#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216410.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_2216410_Fobs loop_ _publ_author_name 'Zhang, Ling' _publ_section_title ; catena-Poly[[tetra-\m-acetato-\k^8^O:O'-dinickel(II)]-\m-2,3'-dipyridylamine-\k^2^N:N'] ; _journal_coeditor_code DN2259 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2950 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.191 _cell_angle_gamma 90.000 _cell_length_a 13.4008 _cell_length_b 8.4880 _cell_length_c 20.1119 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8350 _[local]_cod_data_source_file dn2259Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb0468 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.01 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 26838.57 25734.68 1856.78 o 6 0 0 258.67 520.03 110.54 o 8 0 0 6498.87 5612.31 451.69 o 10 0 0 3342.16 3955.15 375.84 o 12 0 0 2871.52 3232.75 367.37 o 14 0 0 1125.09 1142.13 317.67 o 1 1 0 62136.30 68032.77 3514.06 o 3 1 0 1100.91 1085.57 91.50 o 5 1 0 249.29 256.83 57.32 o 7 1 0 3375.95 3598.49 216.42 o 9 1 0 10421.96 10396.85 561.47 o 11 1 0 1544.81 1634.46 184.05 o 13 1 0 2046.03 2110.82 448.14 o 15 1 0 284.89 39.50 206.06 o 0 2 0 1735.50 1891.96 158.15 o 2 2 0 467.68 471.74 64.59 o 4 2 0 398.22 408.35 69.40 o 6 2 0 593.66 702.86 89.80 o 8 2 0 6051.27 6026.42 345.96 o 10 2 0 1457.58 1574.97 158.17 o 12 2 0 206.24 209.38 149.17 o 14 2 0 491.35 815.88 211.66 o 1 3 0 208.10 278.62 111.83 o 3 3 0 1572.10 1607.89 78.51 o 5 3 0 2682.95 2861.93 145.83 o 7 3 0 209.90 142.53 71.39 o 9 3 0 537.29 351.60 117.22 o 11 3 0 218.85 178.54 131.60 o 13 3 0 21.69 120.01 165.00 o 0 4 0 8.69 162.01 161.09 o 2 4 0 3019.94 3403.64 149.97 o 4 4 0 16.94 113.32 53.34 o 6 4 0 1675.45 1590.93 96.03 o 8 4 0 202.69 238.22 93.28 o 10 4 0 872.53 724.43 145.46 o 12 4 0 256.22 446.44 260.06 o 14 4 0 68.50 128.70 307.82 o 1 5 0 6464.24 7365.85 297.78 o 3 5 0 4559.75 5015.52 189.26 o 5 5 0 204.04 268.46 87.45 o 7 5 0 896.57 988.85 114.69 o 9 5 0 1675.46 1973.91 157.82 o 11 5 0 987.32 1028.46 275.02 o 13 5 0 457.94 453.71 301.29 o 0 6 0 17676.53 18879.81 1027.73 o 2 6 0 12255.23 14284.28 557.95 o 4 6 0 2859.02 3100.45 162.57 o 6 6 0 46.99 -60.34 90.99 o 8 6 0 901.71 837.48 116.41 o 10 6 0 828.93 675.65 136.49 o 12 6 0 882.47 529.65 222.39 o 1 7 0 3570.40 4505.63 221.09 o 3 7 0 935.55 1011.37 174.56 o 5 7 0 10.55 12.87 134.37 o 7 7 0 378.12 226.52 142.37 o 9 7 0 731.22 528.40 197.66 o 11 7 0 836.14 431.22 302.05 o 0 8 0 476.47 448.97 187.76 o 2 8 0 24.27 50.79 160.07 o 4 8 0 4.51 -29.78 159.52 o 6 8 0 111.77 173.57 157.00 o 8 8 0 240.80 173.83 227.75 o 1 9 0 108.46 -0.97 257.78 