#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:31:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180716 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/34/2003486.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_2003486_Fobs loop_ _publ_author_name 'Falvello, L. R.' 'Hicke, S.' 'Mueller, T. E.' _publ_section_title ; cis-Dipyridine Complex of Bis(\w-nitroacetophenonato)zinc(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 859 _journal_page_last 861 _journal_volume 51 _journal_year 1995 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _exptl_crystal_F_000 1136.00 _cod_data_source_file mu1155sup2.hkl _cod_data_source_block x #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zn(NAP)2.2Py in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.55 _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 16457.50 16710.28 94.82 o 4 0 0 3090.35 2861.29 63.96 o 6 0 0 3173.07 3558.42 84.58 o 8 0 0 255.30 200.03 31.66 o 10 0 0 4554.66 4451.59 131.75 o 12 0 0 1477.20 1420.81 65.88 o 14 0 0 210.69 157.33 57.88 o 1 1 0 327.06 232.16 12.79 o 3 1 0 4013.89 4011.40 64.76 o 5 1 0 3904.42 4180.57 82.82 o 7 1 0 568.93 472.16 32.62 o 9 1 0 396.10 428.83 38.85 o 11 1 0 722.79 776.76 55.64 o 13 1 0 18.51 -3.52 50.85 o 15 1 0 111.35 97.37 58.20 o 0 2 0 19922.75 19855.54 111.93 o 2 2 0 23.86 49.25 19.51 o 4 2 0 445.43 419.72 25.26 o 6 2 0 4424.80 4601.09 96.90 o 8 2 0 11362.55 11660.69 170.61 o 10 2 0 4227.49 4052.81 128.71 o 12 2 0 22.01 35.82 47.97 o 14 2 0 252.47 163.41 60.44 o 1 3 0 413.34 424.04 25.74 o 3 3 0 3120.02 3178.68 69.39 o 5 3 0 1008.01 947.85 37.89 o 7 3 0 6365.01 6490.87 126.96 o 9 3 0 249.95 263.34 43.01 o 11 3 0 3101.94 3177.72 112.09 o 13 3 0 286.13 250.07 56.76 o 15 3 0 124.04 208.98 58.84 o 0 4 0 14933.72 15668.26 144.22 o 2 4 0 410.89 381.03 26.22 o 4 4 0 59.64 36.94 24.14 o 6 4 0 109.47 59.00 30.06 o 8 4 0 3630.40 3520.37 112.88 o 10 4 0 1451.80 1344.06 64.76 o 12 4 0 40.98 -38.69 81.87 o 14 4 0 1.14 -88.58 86.02 o 1 5 0 3331.28 3299.08 82.50 o 3 5 0 21101.68 21861.88 196.51 o 5 5 0 6965.47 7267.15 128.87 o 7 5 0 9024.28 8862.56 159.73 o 9 5 0 1064.80 1045.54 58.52 o 11 5 0 828.25 823.45 59.48 o 13 5 0 174.51 194.91 60.44 o 0 6 0 276.45 328.90 30.86 o 2 6 0 261.41 296.60 31.50 o 4 6 0 1013.04 1071.44 40.77 o 6 6 0 519.90 566.98 41.89 o 8 6 0 84.43 77.23 42.53 o 10 6 0 