#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217014.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_2217014_Fobs loop_ _publ_author_name 'Zhu, Licai' 'Zhu, Hebing' 'Sun, Feng' _publ_section_title ; Poly[[diaquanickel(II)]-\m~2~-4,4'-bipyridine-\k^2^N:N'-\m-p-phenylenedioxydiacetato-\k^2^O:O'] ; _journal_coeditor_code DN2287 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m57 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.157 _cell_angle_beta 96.818 _cell_angle_gamma 97.341 _cell_length_a 5.7541 _cell_length_b 8.1704 _cell_length_c 10.6437 _exptl_crystal_F_000 246.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file dn2287Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.84 _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 2197.99 2365.11 18.63 o 2 0 0 38.08 32.85 1.01 o 3 0 0 113.60 102.34 1.90 o 4 0 0 468.13 483.37 8.08 o 5 0 0 44.19 45.34 2.59 o 6 0 0 610.28 589.50 10.06 o 7 0 0 57.33 50.88 4.59 o -7 1 0 44.91 40.13 7.83 o -6 1 0 106.41 117.40 4.53 o -5 1 0 87.88 80.44 3.22 o -4 1 0 571.80 562.82 7.19 o -3 1 0 1082.49 1112.69 11.64 o -2 1 0 17.41 10.72 0.63 o -1 1 0 231.85 291.88 3.73 o 0 1 0 1150.00 1245.73 12.94 o 1 1 0 22.83 11.13 0.83 o 2 1 0 324.18 274.53 3.12 o 3 1 0 106.02 99.98 2.66 o 4 1 0 212.07 198.98 4.53 o 5 1 0 1.83 1.83 1.24 o 6 1 0 51.88 54.40 3.05 o -7 2 0 86.07 107.59 11.14 o -6 2 0 0.53 0.32 1.52 o -5 2 0 7.67 7.04 1.88 o -4 2 0 306.96 286.38 4.73 o -3 2 0 1224.59 1279.90 13.70 o -2 2 0 20.50 31.30 0.96 o -1 2 0 369.73 330.27 4.04 o 0 2 0 304.70 367.48 3.82 o 1 2 0 156.14 154.31 8.89 o 2 2 0 826.52 807.51 8.29 o 3 2 0 906.08 954.23 9.62 o 4 2 0 117.69 120.01 3.69 o 5 2 0 195.73 189.82 4.73 o 6 2 0 31.13 30.14 2.58 o -7 3 0 1.94 -1.07 3.20 o -6 3 0 2.08 0.59 1.53 o -5 3 0 6.59 11.48 1.80 o -4 3 0 75.09 62.14 3.00 o -3 3 0 321.45 282.67 3.54 o -2 3 0 232.92 193.02 2.43 o -1 3 0 385.69 360.65 7.26 o 0 3 0 186.25 168.44 2.62 o 1 3 0 1508.93 1571.17 16.79 o 2 3 0 83.55 64.98 2.43 o 3 3 0 8.61 6.58 1.39 o 4 3 0 16.83 12.36 1.78 o 5 3 0 32.71 31.49 2.69 o 6 3 0 4.46 4.51 1.76 o -6 4 0 83.37 84.42 5.19 o -5 4 0 170.98 167.19 4.82 o -4 4 0 76.94 77.34 3.08 o -3 4 0 74.98 71.20 3.01 o -2 4 0 1234.52 1202.23 13.02 o -1 4 0 265.37 279.72 3.69 o 0 4 0 2.77 0.56 0.62 o 1 4 0 369.74 369.87 4.68 o 2 4 0 337.55 330.70 5.30 o 3 4 0 36.36 