#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231756.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_2231756_Fobs loop_ _publ_author_name 'Deng, Xiao-Hui' 'Ran, Jing-Wen' _publ_section_title ; Bis(\m~2~-pyridine-2-carboxamide oximato)bis[(pyridine-2-carboxamide oxime)zinc] dinitrate ; _journal_coeditor_code XU5304 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1323 _journal_page_last m1324 _journal_volume 67 _journal_year 2011 _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 106.794 _cell_angle_gamma 90.000 _cell_length_a 7.4125 _cell_length_b 22.2014 _cell_length_c 9.4225 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file xu5304Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.53 _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 4113.94 3932.77 94.45 o 4 0 0 939.03 951.18 29.78 o 6 0 0 3016.61 3206.33 86.49 o 8 0 0 43.75 21.82 12.82 o 1 1 0 20444.69 22689.34 376.76 o 2 1 0 4061.31 3897.33 66.33 o 3 1 0 6418.92 6383.38 108.03 o 4 1 0 332.24 331.37 16.72 o 5 1 0 3376.29 3380.13 62.20 o 6 1 0 53.42 84.97 8.90 o 7 1 0 228.09 255.71 13.54 o 8 1 0 113.53 104.71 12.84 o 0 2 0 7581.48 8419.19 145.67 o 1 2 0 768.00 829.86 24.29 o 2 2 0 1904.70 1701.07 30.80 o 3 2 0 1671.95 1619.88 30.58 o 4 2 0 2821.42 2742.72 50.29 o 5 2 0 878.38 919.86 25.28 o 6 2 0 146.38 133.79 9.85 o 7 2 0 1065.75 1122.83 28.94 o 8 2 0 4.52 -2.00 8.73 o 1 3 0 2749.25 2997.83 37.81 o 2 3 0 1336.53 1549.34 53.28 o 3 3 0 1921.95 1976.82 36.66 o 4 3 0 2192.15 2121.44 40.29 o 5 3 0 576.46 537.12 15.96 o 6 3 0 1964.48 1723.69 37.08 o 7 3 0 109.07 104.96 9.23 o 8 3 0 766.71 905.41 29.61 o 0 4 0 12351.90 13164.95 190.26 o 1 4 0 3693.18 4133.82 51.95 o 2 4 0 3430.43 3713.85 53.24 o 3 4 0 2066.41 2350.18 42.97 o 4 4 0 4167.98 4352.95 76.81 o 5 4 0 561.50 453.85 22.78 o 6 4 0 0.81 -3.11 7.84 o 7 4 0 2225.20 2219.41 40.57 o 8 4 0 29.28 42.50 10.98 o 1 5 0 1980.67 2040.59 24.19 o 2 5 0 3443.56 3507.09 45.01 o 3 5 0 4051.43 4342.02 75.60 o 4 5 0 1391.09 1483.09 30.35 o 5 5 0 122.30 109.19 7.86 o 6 5 0 450.28 534.92 16.63 o 7 5 0 21.57 12.87 6.98 o 8 5 0 647.80 617.85 24.32 o 0 6 0 8137.88 8524.43 124.08 o 1 6 0 73.02 117.22 3.61 o 2 6 0 17.64 32.05 3.18 o 3 6 0 760.41 672.48 13.80 o 4 6 0 