1919.72 1994.35 84.42 o 12 6 0 .28 58.20 53.08 o 14 6 0 29.75 64.76 62.36 o 1 7 0 8883.19 9264.69 155.42 o 3 7 0 3901.61 3748.38 109.53 o 5 7 0 75.20 -73.23 62.52 o 7 7 0 195.55 203.70 46.53 o 9 7 0 86.38 142.62 49.25 o 11 7 0 1936.26 1858.92 78.99 o 13 7 0 514.50 531.01 66.52 o 0 8 0 706.57 718.24 45.41 o 2 8 0 17.61 54.04 36.62 o 4 8 0 170.50 196.35 44.61 o 6 8 0 1050.14 1059.77 62.36 o 8 8 0 727.39 621.03 56.92 o 10 8 0 554.31 661.80 63.16 o 12 8 0 54.99 14.39 93.38 o 1 9 0 759.98 728.31 55.48 o 3 9 0 1700.63 1781.69 70.99 o 5 9 0 49.18 -53.24 72.59 o 7 9 0 1102.94 977.11 66.68 o 9 9 0 456.32 525.73 59.00 o 11 9 0 239.90 250.55 62.36 o 0 10 0 4518.32 4728.84 150.46 o 2 10 0 1774.68 1748.75 73.71 o 4 10 0 696.08 732.15 60.44 o 6 10 0 635.36 641.97 60.76 o 8 10 0 442.24 444.02 62.68 o 10 10 0 257.90 313.55 64.92 o 1 11 0 586.02 654.28 59.16 o 3 11 0 443.25 524.45 57.88 o 5 11 0 3.94 -8.31 84.74 o 7 11 0 205.71 .00 98.81 o 9 11 0 165.16 -9.91 100.89 o 0 12 0 713.71 673.95 66.52 o 2 12 0 179.42 236.64 56.28 o 4 12 0 269.83 264.46 64.60 o 6 12 0 422.37 552.11 67.32 o 8 12 0 693.70 657.48 75.47 o 1 13 0 1.21 14.55 93.06 o 3 13 0 93.33 116.72 62.84 o 5 13 0 253.24 301.56 65.56 o 0 14 0 287.98 332.58 73.39 o 2 14 0 94.46 192.03 65.56 o -16 1 1 355.14 409.81 69.23 o -14 1 1 1090.87 1045.70 72.59 o -12 1 1 22.01 3.52 71.31 o -10 1 1 4676.52 4860.91 132.23 o -8 1 1 1433.01 1278.83 47.49 o -6 1 1 650.27 594.48 30.70 o -4 1 1 3895.83 3920.58 71.63 o -2 1 1 24166.05 24347.58 120.88 o 0 1 1 48226.16 43868.12 2329.88 o 2 1 1 38643.82 37499.28 161.49 o 4 1 1 6580.68 6442.74 93.70 o 6 1 1 4843.50 4711.89 98.49 o 8 1 1 3394.92 3173.24 101.53 o 10 1 1 287.39 260.15 48.13 o 12 1 1 2707.34 2720.42 107.13 o 14 1 1 767.67 839.92 66.04 o -15 2 1 1.62 -57.40 92.10 o -13 2 1 211.55 134.79 54.04 o -11 2 1 2393.56 2494.49 100.89 o -9 2 1 1509.10 1524.74 60.60 o -7 2 1 2612.92 2554.45 84.42 o -5 2 1 993.73 924.50 39.17 o -3 2 1 4206.94 4196.24 71.47 o -1 2 1 2552.73 2569.96 48.61 o 1 2 1 1214.62 1221.74 40.13 o 3 2 1 1196.65 1172.02 43.01 o 5 2 1 1651.53 1589.66 53.72 o 7 2 1 471.93 344.73 34.54 o 9 2 1 2704.73 2670.06 105.53 o 11 2 1 3.97 89.54 45.41 o 13 2 1 17.58 -33.10 80.59 o 15 2 1 1.33 51.65 62.84 o -14 3 1 656.97 735.51 67.79 o -12 3 1 38.86 -21.91 69.87 o -10 3 1 4020.81 4015.40 129.35 o -8 3 1 8218.33 8517.51 151.42 o -6 3 