o 3 9 0 133.05 189.02 186.20 o 5 9 0 39.89 -250.56 396.06 o 7 9 0 9.26 -43.17 251.19 o 0 10 0 0.46 454.35 440.39 o 2 10 0 25.23 -247.42 294.45 o -15 1 1 175.53 100.99 223.40 o -13 1 1 33.39 -152.38 162.92 o -11 1 1 210.41 165.16 169.85 o -9 1 1 1293.36 1278.17 187.60 o -7 1 1 7191.87 7677.93 506.68 o -5 1 1 11904.85 11419.23 590.91 o -3 1 1 12344.55 11405.12 839.56 o 1 1 1 16436.73 17539.40 1287.69 o 5 1 1 468.56 502.75 103.76 o 7 1 1 579.42 537.40 93.57 o 9 1 1 740.45 1015.95 128.72 o 11 1 1 142.95 -71.59 123.04 o 13 1 1 789.08 680.20 190.69 o 15 1 1 243.39 143.22 208.84 o -14 2 1 303.52 500.75 192.78 o -12 2 1 69.68 -31.23 143.03 o -10 2 1 841.66 914.67 135.50 o -8 2 1 5007.80 4536.33 265.38 o -6 2 1 10408.99 10342.46 946.67 o -4 2 1 3613.12 3478.91 163.17 o -2 2 1 3428.72 3658.66 201.29 o 0 2 1 2689.92 2911.53 234.48 o 2 2 1 21862.33 22918.13 1185.91 o 4 2 1 1934.18 2157.20 127.15 o 6 2 1 9532.89 9903.42 621.42 o 8 2 1 1698.42 1991.83 174.65 o 10 2 1 208.13 266.02 131.71 o 12 2 1 1082.31 988.54 179.81 o 14 2 1 836.99 564.76 208.21 o -13 3 1 162.15 92.50 175.72 o -11 3 1 17.24 -62.59 129.45 o -9 3 1 3990.52 4252.68 267.04 o -7 3 1 8792.26 8092.95 365.72 o -5 3 1 5044.03 5436.23 214.20 o -3 3 1 2142.24 2495.03 163.90 o -1 3 1 611.79 733.63 69.51 o 1 3 1 2647.89 2869.18 137.16 o 3 3 1 8297.84 8948.74 342.19 o 5 3 1 6595.10 6526.44 251.46 o 7 3 1 7552.12 8048.28 742.00 o 9 3 1 136.11 310.89 267.08 o 11 3 1 612.95 675.31 143.52 o 13 3 1 946.93 681.59 176.14 o -14 4 1 126.73 244.40 272.32 o -12 4 1 78.24 130.53 148.04 o -10 4 1 1277.17 1293.20 162.07 o -8 4 1 5954.41 5686.50 586.16 o -6 4 1 14162.71 13908.60 472.60 o -4 4 1 2829.56 3126.04 121.45 o -2 4 1 1665.03 2120.08 186.05 o 2 4 1 2587.91 2779.03 114.42 o 4 4 1 15231.63 15181.12 517.41 o 6 4 1 10807.23 11284.94 438.32 o 8 4 1 1684.92 1656.89 127.47 o 10 4 1 1.32 -244.73 196.31 o 12 4 1 663.67 712.55 255.50 o -13 5 1 45.83 -27.53 212.52 o -11 5 1 97.16 173.84 251.26 o -9 5 1 1665.78 1380.79 145.59 o -7 5 1 5495.13 5782.88 291.00 o -5 5 1 5280.91 5628.33 386.44 o -3 5 1 3212.00 3130.02 145.83 o -1 5 1 279.31 519.17 121.80 o 1 5 1 5220.43 5930.71 487.06 o 3 5 1 7600.45 8531.19 271.95 o 5 5 1 5127.14 5031.85 216.96 o 7 5 1 1135.68 1085.27 105.99 o 9 5 1 32.20 -9.30 106.36 o 11 5 1 200.15 144.13 151.92 o 13 5 1 396.65 10.01 294.11 o -12 6 1 0.97 132.69 203.81 o -10 6 1 156.93 94.40 138.71 o -8 6 1 25.83 -34.67 117.26 o -6 6 1 282.83 256.48 106.39 o -4 6 1 627.06 939.10 127.35 o -2 6 1 331.32 958.64 100.11 o 0 6 1 601.27 1302.09 132.72 o 2 6 1 2159.48 2463.54 167.12 o 4 6 1 491.52 423.70 79.47 o 6 6 1 94.95 16.36 90.08 o 8 6 1 64.05 -50.08 106.06 o 10 6 1 18.14 128.73 