30.85 2.04 o 4 4 0 98.51 103.04 2.66 o 5 4 0 42.04 49.42 4.16 o -6 5 0 84.51 78.38 4.01 o -5 5 0 279.29 255.34 6.37 o -4 5 0 82.20 74.93 3.35 o -3 5 0 170.45 172.98 6.23 o -2 5 0 169.55 166.51 3.95 o -1 5 0 304.97 304.11 5.40 o 0 5 0 295.02 286.27 3.69 o 1 5 0 455.42 450.75 6.23 o 2 5 0 430.74 436.80 6.70 o 3 5 0 410.55 412.56 7.09 o 4 5 0 204.66 207.24 6.41 o 5 5 0 44.87 40.39 3.39 o -6 6 0 28.58 29.98 3.94 o -5 6 0 21.68 27.27 3.13 o -4 6 0 0.55 0.66 1.92 o -3 6 0 452.10 446.18 9.43 o -2 6 0 274.94 267.39 6.40 o -1 6 0 589.15 577.86 10.95 o 0 6 0 284.80 285.78 6.59 o 1 6 0 23.94 21.25 1.76 o 2 6 0 33.54 32.73 2.45 o 3 6 0 181.30 177.98 4.78 o 4 6 0 90.93 96.15 3.99 o -5 7 0 17.13 21.55 3.08 o -4 7 0 66.85 78.85 4.37 o -3 7 0 63.87 63.02 3.21 o -2 7 0 71.82 68.97 3.19 o -1 7 0 185.87 183.83 7.74 o 0 7 0 252.09 258.55 7.37 o 1 7 0 13.90 13.91 3.05 o 2 7 0 0.42 1.95 2.20 o 3 7 0 55.17 53.50 4.07 o 4 7 0 24.95 29.30 3.03 o -5 8 0 1.16 2.28 3.36 o -4 8 0 212.73 215.27 9.07 o -3 8 0 1.86 3.83 1.67 o -2 8 0 93.84 83.28 4.91 o -1 8 0 59.65 48.90 3.58 o 0 8 0 202.07 217.63 8.53 o 1 8 0 25.96 33.74 4.37 o 2 8 0 85.78 100.08 12.16 o 3 8 0 15.02 10.82 3.80 o -3 9 0 71.73 75.98 4.98 o -2 9 0 74.32 69.70 8.04 o -1 9 0 36.55 46.15 4.86 o 0 9 0 190.93 200.30 14.16 o 1 9 0 39.45 34.38 4.87 o 1 -10 1 170.81 155.24 20.58 o -2 -9 1 47.20 56.30 9.31 o -1 -9 1 30.81 28.28 4.45 o 0 -9 1 72.26 52.46 5.23 o 1 -9 1 2.91 1.58 2.22 o 2 -9 1 3.56 4.56 4.15 o 3 -9 1 123.92 131.69 15.20 o 4 -9 1 89.91 93.01 6.91 o -3 -8 1 45.53 58.32 5.90 o -2 -8 1 127.67 120.77 7.04 o -1 -8 1 95.08 100.52 6.35 o 0 -8 1 116.47 122.30 6.40 o 1 -8 1 59.78 66.70 8.40 o 2 -8 1 6.82 6.44 1.98 o 3 -8 1 52.16 55.68 3.77 o 4 -8 1 36.70 37.87 3.70 o 5 -8 1 40.98 50.15 11.36 o -4 -7 1 30.95 29.39 3.08 o -3 -7 1 2.81 5.89 1.83 o -2 -7 1 19.82 27.56 2.18 o -1 -7 1 12.87 13.48 2.88 o 0 -7 1 278.40 271.24 8.80 o 1 -7 1 98.70 105.47 4.30 o 2 -7 1 74.03 75.85 4.03 o 3 -7 1 0.60 0.84 1.30 o 4 -7 1 47.06 58.39 3.90 o 5 -7 1 18.70 20.68 2.99 o -5 -6 1 41.92 46.64 4.70 o -4 -6 1 112.10 112.35 4.34 o -3 -6 1 35.18 39.49 2.59 o -2 -6 1 13.22 14.42 1.87 o -1 -6 1 367.49 370.51 6.64 o 0 -6 1 549.73 577.98 7.32 o 1 -6 1 311.82 302.19 5.76 o 2 -6 1 808.31 774.16 10.41 o 3 -6 1 261.47 258.81 5.52 o 4 -6 1 154.25 145.55 5.32 o 5 -6 1 161.89 159.97 5.95 