1 3088.85 3120.64 85.86 o -4 3 1 1537.82 1366.93 48.29 o -2 3 1 455.21 512.62 25.90 o 0 3 1 1070.75 1023.20 28.27 o 2 3 1 2846.97 2873.28 66.36 o 4 3 1 692.15 679.39 29.90 o 6 3 1 6037.27 6095.93 118.96 o 8 3 1 1960.28 1823.90 67.47 o 10 3 1 29.98 -43.49 70.99 o 12 3 1 218.82 260.31 51.17 o 14 3 1 85.22 -23.18 96.10 o -15 4 1 5.82 10.07 91.30 o -13 4 1 159.40 172.68 56.92 o -11 4 1 1491.48 1392.03 66.68 o -9 4 1 2271.12 2234.67 88.10 o -7 4 1 4171.83 4138.52 108.89 o -5 4 1 3086.12 2948.27 83.46 o -3 4 1 18850.51 18648.51 166.93 o -1 4 1 394.73 315.95 26.22 o 1 4 1 10170.43 9836.47 117.20 o 3 4 1 2096.44 1940.78 65.24 o 5 4 1 3289.13 3206.50 90.82 o 7 4 1 4726.39 4980.19 121.20 o 9 4 1 6220.80 6150.93 150.94 o 11 4 1 584.75 696.81 56.76 o 13 4 1 267.04 208.98 60.60 o -14 5 1 29.16 19.03 89.70 o -12 5 1 11.03 19.83 79.47 o -10 5 1 25.27 -19.67 49.25 o -8 5 1 2443.93 2317.17 87.14 o -6 5 1 426.14 440.03 35.18 o -4 5 1 897.92 839.92 36.46 o -2 5 1 17.91 -9.59 39.97 o 0 5 1 1223.18 1182.15 60.12 o 2 5 1 633.38 658.28 32.14 o 4 5 1 1528.35 1530.66 59.96 o 6 5 1 1749.66 1763.94 70.35 o 8 5 1 1398.00 1341.02 57.72 o 10 5 1 172.88 126.64 54.20 o 12 5 1 86.25 186.92 54.20 o 14 5 1 .99 110.33 59.00 o -13 6 1 496.84 547.15 63.96 o -11 6 1 199.91 247.99 53.40 o -9 6 1 55.46 87.30 46.37 o -7 6 1 2078.59 2141.13 83.62 o -5 6 1 2089.55 2140.65 84.42 o -3 6 1 22054.76 22598.19 219.05 o -1 6 1 11601.70 11413.50 154.78 o 1 6 1 3431.15 3660.44 95.14 o 3 6 1 3752.77 3661.40 96.58 o 5 6 1 3571.09 3633.89 105.69 o 7 6 1 4000.69 4111.33 124.72 o 9 6 1 6628.48 6606.47 170.29 o 11 6 1 99.07 173.00 51.33 o 13 6 1 75.88 97.53 58.68 o -14 7 1 78.59 75.79 66.36 o -12 7 1 103.98 151.42 60.76 o -10 7 1 53.12 -37.73 81.71 o -8 7 1 255.64 261.75 50.05 o -6 7 1 58.92 -27.66 67.47 o -4 7 1 18.01 39.01 32.62 o -2 7 1 376.99 376.23 37.89 o 0 7 1 128.81 181.73 24.53 o 2 7 1 358.97 252.95 36.46 o 4 7 1 1419.58 1416.33 58.36 o 6 7 1 131.80 79.31 45.41 o 8 7 1 403.78 384.38 54.84 o 10 7 1 133.02 65.56 53.56 o 12 7 1 62.90 18.39 88.42 o -13 8 1 589.25 677.63 74.83 o -11 8 1 3416.59 3227.60 129.99 o -9 8 1 1311.26 1287.78 69.07 o -7 8 1 314.74 316.11 50.85 o -5 8 1 43.67 27.66 43.97 o -3 8 1 28.74 51.49 41.73 o -1 8 1 6565.71 6113.52 141.03 o 1 8 1 5305.41 5250.25 133.19 o 3 8 1 1032.47 954.24 53.72 o 5 8 1 170.37 130.95 48.13 o 7 8 1 126.80 -16.95 