1 8 0 54.46 43.89 30.86 o 2 8 0 21467.98 21030.62 244.12 o 3 8 0 38.61 -14.90 30.40 o 4 8 0 1641.28 1807.07 59.53 o 5 8 0 13.83 2.74 37.61 o 6 8 0 11728.19 11621.23 186.71 o 7 8 0 19.45 -49.15 56.17 o 1 9 0 1670.83 1679.01 72.12 o 2 9 0 51.70 89.90 50.35 o 3 9 0 1082.97 1194.23 75.60 o 4 9 0 338.63 377.82 56.85 o 5 9 0 3109.18 3000.88 97.19 o 6 9 0 128.75 110.95 62.86 o 0 10 0 571.10 628.01 149.83 o 1 10 0 1755.65 1788.81 78.29 o 2 10 0 3679.99 3644.37 105.38 o 3 10 0 745.00 798.64 84.48 o 4 10 0 307.71 233.12 58.27 o 5 10 0 986.65 1063.54 75.27 o 1 11 0 420.43 628.88 76.13 o 2 11 0 2.80 -42.17 60.12 o 3 11 0 88.10 6.99 62.61 o 4 11 0 50.53 169.12 71.28 o 0 12 0 906.47 1320.38 144.28 o 1 12 0 1501.80 1456.20 106.53 o -9 1 1 61.31 -14.26 51.08 o -8 1 1 295.59 366.97 74.84 o -7 1 1 0.32 18.98 40.06 o -6 1 1 2388.11 2336.61 77.63 o -5 1 1 62.81 73.42 28.86 o -4 1 1 1564.22 1574.20 54.58 o -3 1 1 247.19 275.18 18.21 o -2 1 1 14172.44 15465.01 157.25 o -1 1 1 136.40 115.24 7.82 o 0 1 1 250.20 294.74 9.70 o 1 1 1 155.11 212.62 9.43 o 2 1 1 22225.43 24384.38 244.10 o 3 1 1 217.11 273.50 17.21 o 4 1 1 407.83 311.97 19.92 o 5 1 1 755.05 723.59 31.63 o 6 1 1 3325.42 3407.14 82.78 o 7 1 1 181.74 160.42 44.19 o 8 1 1 405.73 307.32 66.63 o 9 1 1 158.57 110.05 66.67 o -9 2 1 855.38 857.27 72.12 o -8 2 1 1336.53 1231.05 111.37 o -7 2 1 226.34 251.39 46.21 o -6 2 1 5126.10 5152.65 93.00 o -5 2 1 1441.59 1571.42 44.47 o -4 2 1 5701.35 5560.04 75.42 o -3 2 1 478.03 393.07 26.42 o -2 2 1 10903.94 11498.45 123.54 o -1 2 1 275.34 421.34 16.30 o 0 2 1 8919.62 9387.24 102.16 o 1 2 1 976.50 1091.96 26.80 o 2 2 1 12965.42 13695.27 145.05 o 3 2 1 331.47 395.88 22.82 o 4 2 1 3945.64 3833.89 63.67 o 5 2 1 765.02 907.49 32.16 o 6 2 1 2874.38 2903.18 64.69 o 7 2 1 357.92 317.15 48.68 o 8 2 1 1115.57 1041.05 69.20 o 9 2 1 473.40 513.71 65.21 o -9 3 1 322.31 292.58 61.10 o -8 3 1 3299.21 3270.78 101.20 o -7 3 1 1.51 65.43 44.74 o -6 3 1 9890.59 9668.86 138.97 o -5 3 1 740.74 841.56 43.84 o -4 3 1 10187.77 9895.02 120.11 o -3 3 1 145.05 217.60 24.32 o -2 3 1 22849.70 23772.52 243.98 o -1 3 1 537.31 537.36 19.67 o 0 3 1 34434.25 35399.77 335.95 o 1 3 1 391.14 483.90 22.48 o 2 3 1 13669.06 14028.74 151.45 o 3 3 1 488.77 483.68 23.28 o 4 3 1 16618.82 16610.10 184.33 o 5 3 1 1908.59 1955.05 59.57 o 6 3 1 7835.33 8105.50 123.29 o 7 3 1 1063.80 1072.71 63.88 o 8 3 1 3237.60 2907.81 95.92 o 9 3 1 315.68 250.22 62.58 o -9 4 1 1168.30 1182.92 81.87 o -8 4 1 2214.08 2023.85 86.43 o -7 4 1 117.05 59.63 50.90 o -6 4 1 7392.79 7809.31 124.31 o -5 4 1 1074.45 1116.03 39.12 o -4 4 1 2968.57 2636.79 54.33 o -3 4 1 23.07 74.84 23.55 