#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219173.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_2219173_Fobs loop_ _publ_author_name 'Zhu, Xue-Wen' 'Yang, Xu-Zhao' _publ_section_title ; Dibromido[N-propyl-N'-(2-pyridylmethylidene)ethane-1,2-diamine]zinc(II) ; _journal_coeditor_code SJ2523 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1094 _journal_page_last m1095 _journal_volume 64 _journal_year 2008 _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 94.562 _cell_angle_gamma 90.000 _cell_length_a 8.2516 _cell_length_b 12.2492 _cell_length_c 14.7262 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sj2523Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 298.00 _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 2 0 0 13573.53 13748.28 768.93 o 4 0 0 18649.04 18469.02 1033.97 o 6 0 0 7177.51 6798.78 743.55 o 8 0 0 1338.32 1140.82 135.86 o 10 0 0 16.57 -89.20 126.78 o 1 1 0 2218.19 2347.50 105.45 o 2 1 0 590.12 636.58 30.95 o 3 1 0 52.24 82.38 13.10 o 4 1 0 23797.59 22528.41 892.42 o 5 1 0 5673.56 5805.83 239.89 o 6 1 0 714.40 698.64 45.80 o 7 1 0 73.13 97.57 39.64 o 8 1 0 1853.03 1940.95 135.88 o 9 1 0 36.35 31.79 69.40 o 10 1 0 385.07 399.82 94.24 o 0 2 0 21891.40 20664.62 1149.45 o 1 2 0 4591.80 4628.80 185.93 o 2 2 0 12055.02 11677.79 464.72 o 3 2 0 12144.10 11902.49 473.17 o 4 2 0 13478.83 13237.10 527.77 o 5 2 0 1632.77 1505.26 73.33 o 6 2 0 302.38 334.05 32.87 o 7 2 0 10.04 9.46 31.12 o 8 2 0 1.85 103.88 48.52 o 9 2 0 1115.13 1149.43 279.45 o 10 2 0 0.51 146.83 98.81 o 1 3 0 46202.59 44508.13 2480.82 o 2 3 0 3189.52 3010.48 125.21 o 3 3 0 4000.05 4012.82 165.59 o 4 3 0 119.89 93.85 22.61 o 5 3 0 13648.22 13183.35 529.12 o 6 3 0 1256.72 1320.62 78.72 o 7 3 0 520.83 585.61 60.86 o 8 3 0 65.59 150.23 65.60 o 9 3 0 4.82 -21.47 65.01 o 10 3 0 17.95 -195.49 144.57 o 0 4 0 2876.90 3036.91 212.02 o 1 4 0 3357.65 3395.26 140.73 o 2 4 0 2758.37 2536.02 107.55 o 3 4 0 10141.21 9860.17 437.01 o 4 4 0 79.30 119.07 20.48 o 5 4 0 4850.52 4498.66 190.03 o 6 4 0 105.99 79.57 36.51 o 7 4 0 409.18 488.65 57.92 o 8 4 0 303.77 244.51 96.61 o 9 4 0 1557.52 1457.29 180.34 o 10 4 0 171.91 167.62 115.88 o 1 5 0 44806.41 42924.27 1829.09 o 2 5 0 2758.77 2848.01 121.72 o 3 5 0 8579.94 7980.82 323.75 o 4 5 0 6934.38 6490.73 267.14 o 5 5 0 3906.20 4039.30 189.13 o 6 5 0 1134.93 1138.68 83.51 o 7 5 0 34.75 1.36 37.95 o 8 5 0 300.24 358.21 94.08 o 9 5 0 210.63 161.36 101.46 o 10 5 0 15.90 144.78 133.25 o 0 6 0 10932.10 10139.33 575.42 o 1 6 0 5027.92 5151.64 212.47 o 2 6 0 171.32 210.96 39.36 o 3 6 0 806.99 817.62 58.44 o 4 6 0 1038.91 971.85 63.45 o 5 6 0 2893.51 2959.08 145.76 o 6 6 0 692.17 679.76 