#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221757.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_2221757_Fobs loop_ _publ_author_name 'Zhang, Xin-Yan' _publ_section_title ; catena-Poly[[aquanickel(II)]-\m-pyridine-2,6-dicarboxylato-[aquanickel(II)]-\m-2,5-di-4-pyridyl-1,3,4-thiadiazole] ; _journal_coeditor_code LH2797 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m497 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.652 _cell_angle_beta 100.629 _cell_angle_gamma 108.077 _cell_length_a 8.2998 _cell_length_b 10.0819 _cell_length_c 17.3184 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file lh2797Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 407.83 _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, -z' 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 0 949.14 999.61 21.40 o 2 0 0 10925.50 10256.53 144.26 o 3 0 0 53.52 42.97 12.32 o 4 0 0 272.62 247.02 22.69 o 5 0 0 472.28 438.34 87.14 o 6 0 0 135.49 158.63 26.69 o 7 0 0 245.20 258.88 34.93 o 8 0 0 166.71 122.95 30.84 o 9 0 0 6.99 27.61 25.78 o -9 1 0 86.75 37.24 26.99 o -8 1 0 1491.89 1561.97 171.04 o -7 1 0 160.45 167.61 61.99 o -6 1 0 2799.00 2865.23 82.47 o -5 1 0 330.47 318.10 23.65 o -4 1 0 2978.87 3718.09 57.55 o -3 1 0 4.96 7.14 8.68 o -2 1 0 2376.14 2443.51 35.68 o -1 1 0 21029.93 20536.33 244.15 o 1 1 0 1408.35 1809.60 35.22 o 2 1 0 115.76 77.70 12.22 o 3 1 0 795.67 621.62 29.20 o 4 1 0 2684.72 2583.45 67.57 o 5 1 0 824.45 773.91 42.25 o 6 1 0 1776.01 1766.00 67.24 o 7 1 0 74.26 66.82 25.04 o 8 1 0 139.07 118.79 50.55 o -9 2 0 465.48 435.36 47.81 o -8 2 0 1.34 -6.83 30.43 o -7 2 0 162.65 139.44 26.33 o -6 2 0 1.24 3.62 14.57 o -5 2 0 651.75 717.02 34.71 o -4 2 0 2794.94 3251.84 53.43 o -3 2 0 1559.05 1490.13 31.68 o -2 2 0 34.30 12.44 5.70 o -1 2 0 1626.44 1349.40 39.59 o 0 2 0 13438.39 12971.24 133.38 o 1 2 0 359.57 371.32 18.88 o 2 2 0 155.55 224.90 22.56 o 3 2 0 5913.54 6376.42 149.21 o 4 2 0 5.06 8.44 12.20 o 5 2 0 939.30 851.25 45.92 o 6 2 0 18.19 -11.16 15.77 o 7 2 0 15.60 22.24 22.34 o 8 2 0 105.61 80.81 32.94 o -9 3 0 251.83 260.82 40.08 o -8 3 0 2.79 -41.87 27.91 o -7 3 0 460.12 554.49 55.34 o -6 3 0 129.10 108.16 15.82 o -5 3 0 3106.98 3257.98 58.82 o -4 3 0 0.84 -3.14 6.27 o -3 3 