o -2 4 1 26279.19 27940.25 287.74 o -1 4 1 826.81 989.40 31.89 o 0 4 1 7851.67 7460.82 94.32 o 1 4 1 2580.31 2760.34 57.12 o 2 4 1 14219.57 14661.27 162.07 o 3 4 1 9.81 58.24 23.80 o 4 4 1 8850.43 8807.66 113.60 o 5 4 1 3100.53 3253.50 64.13 o 6 4 1 2307.97 2279.23 74.55 o 7 4 1 471.42 458.58 55.08 o 8 4 1 3287.02 3179.20 102.05 o 9 4 1 1541.52 1632.00 119.70 o -8 5 1 808.30 879.34 69.93 o -7 5 1 215.02 240.80 53.44 o -6 5 1 13691.28 13479.03 186.11 o -5 5 1 1413.93 1477.86 47.20 o -4 5 1 2637.89 2552.86 56.79 o -3 5 1 225.91 224.64 34.85 o -2 5 1 20587.99 20730.87 225.28 o -1 5 1 1115.55 1133.08 35.44 o 0 5 1 6379.37 6980.75 94.26 o 1 5 1 79.44 68.97 22.82 o 2 5 1 23161.01 22179.93 239.69 o 3 5 1 6.01 17.50 23.51 o 4 5 1 3796.49 3889.12 87.09 o 5 5 1 156.52 149.14 30.64 o 6 5 1 7306.23 7395.14 130.49 o 7 5 1 84.74 9.31 48.87 o 8 5 1 542.13 507.86 63.43 o -8 6 1 56.02 128.76 57.12 o -7 6 1 213.83 213.67 54.51 o -6 6 1 3225.18 3278.54 85.66 o -5 6 1 182.17 184.40 34.31 o -4 6 1 328.10 355.43 32.85 o -3 6 1 2311.17 2369.48 65.39 o -2 6 1 5181.80 5217.13 101.84 o -1 6 1 307.84 348.51 27.76 o 0 6 1 3885.96 3863.65 69.18 o 1 6 1 5741.31 5577.19 85.50 o 2 6 1 4527.08 4404.78 74.61 o 3 6 1 3.59 8.78 27.83 o 4 6 1 1952.67 2006.90 55.21 o 5 6 1 5258.15 5193.30 90.89 o 6 6 1 1540.95 1472.82 55.31 o 7 6 1 99.30 56.87 50.41 o 8 6 1 1754.05 1653.12 85.27 o -8 7 1 127.14 98.40 60.33 o -7 7 1 110.24 171.41 55.86 o -6 7 1 1211.26 1215.13 67.90 o -5 7 1 3727.69 3484.06 79.01 o -4 7 1 66.35 55.34 33.69 o -3 7 1 910.59 871.31 46.75 o -2 7 1 4346.45 4196.68 76.28 o -1 7 1 1952.87 2031.53 51.83 o 0 7 1 382.08 379.77 28.96 o 1 7 1 1298.81 1333.96 44.79 o 2 7 1 5373.91 5204.82 88.18 o 3 7 1 2043.75 1984.38 59.36 o 4 7 1 695.93 713.96 45.15 o 5 7 1 112.82 64.17 35.94 o 6 7 1 1419.67 1352.27 79.06 o 7 7 1 378.03 385.80 73.49 o -7 8 1 1126.67 1126.13 73.87 o -6 8 1 328.74 262.27 49.22 o -5 8 1 365.69 428.12 44.12 o -4 8 1 61.79 111.19 36.16 o -3 8 1 1263.01 1309.70 50.24 o -2 8 1 183.62 241.12 42.48 o -1 8 1 131.02 147.85 36.41 o 0 8 1 28.53 68.74 33.93 o 1 8 1 8516.73 8505.71 133.10 o 2 8 1 1.21 -5.24 34.37 o 3 8 1 266.25 208.22 36.47 o 4 8 1 88.44 119.69 45.33 o 5 8 1 2159.64 2061.37 71.90 o 6 8 1 346.76 296.09 50.76 o 7 8 1 191.88 198.59 62.70 o -6 9 1 2.63 58.60 61.00 o -5 9 1 2658.83 2472.93 89.28 o -4 9 1 4428.03 4275.07 149.54 o -3 9 1 592.57 613.24 59.85 o -2 9 1 1333.45 1317.69 69.68 o -1 9 1 1095.79 1031.96 68.97 o 0 9 1 8660.22 8640.08 154.05 o 1 9 1 1890.17 1889.71 112.40 o 2 9 1 187.68 168.42 50.43 o 3 9 1 3986.03 4014.79 108.69 o 4 9 1 8367.60 8298.01 158.34 o 5 9 1 166.38 130.72 53.09 o 6 9 1 