1622.14 1810.82 33.91 o 5 6 0 885.96 914.42 19.46 o 6 6 0 11.79 14.48 5.93 o 7 6 0 1313.57 1333.63 31.34 o 8 6 0 13.34 18.39 19.39 o 1 7 0 11054.42 11337.42 126.15 o 2 7 0 1275.12 1321.34 19.20 o 3 7 0 298.19 225.85 7.94 o 4 7 0 1000.99 931.58 18.62 o 5 7 0 1262.02 1279.27 21.46 o 6 7 0 565.00 474.86 14.68 o 7 7 0 302.45 362.15 14.18 o 8 7 0 51.34 86.17 19.03 o 0 8 0 19662.99 20765.81 260.60 o 1 8 0 91.26 79.03 3.14 o 2 8 0 2749.33 2565.75 30.98 o 3 8 0 911.99 944.80 15.39 o 4 8 0 1449.69 1331.59 21.42 o 5 8 0 80.24 59.32 5.59 o 6 8 0 125.33 133.70 11.37 o 7 8 0 51.77 51.60 7.88 o 8 8 0 6.09 28.11 16.48 o 1 9 0 4337.80 4434.72 44.02 o 2 9 0 634.90 705.57 10.95 o 3 9 0 2826.29 2843.29 38.68 o 4 9 0 225.79 191.88 7.70 o 5 9 0 3272.00 3263.87 46.21 o 6 9 0 23.18 35.33 6.66 o 7 9 0 10.23 12.76 6.82 o 0 10 0 21168.35 23456.38 294.75 o 1 10 0 916.82 865.72 10.93 o 2 10 0 4059.68 4183.64 45.24 o 3 10 0 12.84 8.64 2.84 o 4 10 0 1293.92 1284.13 21.32 o 5 10 0 25.37 16.79 5.06 o 6 10 0 425.21 420.07 14.35 o 7 10 0 526.94 585.73 17.85 o 1 11 0 1522.63 1465.22 16.80 o 2 11 0 798.85 733.31 10.96 o 3 11 0 435.94 447.13 8.43 o 4 11 0 1979.52 1986.51 63.22 o 5 11 0 110.12 142.78 7.44 o 6 11 0 151.00 123.38 8.95 o 7 11 0 0.09 -9.12 6.08 o 0 12 0 1621.72 1673.90 25.14 o 1 12 0 494.83 503.79 7.99 o 2 12 0 23.37 22.02 3.16 o 3 12 0 1967.09 1990.25 24.22 o 4 12 0 347.25 324.09 13.58 o 5 12 0 464.40 520.07 13.34 o 6 12 0 79.58 103.93 8.62 o 7 12 0 480.76 513.29 17.08 o 1 13 0 333.39 264.51 6.57 o 2 13 0 167.63 206.35 6.02 o 3 13 0 229.85 268.72 7.12 o 4 13 0 45.24 25.73 4.37 o 5 13 0 133.85 117.68 7.37 o 6 13 0 564.44 635.63 46.51 o 7 13 0 10.60 7.60 10.24 o 0 14 0 1605.27 1317.01 21.27 o 1 14 0 1189.69 1326.45 17.70 o 2 14 0 1351.60 1208.91 16.68 o 3 14 0 10.38 -0.32 3.31 o 4 14 0 2238.29 2315.78 35.18 o 5 14 0 44.65 28.06 5.47 o 6 14 0 159.56 213.50 13.15 o 7 14 0 253.59 261.00 15.50 o 1 15 0 3354.60 3269.67 46.63 o 2 15 0 252.25 209.62 8.82 o 3 15 0 1937.94 1892.10 26.50 o 4 15 0 514.50 590.23 20.81 o 5 15 0 37.51 29.92 6.81 o 6 15 0 33.71 17.80 7.74 o 0 16 0 2030.77 1934.40 64.33 o 1 16 0 3.78 16.36 4.14 o 2 16 0 1370.71 1575.26 23.37 o 3 16 0 87.32 68.62 6.34 o 4 16 0 942.66 889.14 21.24 o 5 16 0 55.51 