0 1649.44 1568.68 32.32 o -2 3 0 1309.34 1529.83 24.05 o -1 3 0 1906.85 1739.91 30.14 o 0 3 0 77.73 55.59 8.08 o 1 3 0 420.99 400.94 15.57 o 2 3 0 5618.10 5551.25 100.07 o 3 3 0 1735.17 1850.73 56.28 o 4 3 0 970.86 900.84 43.83 o 5 3 0 50.35 64.24 21.15 o 6 3 0 1.13 8.84 17.88 o 7 3 0 28.25 19.13 20.90 o 8 3 0 104.57 99.93 34.97 o -9 4 0 17.83 -1.16 22.50 o -8 4 0 173.47 179.10 30.49 o -7 4 0 633.07 701.86 89.17 o -6 4 0 2366.61 2347.53 52.98 o -5 4 0 325.00 346.16 20.37 o -4 4 0 2450.40 2493.83 47.41 o -3 4 0 14.86 10.60 6.12 o -2 4 0 673.11 580.32 19.41 o -1 4 0 3056.02 3303.42 50.01 o 0 4 0 3085.39 2885.28 47.14 o 1 4 0 2320.02 2280.35 52.30 o 2 4 0 1615.00 1608.73 35.37 o 3 4 0 347.68 365.53 29.49 o 4 4 0 48.03 50.95 18.75 o 5 4 0 691.26 633.62 59.31 o 6 4 0 15.07 34.51 22.29 o 7 4 0 1809.49 1907.95 84.51 o -8 5 0 394.11 306.05 51.28 o -7 5 0 217.24 240.31 22.48 o -6 5 0 16.69 7.87 10.53 o -5 5 0 670.92 645.22 26.79 o -4 5 0 492.68 469.73 18.15 o -3 5 0 404.28 441.56 20.14 o -2 5 0 4515.38 4846.17 92.55 o -1 5 0 1129.84 1020.48 32.75 o 0 5 0 2858.44 2628.36 47.93 o 1 5 0 1238.15 1201.90 37.09 o 2 5 0 4134.23 3789.06 64.47 o 3 5 0 321.87 313.69 30.62 o 4 5 0 98.38 85.78 23.70 o 5 5 0 1.04 -2.42 17.82 o 6 5 0 938.05 945.69 67.83 o -9 6 0 2.76 -23.85 28.07 o -8 6 0 1080.15 1081.23 86.00 o -7 6 0 24.07 36.09 17.84 o -6 6 0 1472.83 1509.19 88.68 o -5 6 0 15.81 19.29 15.09 o -4 6 0 261.27 234.04 18.31 o -3 6 0 147.75 154.95 14.47 o -2 6 0 342.87 388.45 33.12 o -1 6 0 421.02 453.11 22.42 o 0 6 0 112.06 124.82 14.12 o 1 6 0 1303.58 1301.43 36.87 o 2 6 0 0.19 -16.89 12.63 o 3 6 0 257.76 298.02 86.82 o 4 6 0 11.94 12.21 19.21 o 5 6 0 1412.04 1482.20 69.76 o 6 6 0 418.17 368.85 66.21 o -9 7 0 226.08 154.32 48.03 o -8 7 0 29.05 25.40 20.23 o -7 7 0 145.24 173.71 28.45 o -6 7 0 264.39 262.43 52.50 o -5 7 0 150.80 94.54 34.32 o -4 7 0 36.15 31.78 17.28 o -3 7 0 179.55 160.03 27.91 o -2 7 0 154.33 169.02 16.03 o -1 7 0 453.86 528.58 24.84 o 0 7 0 1228.51 1208.59 36.87 o 1 7 0 255.93 273.50 21.02 o 2 7 0 105.78 106.30 43.81 o 3 7 0 52.14 40.78 22.23 o 4 7 0 14.67 8.34 20.24 o 5 7 0 187.71 180.64 35.57 o -9 8 0 11.53 7.30 29.21 o -8 8 0 478.63 425.70 41.87 o -7 8 0 29.62 10.25 18.39 o -6 8 0 9.30 -2.22 16.80 o -5 