64.13 o 7 6 0 2193.85 2171.80 137.45 o 8 6 0 688.50 654.88 119.48 o 9 6 0 55.88 140.64 101.71 o 1 7 0 5450.66 5521.33 228.75 o 2 7 0 82.89 135.57 28.13 o 3 7 0 14699.84 14383.09 625.08 o 4 7 0 4871.09 4780.56 220.31 o 5 7 0 1.20 11.27 30.08 o 6 7 0 36.60 115.23 41.34 o 7 7 0 688.73 631.27 80.06 o 8 7 0 283.75 305.26 71.72 o 9 7 0 6.63 144.54 107.18 o 0 8 0 13802.70 13473.74 763.53 o 1 8 0 3589.04 3753.30 194.46 o 2 8 0 8308.30 8181.10 363.24 o 3 8 0 279.70 254.06 39.09 o 4 8 0 1311.68 1244.57 78.09 o 5 8 0 388.24 384.93 49.54 o 6 8 0 985.59 979.07 94.90 o 7 8 0 523.94 534.44 80.82 o 8 8 0 50.21 80.94 62.79 o 9 8 0 81.01 101.15 151.56 o 1 9 0 20.84 21.70 27.84 o 2 9 0 2608.64 2763.97 138.71 o 3 9 0 1995.47 2001.24 110.61 o 4 9 0 211.18 255.14 45.69 o 5 9 0 457.35 449.98 68.36 o 6 9 0 2435.23 2365.14 171.89 o 7 9 0 305.32 451.61 77.96 o 8 9 0 285.97 303.47 78.97 o 0 10 0 560.05 683.11 91.90 o 1 10 0 381.44 318.84 48.72 o 2 10 0 15732.34 15420.26 737.15 o 3 10 0 266.22 283.54 43.02 o 4 10 0 1467.64 1227.40 84.85 o 5 10 0 83.98 73.55 51.51 o 6 10 0 1.66 59.50 57.12 o 7 10 0 0.80 -8.48 66.04 o 8 10 0 178.22 218.93 84.63 o 1 11 0 881.04 880.25 79.08 o 2 11 0 1562.99 1626.14 112.70 o 3 11 0 1426.29 1313.05 108.57 o 4 11 0 19.86 53.98 47.36 o 5 11 0 15.94 43.79 114.06 o 6 11 0 1391.78 1353.63 124.11 o 7 11 0 7.05 56.52 62.74 o 0 12 0 513.77 605.95 99.99 o 1 12 0 811.47 851.69 124.05 o 2 12 0 3177.06 2965.66 178.81 o 3 12 0 95.73 112.30 66.54 o 4 12 0 247.07 185.10 80.34 o 5 12 0 423.92 471.33 97.54 o 6 12 0 10.53 -19.09 56.45 o 7 12 0 340.88 527.31 253.00 o 1 13 0 1106.66 1039.76 95.70 o 2 13 0 122.66 178.47 74.10 o 3 13 0 1217.80 1222.72 190.88 o 4 13 0 26.48 99.95 79.79 o 5 13 0 8.44 -80.26 104.57 o 6 13 0 87.21 -73.22 284.31 o 0 14 0 65.58 11.35 80.19 o 1 14 0 595.34 734.72 109.29 o 2 14 0 1.49 -4.25 77.66 o 3 14 0 30.43 176.44 82.77 o 4 14 0 25.66 5.78 77.75 o 5 14 0 222.77 436.65 154.75 o 1 15 0 693.54 818.50 121.62 o 2 15 0 134.32 133.01 88.57 o 3 15 0 1161.70 825.55 170.37 o -9 0 1 2069.19 2084.13 464.46 o -7 0 1 5888.02 6007.86 359.08 o -5 0 1 806.30 868.59 68.79 o -3 0 1 15612.21 15932.63 894.02 o -1 0 1 6110.50 6971.32 395.47 o 1 0 1 31161.08 30170.60 3173.91 o 3 0 1 49.05 104.13 32.01 o 5 0 1 11191.98 11136.13 631.07 o 7 0 1 304.17 430.72 80.07 o 9 0 1 74.57 84.36 82.58 o -10 1 1 36.52 62.14 124.47 o -9 1 1 1001.44 1028.60 116.67 o -8 1 1 1010.26 1056.27 102.07 o -7 1 1 21.74 4.99 29.84 o -6 1 1 218.81 245.52 34.09 o -5 1 1 15331.17 15556.14 621.08 o -4 1 1 1169.42 1218.80 59.13 o -3 1 1 20648.62 20979.18 912.26 o -2 1 1 4756.27 4969.91 201.14 o -1 1 1 25386.12 26035.13 1135.73 o 0 1 1 2480.11 2470.65 98.98 o 1 1 