47.39 7.35 o 6 16 0 232.28 204.65 18.32 o 1 17 0 2653.04 2628.03 44.15 o 2 17 0 142.13 105.82 7.10 o 3 17 0 1559.95 1567.95 26.62 o 4 17 0 49.96 78.28 7.95 o 5 17 0 1090.22 1079.90 25.11 o 6 17 0 52.10 62.39 19.95 o 0 18 0 1894.65 1910.80 35.89 o 1 18 0 4.16 6.34 4.37 o 2 18 0 1802.00 1615.06 27.56 o 3 18 0 216.22 236.41 9.64 o 4 18 0 441.96 477.37 16.15 o 5 18 0 526.04 582.52 18.17 o 6 18 0 51.42 76.85 11.43 o 1 19 0 212.30 171.97 11.79 o 2 19 0 72.85 88.10 7.17 o 3 19 0 294.78 302.17 10.96 o 4 19 0 315.28 292.22 12.94 o 5 19 0 82.29 71.29 8.79 o 0 20 0 335.78 322.12 14.02 o 1 20 0 368.61 404.08 12.80 o 2 20 0 2.53 1.12 5.20 o 3 20 0 168.91 178.77 10.70 o 4 20 0 17.44 17.38 6.91 o 5 20 0 692.21 717.90 21.02 o 1 21 0 1040.92 954.44 20.35 o 2 21 0 91.24 87.84 7.60 o 3 21 0 320.79 365.98 15.27 o 4 21 0 280.79 265.96 13.31 o 5 21 0 3.91 -0.64 7.11 o 0 22 0 563.90 499.58 20.65 o 1 22 0 136.86 166.90 10.81 o 2 22 0 1166.46 1158.81 28.63 o 3 22 0 96.96 86.85 9.27 o 4 22 0 562.96 542.20 18.65 o 1 23 0 2336.04 2344.28 38.67 o 2 23 0 19.02 24.32 6.44 o 3 23 0 337.63 358.71 18.44 o 4 23 0 0.52 7.04 7.35 o 0 24 0 1478.55 1462.02 39.71 o 1 24 0 225.84 221.14 11.11 o 2 24 0 882.39 878.86 21.36 o 3 24 0 0.01 8.65 7.51 o 1 25 0 590.24 568.53 16.96 o 2 25 0 47.05 38.74 7.54 o 0 26 0 368.80 370.96 20.06 o 1 26 0 149.32 146.62 10.23 o -7 0 1 639.74 514.30 21.90 o -5 0 1 3167.86 3173.99 81.71 o -3 0 1 2460.49 2629.76 65.14 o -1 0 1 6034.10 6643.12 178.47 o 1 0 1 12398.01 12836.93 299.27 o 3 0 1 3.60 4.46 4.70 o 5 0 1 1.11 15.93 7.80 o 7 0 1 613.04 693.79 31.70 o -8 1 1 897.09 892.22 48.50 o -7 1 1 0.62 -0.49 5.20 o -6 1 1 1520.64 1512.96 28.13 o -5 1 1 248.95 187.46 8.81 o -4 1 1 3933.35 4006.89 69.83 o -3 1 1 2456.27 2679.34 40.22 o -2 1 1 30145.57 33660.90 468.07 o -1 1 1 433.92 373.93 9.20 o 0 1 1 7148.91 7671.36 85.48 o 1 1 1 4661.43 5009.27 66.61 o 2 1 1 683.54 630.43 11.26 o 3 1 1 2756.37 2711.66 40.54 o 4 1 1 357.11 444.86 14.93 o 5 1 1 144.27 123.82 20.75 o 6 1 1 276.32 259.32 13.04 o 7 1 1 136.58 191.82 13.00 o 8 1 1 477.97 526.61 20.98 o -8 2 1 258.50 252.63 23.81 o -7 2 1 961.42 1202.58 25.32 o -6 2 1 71.19 55.52 6.39 o -5 2 1 2733.86 2534.65 40.85 o -4 2 1 287.79 270.04 9.76 o -3 2 1 7093.88 