8 0 111.85 73.13 21.18 o -4 8 0 11.48 20.67 15.96 o -3 8 0 577.43 618.64 39.41 o -2 8 0 2.18 19.66 16.55 o -1 8 0 52.58 0.47 32.62 o 0 8 0 15.30 -2.05 15.48 o 1 8 0 477.99 499.52 37.30 o 2 8 0 35.67 23.72 19.18 o 3 8 0 122.79 145.40 48.03 o 4 8 0 3.32 -20.27 21.25 o -8 9 0 10.18 63.30 24.42 o -7 9 0 2.82 6.42 19.23 o -6 9 0 203.86 193.51 42.19 o -5 9 0 133.25 148.45 27.26 o -4 9 0 1100.92 1340.54 68.40 o -3 9 0 314.54 339.84 65.72 o -2 9 0 211.72 263.37 31.44 o -1 9 0 10.84 23.80 16.80 o 0 9 0 29.69 3.90 27.67 o 1 9 0 117.21 82.27 37.16 o 2 9 0 374.98 361.87 59.39 o 3 9 0 0.80 20.77 34.56 o -7 10 0 15.63 50.22 24.09 o -6 10 0 1.13 20.54 22.14 o -5 10 0 179.41 210.82 34.01 o -4 10 0 17.53 33.24 21.05 o -3 10 0 24.38 31.08 21.09 o -2 10 0 0.94 -22.08 14.72 o -1 10 0 49.03 74.54 23.40 o 0 10 0 63.07 77.89 33.75 o 1 10 0 317.19 316.60 58.26 o 2 10 0 277.08 292.25 58.91 o -6 11 0 140.45 105.21 29.66 o -5 11 0 14.36 6.02 22.59 o -4 11 0 81.55 91.34 28.04 o -3 11 0 58.54 35.02 22.05 o -2 11 0 2.96 9.21 20.09 o -1 11 0 2.59 -21.87 19.07 o 0 11 0 32.90 7.79 33.92 o 3 -12 1 0.09 -10.20 20.04 o 4 -12 1 50.00 76.53 26.54 o 0 -11 1 8.01 -40.16 26.78 o 1 -11 1 43.80 38.57 36.67 o 2 -11 1 24.73 34.07 20.87 o 3 -11 1 38.22 9.31 20.42 o 4 -11 1 9.15 25.97 21.05 o 5 -11 1 98.05 45.08 40.57 o 6 -11 1 79.59 67.00 35.54 o -2 -10 1 70.44 19.47 34.08 o -1 -10 1 96.05 85.84 37.00 o 0 -10 1 506.40 474.97 63.94 o 1 -10 1 26.37 27.81 27.51 o 2 -10 1 169.10 134.36 26.77 o 3 -10 1 2.77 27.69 18.67 o 4 -10 1 107.66 128.51 27.35 o 5 -10 1 22.99 50.70 23.04 o 6 -10 1 159.50 260.22 88.68 o 7 -10 1 73.25 57.70 24.84 o -3 -9 1 11.40 19.47 30.51 o -2 -9 1 6.78 36.51 31.16 o -1 -9 1 195.43 224.10 47.87 o 0 -9 1 61.09 14.69 16.30 o 1 -9 1 155.35 129.88 25.05 o 2 -9 1 158.49 149.56 25.35 o 3 -9 1 0.24 -21.25 14.17 o 4 -9 1 143.33 154.29 38.62 o 5 -9 1 348.68 353.40 37.38 o 6 -9 1 581.44 538.31 45.43 o 7 -9 1 166.06 136.83 29.78 o 8 -9 1 9.29 38.68 23.50 o -4 -8 1 224.15 226.04 36.42 o -3 -8 1 108.54 164.38 30.73 o -2 -8 1 1122.66 1199.23 56.47 o -1 -8 1 43.54 76.96 21.11 o 0 -8 1 672.60 707.99 39.18 o 1 -8 1 27.27 23.99 16.16 o 2 -8 1 1.21 -2.31 20.61 o 3 -8 1 726.17 714.88 41.99 o 4 -8 1 545.74 494.04 68.64 o 5 -8 1 435.48 457.39 38.15 o 