1 31390.33 32464.93 1278.72 o 2 1 1 2421.71 2454.57 101.26 o 3 1 1 1318.56 1326.25 59.05 o 4 1 1 466.08 418.43 35.63 o 5 1 1 701.01 682.28 40.90 o 6 1 1 915.31 895.90 60.29 o 7 1 1 20.67 39.65 43.41 o 8 1 1 93.89 42.21 48.02 o 9 1 1 1823.53 1948.75 145.32 o 10 1 1 47.64 11.78 77.20 o -10 2 1 102.43 143.94 206.70 o -9 2 1 526.40 507.36 141.30 o -8 2 1 19.84 3.78 62.24 o -7 2 1 1642.79 1613.85 95.68 o -6 2 1 3.90 43.93 23.80 o -5 2 1 3306.97 3461.66 147.63 o -4 2 1 18305.74 18060.24 717.48 o -3 2 1 3788.70 3777.91 155.91 o -2 2 1 779.59 895.71 42.07 o -1 2 1 308.69 317.80 19.28 o 0 2 1 15004.39 14905.74 588.85 o 1 2 1 955.15 1019.86 45.31 o 2 2 1 10280.29 9838.25 392.38 o 3 2 1 3115.23 3159.43 131.39 o 4 2 1 3297.44 3302.62 139.73 o 5 2 1 6313.42 6143.83 253.79 o 6 2 1 1561.98 1646.65 94.25 o 7 2 1 44.46 54.82 39.23 o 8 2 1 522.06 636.80 81.15 o 9 2 1 112.44 37.10 106.30 o 10 2 1 53.35 172.28 84.92 o -10 3 1 18.45 38.30 132.36 o -9 3 1 0.59 116.51 87.21 o -8 3 1 3733.69 3736.86 253.79 o -7 3 1 484.70 587.39 61.03 o -6 3 1 57.98 91.60 26.10 o -5 3 1 4734.04 4863.75 204.19 o -4 3 1 3574.72 3600.34 151.54 o -3 3 1 5557.34 5319.96 216.77 o -2 3 1 1394.56 1348.05 60.03 o -1 3 1 21073.16 19702.84 840.11 o 0 3 1 13592.82 13614.74 539.67 o 1 3 1 10327.98 10499.20 417.96 o 2 3 1 4799.65 4921.62 200.09 o 3 3 1 7995.18 8184.85 329.74 o 4 3 1 5308.35 5112.99 210.07 o 5 3 1 8.33 1.74 18.20 o 6 3 1 1073.70 1053.92 67.75 o 7 3 1 105.02 106.18 42.51 o 8 3 1 478.98 502.94 80.16 o 9 3 1 3.51 -43.25 99.43 o 10 3 1 229.49 51.76 106.23 o -10 4 1 73.48 142.85 111.15 o -9 4 1 1.41 25.25 114.17 o -8 4 1 284.74 300.89 122.95 o -7 4 1 1.37 28.76 36.42 o -6 4 1 973.48 951.25 64.25 o -5 4 1 1084.93 1001.18 56.81 o -4 4 1 26114.79 25236.98 1001.72 o -3 4 1 990.23 903.48 47.83 o -2 4 1 11327.37 10871.41 470.77 o -1 4 1 3888.00 3955.15 175.67 o 0 4 1 35011.32 33393.63 1316.56 o 1 4 1 468.19 480.33 28.41 o 2 4 1 19088.28 18683.91 741.82 o 3 4 1 18.80 46.82 15.02 o 4 4 1 3.27 23.07 17.51 o 5 4 1 913.44 922.86 52.91 o 6 4 1 1192.96 1160.74 84.29 o 7 4 1 948.96 1047.75 83.76 o 8 4 1 643.33 645.34 93.18 o 9 4 1 56.46 85.57 73.96 o 10 4 1 233.61 402.64 179.48 o -10 5 1 333.37 286.92 150.62 o -9 5 1 395.93 442.75 124.76 o -8 5 1 2117.15 2396.27 176.52 o -7 5 1 921.40 984.52 81.52 o -6 5 1 2096.92 1957.36 119.07 o -5 5 1 1131.49 1176.25 71.75 o -4 5 1 2743.40 2661.69 129.55 o -3 5 1 340.57 428.26 36.17 o -2 5 1 873.30 863.54 51.07 o -1 5 1 3964.78 3851.86 172.04 o 0 5 1 4362.04 4599.99 188.53 o 1 5 1 8558.59 8710.76 350.80 o 2 5 1 4485.09 4667.85 193.14 o 3 5 1 3810.07 3482.64 148.68 o 4 5 1 2967.84 2968.45 130.19 o 5 5 1 75.11 70.98 31.91 o 6 5 1 1313.21 