520.39 485.61 71.13 o -5 10 1 7.31 20.15 61.01 o -4 10 1 1624.49 1648.06 82.09 o -3 10 1 2388.68 2193.10 93.47 o -2 10 1 506.02 612.54 63.09 o -1 10 1 59.41 2.94 49.37 o 0 10 1 2091.13 2053.58 80.68 o 1 10 1 3581.06 3277.68 98.48 o 2 10 1 628.40 736.83 64.28 o 3 10 1 650.81 768.96 66.98 o 4 10 1 152.99 164.80 57.16 o 5 10 1 1182.12 1322.50 102.20 o -4 11 1 3183.53 3442.38 143.52 o -3 11 1 66.74 47.72 65.67 o -2 11 1 241.15 191.04 64.43 o -1 11 1 1290.27 1499.64 88.30 o 0 11 1 5191.85 5014.24 218.22 o 1 11 1 19.69 98.20 75.61 o 2 11 1 263.09 345.53 66.28 o 3 11 1 452.95 391.92 64.99 o 4 11 1 3711.87 3646.81 125.62 o -1 12 1 480.25 395.90 84.09 o 0 12 1 1019.18 1053.41 136.43 o 1 12 1 88.61 29.96 74.19 o -9 0 2 5.86 0.66 73.70 o -8 0 2 1544.19 1459.85 103.41 o -7 0 2 7650.97 7546.95 195.86 o -6 0 2 393.59 456.72 59.24 o -5 0 2 2076.68 1977.12 81.62 o -4 0 2 13704.97 13433.47 253.87 o -3 0 2 1478.68 1622.17 57.18 o -2 0 2 601.87 787.58 20.47 o -1 0 2 3274.88 3897.13 55.56 o 0 0 2 20423.87 20989.73 240.31 o 1 0 2 3287.79 3335.56 55.97 o 2 0 2 41210.39 42534.08 589.10 o 3 0 2 12396.98 12099.11 185.84 o 4 0 2 66819.27 68760.54 955.33 o 5 0 2 1587.53 1436.59 55.63 o 6 0 2 6650.41 6482.46 166.18 o 7 0 2 6252.87 6042.92 170.43 o 8 0 2 5183.71 5057.72 174.94 o 9 0 2 320.39 312.83 108.07 o -9 1 2 125.53 76.34 53.56 o -8 1 2 11941.38 11901.33 197.96 o -7 1 2 701.81 619.18 51.30 o -6 1 2 8268.70 7879.98 132.97 o -5 1 2 375.28 370.73 36.55 o -4 1 2 49191.66 48954.72 525.23 o -3 1 2 1071.71 1062.87 19.82 o -2 1 2 28789.53 30950.42 326.91 o -1 1 2 12770.72 13009.77 141.45 o 0 1 2 19746.93 21174.76 202.49 o 1 1 2 9538.52 9448.32 106.43 o 2 1 2 86200.24 92340.91 891.62 o 3 1 2 9384.36 9917.18 111.41 o 4 1 2 24249.38 24618.09 256.32 o 5 1 2 3543.15 3638.27 83.07 o 6 1 2 5625.05 5405.33 90.03 o 7 1 2 5962.15 5964.94 121.17 o 8 1 2 7971.79 7614.73 169.21 o 9 1 2 552.10 580.96 64.73 o -9 2 2 10.72 8.87 53.70 o -8 2 2 1135.16 1138.00 82.07 o -7 2 2 3761.65 3639.04 95.75 o -6 2 2 88.16 64.15 23.53 o -5 2 2 1154.76 1225.61 40.81 o -4 2 2 5569.61 5351.25 82.43 o -3 2 2 5507.92 5425.71 69.22 o -2 2 2 340.60 302.47 15.71 o -1 2 2 4945.97 4973.42 63.53 o 0 2 2 7236.66 7403.00 84.45 o 1 2 2 869.41 851.89 21.19 o 2 2 2 1136.51 1091.60 26.03 o 3 2 2 5816.74 5781.02 74.14 o 4 2 2 7376.20 7394.38 94.93 o 5 2 2 36.99 15.33 20.16 o 6 2 2 1480.11 1573.62 67.14 o 7 2 2 2704.50 2637.62 81.65 o 8 2 2 1769.33 1803.09 80.25 o 9 2 2 440.33 359.38 61.27 o -9 3 2 186.97 157.81 58.72 o -8 3 2 3152.96 3151.90 97.79 o -7 3 2 0.84 -19.91 49.69 o -6 3 2 8.17 11.35 28.12 o -5 3 2 4977.04 4820.71 74.44 o -4 3 2 12238.59 11909.99 138.77 