6 -8 1 187.95 175.49 58.58 o 7 -8 1 0.12 30.60 21.74 o 8 -8 1 16.63 11.07 29.78 o -5 -7 1 71.84 80.00 28.23 o -4 -7 1 66.34 110.19 28.11 o -3 -7 1 249.55 309.84 35.07 o -2 -7 1 19.08 1.19 15.34 o -1 -7 1 185.71 233.95 20.07 o 0 -7 1 59.86 58.59 14.58 o 1 -7 1 189.69 223.26 17.47 o 2 -7 1 537.10 592.13 34.94 o 3 -7 1 580.74 520.16 34.59 o 4 -7 1 1145.74 1250.79 51.15 o 5 -7 1 12.99 0.22 13.34 o 6 -7 1 509.45 578.61 40.56 o 7 -7 1 3.13 24.03 17.28 o 8 -7 1 19.68 0.01 26.86 o 9 -7 1 47.36 -14.28 30.67 o -6 -6 1 504.06 469.21 72.86 o -5 -6 1 20.00 3.94 20.31 o -4 -6 1 2105.54 2059.41 74.64 o -3 -6 1 116.00 92.24 24.32 o -2 -6 1 139.39 154.15 24.72 o -1 -6 1 674.65 700.86 27.30 o 0 -6 1 280.49 321.14 26.05 o 1 -6 1 61.17 74.18 17.37 o 2 -6 1 333.01 304.11 16.79 o 3 -6 1 90.07 87.96 12.24 o 4 -6 1 10.96 34.27 14.39 o 5 -6 1 298.46 333.08 30.41 o 6 -6 1 466.34 560.53 64.34 o 7 -6 1 238.11 286.50 36.43 o 8 -6 1 80.23 75.94 35.05 o 9 -6 1 7.20 -32.78 27.91 o -7 -5 1 193.30 228.91 40.92 o -6 -5 1 155.10 149.90 31.84 o -5 -5 1 659.77 711.01 49.62 o -4 -5 1 1.98 -3.99 17.20 o -3 -5 1 10.15 15.40 16.25 o -2 -5 1 3.59 30.37 10.14 o -1 -5 1 3532.33 3334.90 57.22 o 0 -5 1 1897.27 1870.11 55.83 o 1 -5 1 5146.52 4985.53 74.20 o 2 -5 1 7223.04 7061.27 89.75 o 3 -5 1 29.16 13.43 7.85 o 4 -5 1 83.04 80.09 11.73 o 5 -5 1 1067.90 1090.97 38.51 o 6 -5 1 275.57 255.38 27.30 o 7 -5 1 119.09 150.72 40.24 o 8 -5 1 231.71 272.13 53.71 o 9 -5 1 20.14 -10.71 29.05 o -7 -4 1 129.35 80.03 38.86 o -6 -4 1 1548.54 1708.04 72.74 o -5 -4 1 33.16 37.35 20.68 o -4 -4 1 1294.34 1229.93 56.63 o -3 -4 1 13.39 27.55 13.32 o -2 -4 1 3954.02 3939.18 61.75 o -1 -4 1 721.51 712.85 29.53 o 0 -4 1 689.03 692.20 28.51 o 1 -4 1 7222.78 6760.35 82.70 o 2 -4 1 300.63 356.35 29.86 o 3 -4 1 0.06 10.95 6.80 o 4 -4 1 245.85 256.62 16.15 o 5 -4 1 5648.07 5960.95 89.23 o 6 -4 1 623.75 625.98 28.19 o 7 -4 1 3200.56 3244.18 89.95 o 8 -4 1 0.78 -10.60 19.76 o 9 -4 1 134.28 146.21 43.98 o -8 -3 1 197.58 237.46 42.11 o -7 -3 1 903.87 902.61 59.58 o -6 -3 1 148.13 119.88 27.52 o -5 -3 1 82.07 65.61 22.12 o -4 -3 1 0.56 14.89 14.53 o -3 -3 1 947.36 1064.34 41.93 o -2 -3 1 4025.89 4176.60 65.25 o -1 -3 1 1414.66 1498.73 29.79 o 0 -3 1 324.13 332.17 13.69 o 1 -3 1 