1387.63 94.14 o 7 5 1 269.75 314.45 85.42 o 8 5 1 30.76 68.47 61.12 o 9 5 1 468.43 426.45 116.50 o 10 5 1 4.62 94.05 175.39 o -9 6 1 278.76 189.53 102.38 o -8 6 1 212.90 306.69 69.17 o -7 6 1 598.73 654.99 78.67 o -6 6 1 4606.84 4817.51 252.56 o -5 6 1 251.30 277.69 36.84 o -4 6 1 5131.71 4686.32 245.67 o -3 6 1 5146.39 4928.07 224.84 o -2 6 1 26868.06 25635.20 1098.65 o -1 6 1 1420.53 1365.96 65.25 o 0 6 1 15179.36 14805.38 589.63 o 1 6 1 134.07 189.71 25.45 o 2 6 1 5448.03 5203.16 234.28 o 3 6 1 222.87 249.29 26.60 o 4 6 1 4728.93 4762.74 257.15 o 5 6 1 3367.82 3360.10 182.94 o 6 6 1 230.74 164.43 41.95 o 7 6 1 300.44 367.24 56.82 o 8 6 1 22.84 19.99 78.12 o 9 6 1 13.28 41.66 165.78 o -9 7 1 80.81 118.63 126.69 o -8 7 1 0.58 106.50 61.91 o -7 7 1 5.18 19.40 48.28 o -6 7 1 3967.91 4057.53 257.40 o -5 7 1 2071.66 1902.92 103.53 o -4 7 1 394.76 403.82 41.03 o -3 7 1 6471.99 6102.33 276.58 o -2 7 1 44.86 55.68 25.17 o -1 7 1 2051.17 2057.16 94.12 o 0 7 1 1452.18 1513.12 79.80 o 1 7 1 11747.51 11784.68 512.53 o 2 7 1 6613.66 6531.90 292.27 o 3 7 1 90.01 57.61 28.78 o 4 7 1 726.86 688.03 53.94 o 5 7 1 110.82 151.30 38.29 o 6 7 1 365.70 436.06 62.61 o 7 7 1 2.67 57.48 44.62 o 8 7 1 461.45 576.04 114.21 o 9 7 1 254.66 363.51 123.01 o -9 8 1 430.61 507.51 122.68 o -8 8 1 23.17 130.05 65.02 o -7 8 1 591.50 716.50 112.09 o -6 8 1 1120.27 1124.85 103.14 o -5 8 1 322.71 309.42 67.59 o -4 8 1 2.41 -6.43 28.08 o -3 8 1 272.79 221.22 35.48 o -2 8 1 10367.97 9927.73 571.87 o -1 8 1 6.93 31.53 25.39 o 0 8 1 1329.66 1372.10 70.50 o 1 8 1 1200.31 1300.39 68.73 o 2 8 1 971.57 997.01 75.76 o 3 8 1 568.45 563.83 49.39 o 4 8 1 2429.59 2277.75 120.52 o 5 8 1 165.21 159.93 41.16 o 6 8 1 921.11 928.55 80.19 o 7 8 1 307.17 354.03 70.16 o 8 8 1 104.01 184.84 91.32 o -8 9 1 280.84 263.70 74.13 o -7 9 1 1408.41 1453.38 130.18 o -6 9 1 669.90 595.88 78.05 o -5 9 1 852.23 848.66 119.13 o -4 9 1 315.78 320.23 47.50 o -3 9 1 5552.70 5286.13 270.65 o -2 9 1 461.26 454.26 69.71 o -1 9 1 10277.59 9920.69 438.80 o 0 9 1 1978.42 1919.91 108.32 o 1 9 1 1739.94 1677.27 94.08 o 2 9 1 649.69 677.97 54.11 o 3 9 1 2125.33 2171.47 115.75 o 4 9 1 127.05 138.47 37.07 o 5 9 1 44.43 62.69 39.11 o 6 9 1 240.56 231.55 62.00 o 7 9 1 328.40 434.24 79.56 o 8 9 1 215.72 328.98 105.73 o -8 10 1 68.77 225.99 79.77 o -7 10 1 282.13 375.47 79.27 o -6 10 1 2.89 -6.29 64.84 o -5 10 1 4150.87 4044.63 258.66 o -4 10 1 593.11 583.17 100.89 o -3 10 1 145.58 125.45 36.56 o -2 10 1 273.26 317.38 47.17 o -1 10 1 221.47 206.81 38.77 o 0 10 1 118.36 91.87 45.82 o 1 10 1 587.31 672.68 81.95 o 2 10 1 628.86 611.35 70.23 o 3 10 1 4689.86 4690.94 224.83 o 4 10 1 517.47 460.24 57.07 o 5 