6859.34 97.94 o -2 2 1 4124.22 4524.21 64.60 o -1 2 1 3625.79 4062.37 50.87 o 0 2 1 5667.41 6255.80 64.13 o 1 2 1 13.01 2.98 1.93 o 2 2 1 4066.46 4238.76 60.80 o 3 2 1 767.16 717.77 16.63 o 4 2 1 919.99 854.95 16.02 o 5 2 1 1.24 18.64 5.77 o 6 2 1 1263.79 1237.91 29.96 o 7 2 1 143.49 91.65 10.53 o 8 2 1 148.40 156.74 13.26 o -8 3 1 72.17 104.56 13.88 o -7 3 1 1076.32 1043.46 23.16 o -6 3 1 195.24 161.98 10.10 o -5 3 1 509.20 452.24 12.09 o -4 3 1 618.02 787.29 15.40 o -3 3 1 104.34 84.34 4.09 o -2 3 1 4004.94 4399.83 63.22 o -1 3 1 3600.03 3780.00 47.66 o 0 3 1 181.60 210.49 4.03 o 1 3 1 1092.40 1115.02 18.79 o 2 3 1 577.00 625.54 11.77 o 3 3 1 2716.34 2935.16 44.07 o 4 3 1 10.34 5.65 3.15 o 5 3 1 1642.10 1478.34 32.35 o 6 3 1 464.94 452.26 29.51 o 7 3 1 1341.92 1257.86 32.18 o 8 3 1 137.01 143.48 13.00 o -8 4 1 251.81 254.56 18.22 o -7 4 1 76.99 111.86 10.17 o -6 4 1 1049.00 1055.09 21.81 o -5 4 1 37.36 33.98 4.76 o -4 4 1 386.32 428.01 11.35 o -3 4 1 0.16 10.28 2.68 o -2 4 1 2954.74 3310.62 48.39 o -1 4 1 654.41 711.19 9.73 o 0 4 1 40.97 26.59 2.16 o 1 4 1 887.08 883.69 12.15 o 2 4 1 13529.49 14186.45 197.63 o 3 4 1 50.53 101.62 4.93 o 4 4 1 3111.37 3103.52 47.57 o 5 4 1 893.32 1054.14 25.62 o 6 4 1 915.35 994.51 25.98 o 7 4 1 4.79 -2.29 7.63 o 8 4 1 100.68 115.61 15.69 o -8 5 1 31.38 52.36 11.61 o -7 5 1 1452.40 1457.02 29.25 o -6 5 1 503.60 545.18 14.85 o -5 5 1 25.31 12.22 6.81 o -4 5 1 761.72 665.86 14.14 o -3 5 1 91.72 73.59 4.19 o -2 5 1 771.99 802.50 14.19 o -1 5 1 1254.12 1194.50 15.26 o 0 5 1 7119.00 7971.16 89.08 o 1 5 1 9607.25 9972.57 111.37 o 2 5 1 70.89 127.63 5.04 o 3 5 1 1818.28 1502.50 21.65 o 4 5 1 334.39 424.42 12.57 o 5 5 1 628.96 629.05 18.66 o 6 5 1 37.82 55.02 8.21 o 7 5 1 1146.64 1337.89 33.76 o 8 5 1 14.24 9.82 7.90 o -8 6 1 236.73 222.27 24.69 o -7 6 1 541.04 494.50 15.82 o -6 6 1 182.77 209.23 12.12 o -5 6 1 3031.75 2937.92 123.27 o -4 6 1 19.61 31.18 4.20 o -3 6 1 2990.94 3146.82 47.50 o -2 6 1 4055.83 4561.84 57.96 o -1 6 1 3517.88 3672.71 42.43 o 0 6 1 1831.69 1891.07 21.10 o 1 6 1 2153.69 2141.06 23.76 o 2 6 1 6319.39 6662.78 83.27 o 3 6 1 486.23 498.75 11.55 o 4 6 1 3341.41 3101.47 48.07 o 5 6 1 38.65 54.77 9.16 o 6 6 1 364.31 354.49 28.31 o 7 6 