23587.16 25218.97 310.69 o 2 -3 1 1204.23 1190.08 28.68 o 3 -3 1 383.89 517.16 18.69 o 4 -3 1 1590.50 1539.68 35.52 o 5 -3 1 1333.66 1377.67 36.65 o 6 -3 1 883.25 837.75 31.69 o 7 -3 1 164.82 161.89 26.56 o 8 -3 1 46.16 22.66 27.75 o 9 -3 1 211.47 157.50 32.92 o -8 -2 1 1376.54 1421.95 99.39 o -7 -2 1 10.98 25.75 36.02 o -6 -2 1 487.65 488.96 40.85 o -5 -2 1 364.38 339.24 31.77 o -4 -2 1 1058.40 1115.41 100.53 o -3 -2 1 7204.68 7816.24 130.12 o -2 -2 1 164.08 191.31 17.69 o -1 -2 1 1713.67 1523.02 26.52 o 0 -2 1 437.29 273.21 10.20 o 1 -2 1 1310.19 1310.79 29.92 o 2 -2 1 365.78 328.29 13.20 o 3 -2 1 3845.99 3835.45 74.92 o 4 -2 1 3013.43 3105.65 52.68 o 5 -2 1 1241.55 1260.85 43.11 o 6 -2 1 2188.13 2136.36 69.21 o 7 -2 1 1281.48 1240.50 128.60 o 8 -2 1 135.78 118.80 30.35 o 9 -2 1 1.86 -3.58 23.01 o -8 -1 1 68.93 119.03 31.01 o -7 -1 1 307.36 298.79 93.96 o -6 -1 1 1514.25 1391.70 59.38 o -5 -1 1 6794.98 6609.44 348.64 o -4 -1 1 1336.00 1187.57 44.37 o -3 -1 1 11307.75 11409.34 306.13 o -2 -1 1 5085.93 4619.89 77.57 o -1 -1 1 7.33 5.97 5.85 o 0 -1 1 94.99 124.95 9.74 o 1 -1 1 831.76 484.33 20.69 o 2 -1 1 467.99 598.28 16.00 o 3 -1 1 19.05 27.80 7.44 o 4 -1 1 6049.76 6847.95 153.38 o 5 -1 1 3.32 -0.65 8.22 o 6 -1 1 0.76 14.38 16.11 o 7 -1 1 923.84 953.85 54.93 o 8 -1 1 200.97 291.32 39.41 o 9 -1 1 1043.74 1194.28 71.81 o -9 0 1 4.08 -15.29 24.25 o -8 0 1 104.08 83.15 48.76 o -7 0 1 2.81 -10.27 16.00 o -6 0 1 610.77 592.77 68.24 o -5 0 1 493.83 411.05 66.78 o -4 0 1 7207.02 7858.75 132.93 o -3 0 1 2590.13 2553.34 39.45 o -2 0 1 21.64 176.94 13.75 o -1 0 1 8771.07 9015.91 165.52 o 1 0 1 2890.65 2854.75 45.38 o 2 0 1 477.53 528.59 21.45 o 3 0 1 11734.30 12022.43 387.91 o 4 0 1 68.66 27.91 13.34 o 5 0 1 175.70 169.90 24.60 o 6 0 1 484.89 475.33 38.91 o 7 0 1 50.77 65.51 23.66 o 8 0 1 830.57 863.32 59.69 o 9 0 1 2.69 24.52 35.54 o -9 1 1 48.72 71.53 33.10 o -8 1 1 72.36 79.35 26.59 o -7 1 1 509.68 486.94 40.62 o -6 1 1 1437.71 1501.02 58.00 o -5 1 1 3762.17 3789.32 63.13 o -4 1 1 3485.34 3410.49 54.01 o -3 1 1 521.74 612.88 20.00 o -2 1 1 621.80 640.43 16.08 o -1 1 1 2976.37 2388.98 37.98 o 0 1 1 14014.85 13365.00 236.76 o 1 1 1 331.38 487.17 18.24 o 2 1 1 2279.97 2451.89 52.90 o 3 1 1 4037.27 3881.45 79.11 o 