81.07 o 9 8 1 5.96 -27.18 74.83 o 11 8 1 438.83 493.43 64.44 o -12 9 1 28.31 60.44 62.52 o -10 9 1 1025.79 1039.15 70.67 o -8 9 1 104.24 121.68 51.97 o -6 9 1 819.25 854.79 60.12 o -4 9 1 394.29 390.78 51.97 o -2 9 1 1778.73 1897.61 77.23 o 0 9 1 1729.65 1659.07 46.23 o 2 9 1 900.92 934.10 55.16 o 4 9 1 247.94 302.36 50.85 o 6 9 1 900.46 876.37 62.52 o 8 9 1 582.06 450.10 59.32 o 10 9 1 441.06 438.91 65.88 o 12 9 1 475.48 623.90 73.71 o -11 10 1 102.80 146.46 59.48 o -9 10 1 43.36 19.19 57.72 o -7 10 1 273.27 199.23 55.96 o -5 10 1 16.45 62.20 50.05 o -3 10 1 690.40 775.48 58.84 o -1 10 1 1791.76 1815.75 71.31 o 1 10 1 631.78 675.07 61.24 o 3 10 1 445.06 473.44 56.92 o 5 10 1 975.03 970.07 65.88 o 7 10 1 776.86 779.64 65.24 o 9 10 1 561.16 565.70 67.32 o 11 10 1 9.51 -110.49 96.90 o -10 11 1 211.49 236.48 68.43 o -8 11 1 485.11 611.11 67.32 o -6 11 1 267.75 275.82 61.40 o -4 11 1 799.10 787.47 64.60 o -2 11 1 1171.42 1047.94 69.55 o 0 11 1 2634.97 2580.98 70.20 o 2 11 1 412.05 278.05 58.52 o 4 11 1 724.03 638.61 64.60 o 6 11 1 353.87 444.98 64.28 o 8 11 1 721.38 668.03 71.95 o -9 12 1 5.53 .00 101.53 o -7 12 1 90.52 218.25 60.12 o -5 12 1 54.92 .00 88.74 o -3 12 1 83.51 35.82 57.56 o -1 12 1 196.75 192.83 58.68 o 1 12 1 97.71 13.11 89.38 o 3 12 1 26.98 106.65 54.52 o 5 12 1 .05 -98.65 93.86 o 7 12 1 49.38 140.23 61.40 o -6 13 1 554.84 492.95 74.51 o -4 13 1 394.10 426.28 68.59 o -2 13 1 776.11 844.72 75.79 o 0 13 1 15.89 10.51 56.92 o 2 13 1 7.36 -152.54 103.61 o 4 13 1 130.29 -5.12 105.85 o 6 13 1 278.31 316.59 69.71 o -3 14 1 118.25 51.81 70.03 o -1 14 1 .62 16.31 97.53 o 1 14 1 31.72 159.25 63.48 o 3 14 1 472.00 339.29 75.31 o -16 0 2 62.30 -25.58 93.70 o -14 0 2 20.58 -4.16 84.26 o -12 0 2 3977.95 3916.26 137.35 o -10 0 2 3102.45 3249.67 111.77 o -8 0 2 453.32 431.87 32.46 o -6 0 2 5479.78 5909.33 102.81 o -4 0 2 1383.15 1258.52 42.69 o -2 0 2 28367.28 28754.88 132.55 o 0 0 2 6714.49 6816.69 43.58 o 2 0 2 27212.82 27481.81 150.94 o 4 0 2 21573.13 20538.45 165.49 o 6 0 2 53464.80 55979.10 324.10 o 8 0 2 1221.17 1120.69 44.77 o 10 0 2 197.78 255.67 45.89 o 12 0 2 1390.51 1302.65 69.39 o 14 0 2 898.21 777.08 72.43 o -15 1 2 22.61 13.91 57.24 o -13 1 2 83.65 .00 78.03 o -11 1 2 138.92 93.70 47.33 o -9 1 2 1416.27 1559.28 64.76 o -7 1 2 55.08 -18.23 43.97 o -5 1 2 1474.14 1463.82 55.32 o -3 1 2 618.41 625.98 