o 6 -6 1 121.51 112.11 6.26 o -5 -5 1 23.01 16.92 2.51 o -4 -5 1 288.81 277.45 6.65 o -3 -5 1 367.93 383.30 7.38 o -2 -5 1 87.73 87.40 3.20 o -1 -5 1 300.96 272.58 4.48 o 0 -5 1 329.20 318.53 3.87 o 1 -5 1 294.60 297.62 4.32 o 2 -5 1 249.32 241.61 4.76 o 3 -5 1 135.71 133.75 3.67 o 4 -5 1 10.00 11.10 2.34 o 5 -5 1 87.18 89.94 3.97 o 6 -5 1 87.27 96.59 4.45 o -6 -4 1 20.09 21.26 3.58 o -5 -4 1 2.52 3.59 1.65 o -4 -4 1 59.35 61.79 3.17 o -3 -4 1 9.24 5.43 1.48 o -2 -4 1 517.28 515.45 7.69 o -1 -4 1 11.17 6.18 0.97 o 0 -4 1 12.88 24.98 1.01 o 1 -4 1 16.76 11.53 1.01 o 2 -4 1 54.93 37.99 1.40 o 3 -4 1 21.88 34.95 1.74 o 4 -4 1 171.56 167.84 6.77 o 5 -4 1 218.31 215.84 5.63 o 6 -4 1 24.30 27.71 2.81 o -6 -3 1 10.91 13.11 2.42 o -5 -3 1 15.71 17.28 3.87 o -4 -3 1 52.06 54.53 4.28 o -3 -3 1 22.20 19.85 1.40 o -2 -3 1 915.15 942.78 10.95 o -1 -3 1 1.46 0.95 0.62 o 0 -3 1 42.33 39.69 3.22 o 1 -3 1 1594.20 1636.18 13.90 o 2 -3 1 3614.24 3680.29 28.57 o 3 -3 1 124.86 116.92 2.31 o 4 -3 1 179.08 169.98 3.75 o 5 -3 1 0.67 1.63 1.40 o 6 -3 1 1.03 3.62 1.76 o 7 -3 1 58.31 62.68 9.43 o -6 -2 1 16.53 20.50 2.18 o -5 -2 1 272.54 251.62 5.29 o -4 -2 1 0.65 0.29 1.44 o -3 -2 1 1012.98 1030.00 15.95 o -2 -2 1 1552.88 1594.72 12.64 o -1 -2 1 34.29 45.16 2.24 o 0 -2 1 325.01 409.28 4.52 o 1 -2 1 2347.55 2363.67 17.30 o 2 -2 1 211.54 192.44 3.70 o 3 -2 1 245.66 250.98 7.47 o 4 -2 1 328.51 321.74 5.24 o 5 -2 1 1.07 0.74 1.25 o 6 -2 1 10.98 6.70 1.79 o 7 -2 1 49.19 53.87 8.97 o -6 -1 1 332.37 334.46 6.55 o -5 -1 1 954.85 929.99 12.59 o -4 -1 1 21.29 26.13 1.67 o -3 -1 1 272.57 270.15 3.50 o -2 -1 1 1462.18 1499.21 11.70 o -1 -1 1 6586.24 6999.95 57.29 o 0 -1 1 370.38 351.70 3.65 o 1 -1 1 3927.28 4013.91 28.45 o 2 -1 1 357.70 431.43 4.47 o 3 -1 1 543.04 537.16 6.26 o 4 -1 1 986.23 958.03 10.67 o 5 -1 1 1368.66 1348.05 16.35 o 6 -1 1 110.76 113.59 4.32 o 7 -1 1 77.41 94.07 6.85 o -7 0 1 2.24 2.69 2.98 o -6 0 1 31.77 39.91 5.54 o -5 0 1 36.30 38.16 2.72 o -4 0 1 23.05 25.44 1.20 o -3 0 1 122.69 111.03 1.72 o -2 0 1 386.16 358.37 4.67 o -1 0 1 2483.23 2621.89 26.39 o 0 0 1 884.28 936.74 11.14 o 1 0 1 595.93 616.81 7.48 o 2 0 1 350.00 335.16 3.65 o 3 0 1 927.13 923.97 9.48 o 4 0 1 18.80 18.22 1.73 o 5 0 1 147.35 140.51 4.32 o 6 0 1 1.10 0.75 1.52 o -7 1 1 4.42 8.73 5.39 o -6 1 1 49.65 64.34 2.95 o -5 1 1 87.98 