129.08 o 12 6 1 122.20 135.37 190.80 o -11 7 1 23.29 177.30 216.27 o -9 7 1 54.65 185.17 166.73 o -7 7 1 896.60 858.68 153.51 o -5 7 1 498.68 658.70 139.15 o -3 7 1 0.43 61.19 128.52 o -1 7 1 74.23 266.61 105.98 o 1 7 1 2.13 -12.65 104.75 o 3 7 1 15.18 206.85 142.23 o 5 7 1 201.47 99.37 135.24 o 7 7 1 38.76 -149.19 136.54 o 9 7 1 33.61 99.48 150.41 o -8 8 1 340.25 153.60 356.72 o -6 8 1 1011.55 869.81 172.43 o -4 8 1 354.27 328.96 162.11 o -2 8 1 0.93 -70.86 172.87 o 0 8 1 623.59 369.48 165.82 o 2 8 1 995.35 960.16 168.23 o 4 8 1 1044.67 1025.21 293.07 o 6 8 1 489.08 426.53 209.90 o 8 8 1 268.20 234.16 301.01 o -7 9 1 533.85 384.29 377.01 o -5 9 1 1142.75 906.66 205.37 o -3 9 1 305.11 241.28 287.34 o -1 9 1 87.52 -278.42 239.86 o 1 9 1 748.60 443.90 262.25 o 3 9 1 1485.11 1219.12 202.37 o 5 9 1 639.16 875.71 246.40 o -2 10 1 36.79 276.47 300.89 o 0 10 1 90.82 -46.36 295.29 o 2 10 1 849.16 794.80 303.03 o -14 0 2 3254.92 3623.76 402.23 o -12 0 2 2571.52 2991.50 344.70 o -10 0 2 228.44 263.28 153.31 o -8 0 2 311.80 444.99 124.50 o -6 0 2 43116.23 45984.38 3311.83 o 2 0 2 2115.21 2117.32 169.61 o 4 0 2 1478.84 1805.87 162.59 o 6 0 2 4737.04 4817.94 389.64 o 8 0 2 18331.16 19420.87 1430.67 o 10 0 2 3957.53 4370.29 396.74 o 12 0 2 122.31 -176.54 230.28 o 14 0 2 20.84 110.46 248.52 o -15 1 2 1292.47 1691.32 251.21 o -13 1 2 3165.07 2934.29 258.82 o -11 1 2 806.27 916.20 236.25 o -9 1 2 2105.32 2234.07 170.44 o -7 1 2 3854.79 4416.02 290.56 o -5 1 2 10749.31 11142.82 581.13 o -3 1 2 11019.41 11323.06 836.89 o -1 1 2 49723.82 51220.36 2640.44 o 1 1 2 19989.39 21764.85 1599.15 o 3 1 2 6808.08 6609.05 493.97 o 5 1 2 5931.43 6181.62 371.81 o 7 1 2 13556.84 13009.28 1054.79 o 9 1 2 10363.29 10135.49 841.94 o 11 1 2 182.14 176.09 138.17 o 13 1 2 149.67 11.85 168.52 o -14 2 2 610.83 561.36 204.19 o -12 2 2 623.84 493.46 152.59 o -10 2 2 690.40 566.83 125.61 o -8 2 2 168.19 279.81 89.82 o -6 2 2 1806.63 2325.78 214.47 o -4 2 2 497.85 562.92 97.28 o -2 2 2 4137.08 4389.01 339.61 o 2 2 2 5829.75 5430.93 421.35 o 4 2 2 2088.42 2266.44 182.84 o 6 2 2 7617.07 7382.60 320.39 o 8 2 2 8947.32 9232.35 502.54 o 10 2 2 385.38 435.97 133.80 o 12 2 2 113.88 75.44 202.08 o 14 2 2 16.54 -120.80 185.73 o -15 3 2 1.43 -117.19 207.40 o -13 3 2 0.36 25.45 169.89 o -11 3 2 1.74 -59.25 130.02 o -9 3 2 792.50 912.68 130.01 o -7 3 2 119.93 456.29 152.94 o -5 3 2 345.44 500.48 94.29 o -3 3 2 1112.37 1197.14 79.81 o -1 3 2 53.42 261.30 166.30 o 1 3 2 2621.75 2915.87 190.55 o 3 3 2 22.24 -22.61 44.64 o 5 3 2 1029.12 1085.09 73.75 o 7 3 2 48.81 0.96 71.58 o 9 3 2 183.15 275.35 109.48 o 11 3 2 55.86 46.25 116.52 o 13 3 2 56.20 -73.19 147.16 o -14 4 2 