24.14 o -1 1 2 417.99 450.26 18.87 o 1 1 2 21118.41 19867.37 117.68 o 3 1 2 1194.29 1149.79 44.77 o 5 1 2 632.91 618.79 31.02 o 7 1 2 258.33 373.83 33.74 o 9 1 2 127.59 113.20 42.05 o 11 1 2 240.16 224.33 50.21 o 13 1 2 108.57 4.16 82.66 o 15 1 2 1.66 10.23 94.66 o -16 2 2 35.45 22.23 60.60 o -14 2 2 606.94 662.76 62.36 o -12 2 2 3031.67 2983.45 113.36 o -10 2 2 1810.43 1896.81 75.15 o -8 2 2 245.06 242.08 31.02 o -6 2 2 3968.81 3874.37 89.70 o -4 2 2 13643.59 13655.84 130.63 o -2 2 2 185372.42 165371.48 1558.64 o 0 2 2 1891.89 1793.59 45.09 o 2 2 2 1205.15 1388.83 52.13 o 4 2 2 326.85 420.04 25.58 o 6 2 2 7496.88 7693.10 129.83 o 8 2 2 2801.48 2510.00 96.10 o 10 2 2 261.17 191.07 48.13 o 12 2 2 319.74 329.54 55.96 o 14 2 2 431.05 391.10 66.68 o -15 3 2 31.45 55.48 56.28 o -13 3 2 863.81 865.18 62.52 o -11 3 2 822.83 841.36 57.24 o -9 3 2 4282.65 4076.16 120.88 o -7 3 2 3451.15 3265.18 95.78 o -5 3 2 9431.57 9570.09 128.07 o -3 3 2 3710.15 3952.08 76.43 o -1 3 2 36559.34 35693.77 195.71 o 1 3 2 18.64 .00 38.53 o 3 3 2 1945.08 1889.78 62.52 o 5 3 2 1866.94 2009.54 73.07 o 7 3 2 820.26 795.15 40.77 o 9 3 2 2341.44 2333.16 92.10 o 11 3 2 445.98 468.17 54.20 o 13 3 2 6.15 18.71 54.36 o -14 4 2 104.31 127.12 57.56 o -12 4 2 1502.53 1479.81 68.75 o -10 4 2 724.70 719.68 55.00 o -8 4 2 1950.56 1889.78 74.67 o -6 4 2 299.76 461.93 32.62 o -4 4 2 4475.33 4479.57 94.66 o -2 4 2 8540.39 8572.68 114.00 o 0 4 2 187.32 226.70 17.96 o 2 4 2 253.40 272.46 26.54 o 4 4 2 3848.07 3804.18 91.14 o 6 4 2 5294.52 5572.28 122.48 o 8 4 2 3354.66 3170.36 110.65 o 10 4 2 342.28 383.42 53.56 o 12 4 2 3.91 .00 81.87 o 14 4 2 18.40 9.75 95.14 o -15 5 2 114.76 109.37 63.64 o -13 5 2 154.24 237.92 55.16 o -11 5 2 496.62 317.87 54.68 o -9 5 2 406.76 431.87 48.45 o -7 5 2 2487.52 2648.47 98.49 o -5 5 2 9836.18 10545.92 155.26 o -3 5 2 9656.96 9642.52 136.23 o -1 5 2 13490.77 13533.36 153.66 o 1 5 2 946.74 910.43 36.78 o 3 5 2 34.75 52.92 27.02 o 5 5 2 4886.10 4822.86 115.92 o 7 5 2 5199.69 4984.99 134.63 o 9 5 2 14322.02 13435.67 225.77 o 11 5 2 865.40 852.23 65.72 o 13 5 2 202.62 307.95 62.52 o -14 6 2 83.11 163.25 59.96 o -12 6 2 210.57 218.41 57.40 o -10 6 2 42.51 53.40 47.81 o -8 6 2 132.75 126.16 44.29 o -6 6 2 77.32 142.30 33.74 o -4 6 2 1878.26 1897.93 68.75 o -2 6 2 483.13 491.03 33.10 o 0 6 2 20.02 27.32 19.81 o 2 6 2 870.92 