93.80 2.96 o -4 1 1 753.02 776.09 7.61 o -3 1 1 349.90 351.98 3.72 o -2 1 1 933.07 964.46 9.91 o -1 1 1 81.13 77.31 1.35 o 0 1 1 1538.42 1672.01 13.38 o 1 1 1 14.60 7.01 0.73 o 2 1 1 805.93 827.75 8.11 o 3 1 1 62.03 56.35 1.86 o 4 1 1 47.22 44.35 2.49 o 5 1 1 25.85 23.83 2.07 o 6 1 1 38.99 43.31 3.10 o -7 2 1 18.84 20.26 4.34 o -6 2 1 12.98 17.34 2.28 o -5 2 1 277.41 267.69 4.91 o -4 2 1 544.11 524.72 6.67 o -3 2 1 104.64 157.63 2.25 o -2 2 1 279.00 377.33 3.78 o -1 2 1 21.15 12.58 1.06 o 0 2 1 20.91 14.94 0.90 o 1 2 1 2.93 0.01 0.58 o 2 2 1 1262.26 1313.07 12.63 o 3 2 1 27.84 40.89 1.64 o 4 2 1 33.31 27.35 2.21 o 5 2 1 175.91 170.83 4.59 o 6 2 1 137.20 131.46 4.59 o -7 3 1 26.28 32.95 8.62 o -6 3 1 2.41 2.99 1.60 o -5 3 1 19.26 20.69 2.00 o -4 3 1 301.67 297.43 5.57 o -3 3 1 442.33 418.40 4.36 o -2 3 1 241.35 225.62 3.39 o -1 3 1 1067.92 1042.43 11.24 o 0 3 1 299.23 294.39 3.83 o 1 3 1 761.91 758.81 7.31 o 2 3 1 871.12 892.80 9.58 o 3 3 1 168.36 173.81 4.35 o 4 3 1 32.57 35.44 1.98 o 5 3 1 71.70 75.17 3.76 o 6 3 1 58.84 61.50 9.59 o -6 4 1 160.72 161.65 5.12 o -5 4 1 178.26 164.35 4.77 o -4 4 1 275.45 266.51 5.50 o -3 4 1 511.71 502.82 8.64 o -2 4 1 1630.44 1686.84 20.53 o -1 4 1 233.58 219.49 3.67 o 0 4 1 330.63 357.99 4.39 o 1 4 1 1337.78 1399.58 12.30 o 2 4 1 260.90 265.81 5.03 o 3 4 1 26.80 27.59 2.03 o 4 4 1 91.45 89.28 3.10 o 5 4 1 41.43 53.17 3.59 o -6 5 1 86.54 94.03 7.63 o -5 5 1 32.61 35.65 2.73 o -4 5 1 24.84 26.48 2.52 o -3 5 1 20.13 22.79 1.91 o -2 5 1 912.24 924.12 13.24 o -1 5 1 6.65 4.73 1.24 o 0 5 1 0.87 0.66 0.75 o 1 5 1 54.50 50.60 2.25 o 2 5 1 277.23 281.76 5.32 o 3 5 1 131.85 136.69 4.21 o 4 5 1 248.76 245.87 5.73 o 5 5 1 18.78 19.22 2.81 o -6 6 1 53.56 61.06 8.81 o -5 6 1 46.43 51.17 3.67 o -4 6 1 0.63 2.05 1.69 o -3 6 1 276.52 271.45 5.79 o -2 6 1 490.09 476.45 7.78 o -1 6 1 173.14 173.02 4.50 o 0 6 1 133.46 118.49 4.82 o 1 6 1 89.36 90.74 3.38 o 2 6 1 57.56 58.29 3.82 o 3 6 1 131.50 140.14 4.28 o 4 6 1 129.55 134.62 8.74 o -5 7 1 230.92 229.31 8.67 o -4 7 1 3.09 4.08 2.12 o -3 7 1 68.32 75.63 4.16 o -2 7 1 0.97 -1.07 1.37 o -1 7 1 24.51 26.88 2.82 o 0 7 1 6.04 3.60 1.83 o 1 7 1 138.87 147.27 6.88 o 2 7 1 5.90 5.83 2.50 o 3 7 1 2.22 1.87 1.97 o -4 8 1 10.63 15.07 3.32 o -3 8 1 3.17 2.63 1.59 o -2 8 1 20.47 27.08 3.08 o -1 8 1 358.22 356.75 8.80 o 0 8 1 83.51 