10 1 60.77 93.21 45.54 o 6 10 1 2.13 107.31 56.04 o 7 10 1 884.00 746.43 96.37 o 8 10 1 13.19 140.54 89.15 o -7 11 1 1101.31 1199.64 122.37 o -6 11 1 210.10 197.74 80.53 o -5 11 1 728.35 556.67 100.33 o -4 11 1 63.63 79.15 60.27 o -3 11 1 3769.70 3299.79 196.02 o -2 11 1 280.36 211.96 45.30 o -1 11 1 6051.06 6162.21 315.14 o 0 11 1 2.30 14.27 38.45 o 1 11 1 1736.38 1645.03 111.57 o 2 11 1 388.44 406.48 57.93 o 3 11 1 3120.10 3027.37 159.54 o 4 11 1 124.82 147.49 46.93 o 5 11 1 12.69 -12.54 52.59 o 6 11 1 67.49 86.35 61.63 o 7 11 1 136.48 111.81 69.69 o -7 12 1 210.41 -50.73 204.37 o -6 12 1 385.48 350.86 153.84 o -5 12 1 460.32 529.39 118.34 o -4 12 1 32.43 -30.63 51.57 o -3 12 1 8.37 76.09 64.40 o -2 12 1 4067.08 3947.28 261.48 o -1 12 1 64.37 27.29 56.42 o 0 12 1 619.35 490.88 65.35 o 1 12 1 413.17 394.06 63.53 o 2 12 1 87.25 79.30 49.53 o 3 12 1 535.23 686.03 77.68 o 4 12 1 426.48 338.67 69.84 o 5 12 1 5.47 6.17 56.26 o 6 12 1 260.85 129.56 86.11 o -6 13 1 649.79 469.06 163.51 o -5 13 1 85.37 -55.12 64.82 o -4 13 1 10.30 90.06 80.02 o -3 13 1 640.89 681.28 125.94 o -2 13 1 1.13 2.45 69.74 o -1 13 1 883.24 949.24 127.09 o 0 13 1 269.89 345.06 64.70 o 1 13 1 346.05 226.24 61.36 o 2 13 1 1834.82 1679.71 125.93 o 3 13 1 131.61 305.74 78.15 o 4 13 1 14.46 34.18 74.99 o 5 13 1 103.99 246.57 86.40 o 6 13 1 77.82 135.53 72.51 o -4 14 1 220.99 181.79 178.86 o -3 14 1 3.91 7.15 73.43 o -2 14 1 3163.80 2841.66 372.34 o -1 14 1 10.06 -67.74 101.45 o 0 14 1 1030.00 829.70 140.60 o 1 14 1 164.67 64.66 60.41 o 2 14 1 288.93 289.31 85.59 o 3 14 1 0.43 -50.11 72.67 o 4 14 1 636.57 448.49 103.03 o 5 14 1 1.03 55.36 119.47 o -3 15 1 20.53 111.22 102.44 o -2 15 1 19.96 -17.70 80.61 o -1 15 1 309.15 237.11 146.47 o 0 15 1 0.76 -33.79 76.46 o 1 15 1 17.35 -10.56 119.91 o 2 15 1 414.44 327.84 98.72 o 3 15 1 260.60 62.94 102.44 o -8 0 2 4939.91 4767.10 376.28 o -6 0 2 916.10 943.28 124.66 o -4 0 2 24586.39 24920.30 1393.99 o -2 0 2 88804.95 99636.39 5526.40 o 0 0 2 29.81 97.69 34.18 o 2 0 2 50057.15 51483.68 3583.03 o 4 0 2 1093.83 1048.38 73.52 o 6 0 2 64.96 91.84 52.53 o 8 0 2 90.64 182.58 78.05 o 10 0 2 258.97 323.03 115.42 o -10 1 2 113.38 193.07 117.90 o -9 1 2 173.16 -48.65 75.54 o -8 1 2 2088.49 2135.53 168.29 o -7 1 2 1170.47 1160.45 76.05 o -6 1 2 2433.03 2551.64 117.54 o -5 1 2 79.46 74.40 22.37 o -4 1 2 2017.35 2072.40 92.31 o -3 1 2 6063.93 6287.99 253.92 o -2 1 2 15967.16 17121.25 675.09 o -1 1 2 2028.20 2018.84 92.18 o 0 1 2 20555.19 21064.45 894.51 o 1 1 2 4539.64 4461.62 218.69 o 2 1 2 1257.94 1160.98 58.06 o 3 1 2 34.33 51.07 10.60 o 4 1 2 293.78 337.15 29.33 o 5 1 2 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