869.66 39.49 o 4 6 2 3381.70 3545.95 103.29 o 6 6 2 71.79 61.40 43.17 o 8 6 2 926.01 913.95 59.00 o 10 6 2 80.90 95.46 51.01 o 12 6 2 415.49 329.70 61.40 o -13 7 2 488.09 566.02 63.96 o -11 7 2 1882.32 1898.73 79.63 o -9 7 2 3372.08 3123.03 111.61 o -7 7 2 676.58 647.73 53.24 o -5 7 2 1794.91 1827.10 71.15 o -3 7 2 158.95 79.15 33.10 o -1 7 2 5673.11 5671.09 126.16 o 1 7 2 13961.67 14519.26 191.55 o 3 7 2 1662.49 1599.57 64.76 o 5 7 2 3152.72 3161.25 115.12 o 7 7 2 440.68 388.38 54.52 o 9 7 2 859.11 824.89 61.24 o 11 7 2 77.68 -1.92 57.72 o 13 7 2 41.74 -81.87 103.77 o -12 8 2 74.20 89.86 61.24 o -10 8 2 338.11 324.90 61.56 o -8 8 2 270.48 440.67 52.76 o -6 8 2 712.34 715.04 55.16 o -4 8 2 506.90 444.66 50.21 o -2 8 2 735.89 712.32 46.85 o 0 8 2 143.71 158.35 27.46 o 2 8 2 1163.21 1084.88 56.76 o 4 8 2 633.34 591.45 53.72 o 6 8 2 310.87 365.36 51.65 o 8 8 2 261.55 209.46 54.52 o 10 8 2 107.67 152.06 57.40 o 12 8 2 275.59 262.22 67.16 o -11 9 2 1081.54 972.95 78.35 o -9 9 2 236.99 230.09 55.32 o -7 9 2 39.52 -14.55 71.63 o -5 9 2 297.01 403.09 54.20 o -3 9 2 899.32 829.85 59.16 o -1 9 2 4206.91 4045.14 134.47 o 1 9 2 4014.19 3992.53 133.99 o 3 9 2 87.72 15.67 71.95 o 5 9 2 1110.61 1149.95 64.28 o 7 9 2 29.59 -80.43 84.26 o 9 9 2 454.13 442.90 63.48 o 11 9 2 2.54 -12.95 59.96 o -10 10 2 306.01 236.32 63.96 o -8 10 2 30.11 -46.85 54.84 o -6 10 2 372.54 312.43 58.52 o -4 10 2 430.76 482.40 57.24 o -2 10 2 1528.81 1566.63 71.15 o 0 10 2 726.52 671.93 44.32 o 2 10 2 519.98 432.19 57.72 o 4 10 2 1485.84 1567.43 70.67 o 6 10 2 1447.89 1481.09 72.75 o 8 10 2 480.86 508.14 64.28 o 10 10 2 347.82 399.89 69.23 o -9 11 2 107.50 19.51 94.50 o -7 11 2 59.20 82.35 55.16 o -5 11 2 15.35 21.43 51.01 o -3 11 2 229.91 372.71 52.60 o -1 11 2 29.93 65.56 48.29 o 1 11 2 22.60 92.26 54.84 o 3 11 2 23.28 -4.00 84.90 o 5 11 2 590.37 601.52 62.84 o 7 11 2 460.25 552.11 65.40 o 9 11 2 184.27 201.79 65.72 o -8 12 2 481.02 519.17 69.71 o -6 12 2 859.79 829.05 74.03 o -4 12 2 1813.99 1791.60 85.22 o -2 12 2 1492.89 1570.15 78.83 o 0 12 2 7.06 -80.28 61.73 o 2 12 2 176.74 232.01 61.72 o 4 12 2 225.37 190.27 65.24 o 6 12 2 633.81 692.50 74.03 o 8 12 2 469.83 682.42 72.91 o -7 13 2 44.47 -81.71 101.85 o -5 13 2 48.15 -31.02 93.70 o -3 13 2 18.16 87.14 59.48 o -1 13 2 42.59 -98.97 61.88 o 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