1 121.21 133.40 11.59 o -8 7 1 526.54 619.17 37.59 o -7 7 1 6.84 -1.66 6.26 o -6 7 1 1160.29 1081.05 22.77 o -5 7 1 56.89 44.05 5.74 o -4 7 1 3298.00 3462.22 53.22 o -3 7 1 295.54 302.20 8.77 o -2 7 1 2698.65 2509.67 30.20 o -1 7 1 125.27 115.38 3.79 o 0 7 1 460.18 553.14 8.12 o 1 7 1 2341.26 2670.47 27.24 o 2 7 1 359.81 229.64 6.36 o 3 7 1 60.19 61.62 3.46 o 4 7 1 1129.94 1245.49 23.06 o 5 7 1 1892.27 1760.76 44.84 o 6 7 1 746.63 705.03 21.56 o 7 7 1 495.25 486.04 23.63 o -8 8 1 1.67 3.58 14.18 o -7 8 1 1791.96 1951.40 36.60 o -6 8 1 4.45 6.68 5.56 o -5 8 1 4544.35 4880.21 74.27 o -4 8 1 3.10 10.01 3.84 o -3 8 1 2405.69 2191.74 34.93 o -2 8 1 226.35 167.02 5.07 o -1 8 1 11049.39 11316.14 126.32 o 0 8 1 1107.10 1184.67 14.57 o 1 8 1 3241.93 3271.82 33.09 o 2 8 1 263.64 306.26 6.77 o 3 8 1 8.10 -2.24 2.62 o 4 8 1 20.05 40.31 5.07 o 5 8 1 44.09 52.35 7.85 o 6 8 1 219.56 227.59 10.90 o 7 8 1 426.44 430.52 17.79 o -8 9 1 305.43 414.11 31.77 o -7 9 1 38.46 37.96 8.78 o -6 9 1 2721.74 2856.61 47.95 o -5 9 1 262.29 262.58 10.28 o -4 9 1 3854.44 3838.44 66.21 o -3 9 1 42.15 47.98 4.42 o -2 9 1 7774.46 8417.77 95.22 o -1 9 1 904.94 1043.66 14.72 o 0 9 1 7044.14 6837.77 71.37 o 1 9 1 2116.43 2134.12 22.64 o 2 9 1 639.53 725.89 13.52 o 3 9 1 1742.74 1784.40 23.57 o 4 9 1 298.82 349.03 32.86 o 5 9 1 5.70 3.02 5.24 o 6 9 1 11.26 7.13 5.83 o 7 9 1 221.02 183.63 11.16 o -8 10 1 6.15 26.04 16.96 o -7 10 1 523.80 587.95 17.61 o -6 10 1 747.43 739.44 18.63 o -5 10 1 1591.31 1365.50 30.93 o -4 10 1 423.84 431.27 12.22 o -3 10 1 2062.00 2221.33 28.19 o -2 10 1 8814.85 9074.28 102.73 o -1 10 1 1420.17 1490.85 19.98 o 0 10 1 10114.14 10492.04 108.27 o 1 10 1 608.81 537.93 7.94 o 2 10 1 2070.92 2163.55 25.04 o 3 10 1 97.63 106.40 7.57 o 4 10 1 229.91 251.54 9.09 o 5 10 1 190.85 221.78 10.23 o 6 10 1 1120.19 1118.06 30.43 o 7 10 1 119.20 115.13 10.03 o -7 11 1 122.02 127.60 12.37 o -6 11 1 434.07 376.40 13.67 o -5 11 1 51.58 54.90 6.53 o -4 11 1 6.05 9.29 4.45 o -3 11 1 286.07 257.43 7.10 o -2 11 1 2807.60 3211.70 39.09 o -1 11 1 7200.09 7828.31 89.53 o 0 11 1 885.34 857.96 12.23 o 1 11 1 4259.00 4320.39 43.58 o 2 11 1 1692.86 1684.89 20.54 o 3 11 1 5081.16 5196.88 56.16 o 4 11 1 64.73 51.68 5.29 o 5 11 1 