111.93 -132.86 189.87 o -12 4 2 587.57 471.23 165.53 o -10 4 2 74.33 97.06 136.42 o -8 4 2 576.83 324.21 98.31 o -6 4 2 46.72 241.95 56.21 o -4 4 2 1522.12 1527.28 76.69 o -2 4 2 1422.40 1693.97 112.72 o 0 4 2 483.70 503.09 59.25 o 2 4 2 1065.53 1486.09 169.95 o 4 4 2 5087.12 5276.11 220.14 o 6 4 2 7105.24 7503.60 270.02 o 8 4 2 2316.39 2446.82 161.81 o 10 4 2 187.81 141.53 141.64 o 12 4 2 106.52 -42.50 180.02 o -13 5 2 715.65 648.22 461.37 o -11 5 2 1528.81 1646.99 204.71 o -9 5 2 4.16 54.19 116.48 o -7 5 2 719.52 833.49 177.42 o -5 5 2 2292.37 2254.68 173.19 o -3 5 2 7678.06 7590.21 267.82 o -1 5 2 5384.81 5961.15 218.15 o 1 5 2 8764.90 9315.67 325.02 o 3 5 2 1073.72 1014.51 120.00 o 5 5 2 4878.70 5209.69 262.09 o 7 5 2 4966.63 5084.59 230.30 o 9 5 2 1357.07 983.37 119.85 o 11 5 2 470.49 279.26 156.98 o -12 6 2 1042.85 751.43 210.94 o -10 6 2 299.18 279.36 139.60 o -8 6 2 93.53 144.99 127.57 o -6 6 2 2171.84 2069.58 209.79 o -4 6 2 5975.92 6413.00 321.53 o -2 6 2 8190.43 8517.49 349.16 o 0 6 2 9891.07 10661.03 428.23 o 2 6 2 1960.20 1782.35 119.88 o 4 6 2 5.00 -47.10 77.36 o 6 6 2 3626.67 3097.39 148.74 o 8 6 2 1378.48 1203.13 128.44 o 10 6 2 1606.17 1687.45 155.86 o 12 6 2 122.30 54.98 282.53 o -11 7 2 290.29 51.08 328.48 o -9 7 2 232.29 141.52 152.34 o -7 7 2 68.61 143.64 166.39 o -5 7 2 561.83 769.78 243.05 o -3 7 2 3517.71 3850.01 233.55 o -1 7 2 2289.34 2492.60 181.25 o 1 7 2 722.98 1118.99 192.50 o 3 7 2 7.20 -37.36 134.77 o 5 7 2 945.83 656.74 140.07 o 7 7 2 825.87 733.93 111.23 o 9 7 2 1611.59 1539.81 155.82 o -8 8 2 96.83 153.94 226.45 o -6 8 2 5.90 -2.15 156.18 o -4 8 2 673.85 514.49 167.06 o -2 8 2 446.78 741.06 168.45 o 0 8 2 264.61 457.09 159.28 o 2 8 2 10.87 -63.31 160.51 o 4 8 2 215.79 405.26 156.59 o 6 8 2 173.85 285.07 182.69 o 8 8 2 654.41 674.59 234.02 o -7 9 2 9.66 124.12 232.97 o -5 9 2 146.01 240.48 194.50 o -3 9 2 159.07 216.39 189.68 o -1 9 2 121.61 73.41 257.76 o 1 9 2 140.08 130.79 183.52 o 3 9 2 0.75 3.53 191.50 o 5 9 2 1.07 -226.63 285.47 o -2 10 2 11.74 -442.13 294.75 o 0 10 2 17.83 -160.10 426.39 o 2 10 2 0.04 88.13 297.70 o -15 1 3 22.26 -54.37 198.94 o -13 1 3 548.77 866.92 197.04 o -11 1 3 593.14 369.07 134.01 o -9 1 3 4263.49 4552.08 272.94 o -7 1 3 13204.45 12477.94 655.16 o -5 1 3 11540.13 12065.83 627.72 o -3 1 3 9102.33 8676.99 646.79 o -1 1 3 69.84 200.02 50.11 o 1 1 3 8669.39 7622.39 330.76 o 3 1 3 671.36 654.93 54.26 o 5 1 3 872.18 955.68 82.14 o 7 1 3 2238.64 2702.83 630.41 o 9 1 3 15.87 -19.51 115.48 o 11 1 3 587.00 680.03 120.70 o 13 1 3 229.47 156.55 172.41 o -14 2 3 72.74 -188.78 208.05 o -12 2 3 192.72 -11.53 142.34 o -10 2 3 1335.36 1615.53 156.37 o -8 2 3 3903.34 