o -3 3 2 1367.40 1333.08 33.12 o -2 3 2 265.64 313.44 32.25 o -1 3 2 8172.73 8122.64 93.46 o 0 3 2 25421.63 26097.06 287.01 o 1 3 2 528.28 489.30 19.45 o 2 3 2 15.34 14.25 14.33 o 3 3 2 13926.59 13636.08 152.14 o 4 3 2 4877.13 4612.37 70.84 o 5 3 2 959.05 944.24 46.87 o 6 3 2 1754.16 1869.14 56.92 o 7 3 2 3204.86 3193.91 92.72 o 8 3 2 762.56 856.40 66.78 o 9 3 2 234.57 249.38 63.23 o -9 4 2 359.51 319.91 65.27 o -8 4 2 1995.87 1891.48 83.86 o -7 4 2 836.25 753.77 61.05 o -6 4 2 2272.66 2349.54 64.93 o -5 4 2 363.62 340.88 32.31 o -4 4 2 3215.54 3152.91 58.92 o -3 4 2 6687.25 6314.53 94.54 o -2 4 2 9698.71 9760.55 115.20 o -1 4 2 5790.37 5769.29 83.23 o 0 4 2 13107.58 13339.95 193.58 o 1 4 2 3396.18 3451.98 54.51 o 2 4 2 8171.23 7784.82 97.50 o 3 4 2 775.21 816.16 33.12 o 4 4 2 1177.53 1152.05 38.14 o 5 4 2 1458.47 1479.74 46.06 o 6 4 2 3996.90 3786.51 85.73 o 7 4 2 32.68 38.06 46.77 o 8 4 2 555.59 520.89 62.93 o 9 4 2 8.34 39.92 60.66 o -9 5 2 778.63 763.83 76.89 o -8 5 2 68.73 96.65 68.13 o -7 5 2 298.00 267.55 53.25 o -6 5 2 8714.34 8424.47 134.22 o -5 5 2 5887.76 5511.81 89.16 o -3 5 2 307.73 320.68 27.04 o -2 5 2 10664.51 9535.69 118.30 o -1 5 2 10903.31 10759.49 129.50 o 0 5 2 326.27 489.67 33.37 o 1 5 2 81.08 118.33 23.58 o 2 5 2 11420.21 10750.72 138.85 o 3 5 2 9240.71 8544.44 111.99 o 4 5 2 590.55 697.18 35.68 o 5 5 2 210.64 199.90 32.38 o 6 5 2 2235.65 2231.18 88.66 o 7 5 2 2597.28 2614.47 90.13 o 8 5 2 324.73 358.95 61.37 o -8 6 2 56.27 54.94 55.89 o -7 6 2 368.76 419.48 57.89 o -6 6 2 878.29 1029.50 56.06 o -5 6 2 1156.16 1045.59 55.39 o -4 6 2 129.33 137.62 29.68 o -3 6 2 1585.60 1431.89 46.77 o -2 6 2 4531.85 4372.90 73.04 o -1 6 2 435.16 409.08 26.83 o 0 6 2 400.13 443.60 35.90 o 1 6 2 4328.92 4296.35 73.08 o 2 6 2 6988.21 6827.91 98.65 o 3 6 2 3.16 9.20 28.17 o 4 6 2 137.79 77.51 31.16 o 5 6 2 2301.86 2307.69 88.83 o 6 6 2 3503.52 3433.37 78.53 o 7 6 2 625.12 635.86 63.82 o 8 6 2 4.87 3.34 57.26 o -8 7 2 1864.86 1908.86 91.14 o -7 7 2 54.29 0.66 50.53 o -6 7 2 7154.82 7044.42 128.06 o -5 7 2 848.75 865.13 47.25 o -4 7 2 6984.41 7142.05 116.45 o -3 7 2 20.90 -24.23 27.76 o -2 7 2 18427.11 18189.29 210.94 o -1 7 2 4123.44 4043.13 83.45 o 0 7 2 7264.71 7666.28 140.62 o 1 7 2 1139.11 1157.97 42.20 o 2 7 2 14176.85 13830.49 171.08 o 3 7 2 2360.95 2346.92 61.29 o 4 7 2 4927.01 4947.22 129.54 o 5 7 2 527.60 579.79 49.22 o 6 7 2 5744.65 5702.69 117.01 o 7 7 2 837.27 930.12 70.21 o -7 8 2 2.14 4.66 63.34 o -6 8 2 835.95 869.67 63.68 o -5 8 2 792.37 943.56 50.86 o -4 8 2 579.84 656.39 50.12 o -3 8 2 4.74 -17.21 36.90 o -2 8 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