1558.63 1635.58 27.18 o 6 11 1 130.31 148.04 9.77 o 7 11 1 568.57 632.11 28.56 o -7 12 1 0.65 -11.43 7.62 o -6 12 1 155.29 173.05 10.01 o -5 12 1 18.77 7.18 7.74 o -4 12 1 1342.60 1266.77 21.22 o -3 12 1 210.44 199.67 6.34 o -2 12 1 10.07 14.17 3.06 o -1 12 1 213.31 197.21 6.14 o 0 12 1 1014.34 919.95 13.09 o 1 12 1 1370.63 1429.07 15.72 o 2 12 1 10655.41 10570.35 109.75 o 3 12 1 674.54 579.07 18.69 o 4 12 1 2967.44 2909.87 42.08 o 5 12 1 70.53 95.08 6.89 o 6 12 1 770.02 875.52 31.48 o 7 12 1 1.44 0.24 6.51 o -7 13 1 289.88 349.94 19.19 o -6 13 1 842.37 802.84 20.21 o -5 13 1 78.53 84.78 7.42 o -4 13 1 2235.19 2229.69 43.19 o -3 13 1 1090.02 1128.17 23.47 o -2 13 1 13.01 9.19 3.18 o -1 13 1 338.51 326.52 8.13 o 0 13 1 1446.44 1568.76 19.85 o 1 13 1 4360.48 4262.57 43.77 o 2 13 1 400.16 412.16 8.21 o 3 13 1 1312.55 1165.52 18.07 o 4 13 1 27.29 9.20 4.62 o 5 13 1 249.45 248.27 9.81 o 6 13 1 82.30 83.69 10.22 o 7 13 1 291.13 334.48 17.40 o -7 14 1 209.97 210.43 14.86 o -6 14 1 380.15 347.49 13.43 o -5 14 1 1292.95 1456.00 25.23 o -4 14 1 12.44 17.89 4.83 o -3 14 1 992.43 864.56 32.92 o -2 14 1 63.93 78.96 4.78 o -1 14 1 501.39 523.86 10.64 o 0 14 1 554.75 567.76 11.81 o 1 14 1 424.06 480.02 8.72 o 2 14 1 1911.65 1966.64 43.95 o 3 14 1 38.52 72.84 5.89 o 4 14 1 77.28 75.55 7.43 o 5 14 1 194.45 167.91 9.89 o 6 14 1 375.03 340.79 16.75 o -7 15 1 4.05 25.40 13.38 o -6 15 1 1500.53 1643.77 32.66 o -5 15 1 497.86 516.89 13.91 o -4 15 1 1469.78 1477.07 25.86 o -3 15 1 143.63 216.21 7.39 o -2 15 1 1944.05 1706.00 57.77 o -1 15 1 385.66 407.60 9.69 o 0 15 1 1736.48 1768.55 25.18 o 1 15 1 16.78 19.58 3.46 o 2 15 1 4.12 2.46 4.10 o 3 15 1 927.74 854.26 23.88 o 4 15 1 116.67 157.19 10.98 o 5 15 1 672.92 728.49 19.39 o 6 15 1 11.97 13.72 8.24 o -6 16 1 8.76 12.89 10.57 o -5 16 1 2120.47 1983.82 37.13 o -4 16 1 0.05 -4.84 4.36 o -3 16 1 1290.82 1363.53 23.36 o -2 16 1 33.33 42.67 5.42 o -1 16 1 2986.69 2765.50 67.46 o 0 16 1 189.62 197.29 7.34 o 1 16 1 1452.52 1352.48 27.34 o 2 16 1 8.26 23.23 5.10 o 3 16 1 444.61 295.29 16.07 o 4 16 1 27.32 18.97 11.92 o 5 16 1 252.87 283.80 12.66 o 6 16 1 61.89 50.41 9.91 o -6 17 1 1713.03 1690.07 34.38 o -5 17 1 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