4235.60 255.99 o -6 2 3 9737.80 11026.70 580.36 o -4 2 3 48.30 12.07 35.79 o -2 2 3 2611.55 2906.85 241.09 o 0 2 3 62394.94 59069.10 4322.84 o 2 2 3 2048.08 1933.30 128.85 o 4 2 3 7249.16 6871.13 263.25 o 6 2 3 2072.70 2022.89 97.67 o 8 2 3 243.82 183.06 80.33 o 10 2 3 672.18 703.46 114.60 o 12 2 3 1353.55 1450.17 152.47 o 14 2 3 769.18 671.22 208.92 o -15 3 3 4.57 119.31 226.81 o -13 3 3 101.89 148.22 167.92 o -11 3 3 552.59 467.05 138.50 o -9 3 3 4925.43 5382.16 319.73 o -7 3 3 3504.56 4201.50 250.27 o -5 3 3 3432.25 3480.94 132.77 o -3 3 3 834.35 739.72 61.63 o -1 3 3 18848.96 18999.79 1023.48 o 1 3 3 37519.79 39775.79 1462.09 o 3 3 3 9259.47 9624.01 372.25 o 5 3 3 1266.21 1403.81 101.10 o 7 3 3 59.62 13.30 69.90 o 9 3 3 1524.78 1752.40 137.96 o 11 3 3 1052.97 1012.29 137.24 o 13 3 3 1945.65 2044.93 302.52 o -14 4 3 19.71 70.72 203.36 o -12 4 3 408.98 451.41 169.56 o -10 4 3 4064.37 3917.96 436.04 o -8 4 3 5784.60 5929.38 251.63 o -6 4 3 2827.40 3518.12 141.78 o -4 4 3 8.87 -0.49 63.96 o -2 4 3 2986.67 3615.56 157.62 o 0 4 3 16866.93 16922.93 641.90 o 2 4 3 28820.72 30564.22 1025.50 o 4 4 3 5057.27 5210.33 218.51 o 6 4 3 1273.12 1350.88 134.16 o 8 4 3 1432.11 1370.63 130.19 o 10 4 3 499.00 513.83 250.21 o 12 4 3 1390.53 1368.17 207.98 o -13 5 3 435.19 519.96 204.29 o -11 5 3 820.91 1103.69 267.76 o -9 5 3 4661.96 4582.95 306.32 o -7 5 3 3376.18 3119.96 157.25 o -5 5 3 538.98 588.44 67.38 o -3 5 3 939.40 1183.25 88.93 o -1 5 3 5561.07 5955.26 247.28 o 1 5 3 2523.43 2929.38 125.68 o 3 5 3 4781.76 4759.44 187.07 o 5 5 3 1082.13 1220.84 91.37 o 7 5 3 17.52 -55.38 91.17 o 9 5 3 502.74 499.54 110.17 o 11 5 3 702.20 500.10 178.06 o -12 6 3 32.27 186.94 205.06 o -10 6 3 139.30 54.20 155.40 o -8 6 3 239.73 322.83 114.71 o -6 6 3 41.32 228.92 134.90 o -4 6 3 59.25 264.98 112.06 o -2 6 3 239.91 447.05 149.45 o 0 6 3 1670.63 2014.31 129.38 o 2 6 3 23.28 -74.03 89.19 o 4 6 3 135.37 204.67 81.86 o 6 6 3 39.81 60.99 87.64 o 8 6 3 193.73 333.95 111.05 o 10 6 3 179.82 229.61 153.79 o -11 7 3 157.10 247.55 303.22 o -9 7 3 286.20 582.00 198.12 o -7 7 3 769.99 843.95 186.78 o -5 7 3 1072.60 1031.32 151.36 o -3 7 3 515.65 630.45 129.46 o -1 7 3 30.78 214.05 108.09 o 1 7 3 1.64 42.04 203.04 o 3 7 3 198.77 142.24 131.80 o 5 7 3 0.64 36.82 125.58 o 7 7 3 9.95 109.85 108.32 o 9 7 3 29.41 126.78 128.67 o -8 8 3 366.92 377.26 218.47 o -6 8 3 511.36 528.82 175.49 o -4 8 3 0.07 -10.06 143.60 o -2 8 3 1192.10 1013.07 276.21 o 0 8 3 1407.69 1587.08 191.15 o 2 8 3 1476.62 1485.99 184.38 o 4 8 3 405.52 880.69 309.59 o 6 8 3 83.78 163.07 155.26 o 8 8 3 0.18 -226.09 206.66 o -7 9 3 543.32 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