4 1 1 200.91 170.26 21.20 o 5 1 1 2591.45 2399.23 72.94 o 6 1 1 277.26 342.56 35.97 o 7 1 1 3094.85 3155.96 145.48 o 8 1 1 80.24 46.57 27.88 o -9 2 1 31.59 -28.00 20.67 o -8 2 1 16.04 56.67 28.72 o -7 2 1 9.52 26.02 24.75 o -6 2 1 832.95 886.52 44.27 o -5 2 1 12.59 15.53 13.55 o -4 2 1 2945.60 3203.18 53.06 o -3 2 1 425.89 494.22 17.62 o -2 2 1 60.81 39.83 6.90 o -1 2 1 28662.83 28347.51 277.21 o 0 2 1 814.65 815.72 17.99 o 1 2 1 5245.18 5542.47 67.26 o 2 2 1 2554.42 2426.52 55.58 o 3 2 1 224.70 165.21 19.47 o 4 2 1 679.60 630.23 38.78 o 5 2 1 142.84 145.35 31.08 o 6 2 1 1152.47 1238.83 59.09 o 7 2 1 4.29 18.89 21.17 o 8 2 1 186.08 194.69 40.04 o -9 3 1 666.69 793.37 57.02 o -8 3 1 189.35 162.83 29.29 o -7 3 1 1479.99 1628.03 77.57 o -6 3 1 257.18 284.63 31.71 o -5 3 1 1195.11 1392.62 36.53 o -4 3 1 52.06 59.53 10.82 o -3 3 1 100.35 68.07 11.07 o -2 3 1 565.68 596.82 17.73 o -1 3 1 2063.76 1965.92 33.72 o 0 3 1 71.13 66.70 8.55 o 1 3 1 117.33 146.52 10.82 o 2 3 1 5576.16 5541.00 73.91 o 3 3 1 77.39 66.00 16.33 o 4 3 1 1618.05 1597.59 58.21 o 5 3 1 1605.66 1503.86 62.31 o 6 3 1 207.71 181.73 31.68 o 7 3 1 488.61 513.77 134.12 o -9 4 1 14.85 9.85 25.88 o -8 4 1 264.61 218.25 31.31 o -7 4 1 9.86 11.96 12.79 o -6 4 1 22.27 27.07 14.46 o -5 4 1 4390.97 4549.83 74.19 o -4 4 1 104.53 130.76 13.16 o -3 4 1 7612.82 7615.45 81.50 o -2 4 1 1548.94 1497.07 32.03 o -1 4 1 67.27 66.86 12.51 o 0 4 1 95.06 67.21 9.85 o 1 4 1 163.11 132.80 12.36 o 2 4 1 1397.36 1599.01 35.77 o 3 4 1 744.39 650.40 38.15 o 4 4 1 352.47 310.23 50.39 o 5 4 1 196.62 194.00 35.29 o 6 4 1 0.81 -28.57 19.05 o 7 4 1 90.68 67.32 28.53 o -9 5 1 31.66 -1.30 25.15 o -8 5 1 118.67 132.58 38.78 o -7 5 1 17.51 31.78 13.72 o -6 5 1 103.80 122.80 20.45 o -5 5 1 69.84 81.73 13.01 o -4 5 1 3311.82 3215.86 48.17 o -3 5 1 2871.07 2719.14 92.89 o -2 5 1 1218.27 1229.75 31.35 o -1 5 1 1.48 -0.35 7.69 o 0 5 1 864.81 800.37 37.72 o 1 5 1 2950.81 3016.00 54.71 o 2 5 1 1963.22 1888.37 42.99 o 3 5 1 4352.91 4413.20 103.88 o 4 5 1 58.55 52.59 20.97 o 5 5 1 192.60 169.23 36.84 o 6 5 1 70.28 45.62 26.60 o -9 6 1 32.84 29.86 28.40 o -8 6 1 1.82 -1.18 16.48 o -7 6 1 169.89 127.49 34.08 o -6 6 1 21.46 11.77 14.11 o 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