92.25 5.89 o 1 8 1 71.45 80.69 6.41 o 2 8 1 32.68 32.32 4.67 o -3 9 1 14.78 18.14 3.59 o -2 9 1 37.22 44.37 4.70 o -1 9 1 74.97 78.21 8.16 o 0 9 1 71.12 75.27 8.44 o 1 9 1 17.39 28.20 5.98 o 0 -10 2 0.68 -0.94 4.29 o 1 -10 2 15.87 8.60 3.24 o 2 -10 2 26.47 25.80 4.34 o -2 -9 2 21.77 19.27 4.11 o -1 -9 2 4.41 2.24 2.51 o 0 -9 2 9.69 8.28 4.59 o 1 -9 2 63.62 67.93 8.19 o 2 -9 2 98.33 106.86 6.35 o 3 -9 2 87.03 91.43 9.68 o 4 -9 2 92.74 101.25 10.54 o -3 -8 2 46.75 51.33 7.18 o -2 -8 2 12.09 18.83 3.60 o -1 -8 2 97.96 99.65 6.34 o 0 -8 2 131.75 131.27 14.33 o 1 -8 2 76.30 74.21 5.15 o 2 -8 2 4.76 8.18 2.35 o 3 -8 2 166.73 162.99 6.04 o 4 -8 2 15.93 19.54 3.03 o 5 -8 2 12.46 19.52 3.26 o -4 -7 2 22.42 22.96 3.38 o -3 -7 2 177.11 180.69 6.25 o -2 -7 2 187.39 181.54 4.83 o -1 -7 2 209.75 208.83 4.51 o 0 -7 2 381.75 390.81 17.88 o 1 -7 2 59.78 60.64 3.38 o 2 -7 2 8.96 6.01 1.60 o 3 -7 2 216.58 229.65 6.66 o 4 -7 2 159.49 150.23 5.70 o 5 -7 2 89.10 85.89 4.93 o -5 -6 2 48.97 46.18 4.62 o -4 -6 2 34.45 34.45 3.08 o -3 -6 2 7.91 5.63 1.61 o -2 -6 2 5.82 7.21 1.50 o -1 -6 2 182.16 182.36 4.35 o 0 -6 2 496.04 496.51 5.87 o 1 -6 2 249.23 264.29 6.06 o 2 -6 2 271.13 256.26 5.26 o 3 -6 2 100.53 104.35 4.40 o 4 -6 2 96.58 103.56 4.63 o 5 -6 2 148.85 141.82 5.69 o 6 -6 2 61.23 66.27 6.26 o -5 -5 2 15.46 17.79 2.52 o -4 -5 2 66.52 73.23 3.66 o -3 -5 2 88.12 86.88 5.24 o -2 -5 2 3.51 5.72 1.53 o -1 -5 2 725.37 718.14 8.04 o 0 -5 2 163.89 148.62 2.85 o 1 -5 2 30.84 22.18 1.24 o 2 -5 2 177.22 154.60 3.69 o 3 -5 2 125.31 117.27 4.37 o 4 -5 2 2.33 2.06 1.51 o 5 -5 2 92.37 95.42 4.15 o 6 -5 2 20.63 19.86 2.67 o -6 -4 2 0.61 -1.26 2.21 o -5 -4 2 121.16 120.97 4.44 o -4 -4 2 405.97 399.62 7.54 o -3 -4 2 362.43 356.59 5.23 o -2 -4 2 11.41 7.30 1.34 o -1 -4 2 187.74 167.46 3.37 o 0 -4 2 60.82 84.66 1.81 o 1 -4 2 424.90 433.27 4.76 o 2 -4 2 259.61 280.31 4.24 o 3 -4 2 131.95 128.13 3.07 o 4 -4 2 11.56 14.18 1.94 o 5 -4 2 131.18 125.87 4.44 o 6 -4 2 112.26 120.65 4.95 o -6 -3 2 5.34 3.22 1.57 o -5 -3 2 1.84 3.09 2.03 o -4 -3 2 345.45 338.39 6.41 o -3 -3 2 2.83 5.48 1.20 o -2 -3 2 174.65 148.43 3.13 o -1 -3 2 40.45 29.21 1.07 o 0 -3 2 4.06 3.09 0.54 o 1 -3 2 734.84 736.62 8.19 o 2 -3 2 2295.44 2327.98 18.61 o 3 -3 2 204.11 188.07 3.82 o 4 -3 2 7.32 6.89 1.33 o 5 -3 2 45.47 41.79 3.64 o 6 -3 2 68.94 70.03 4.53 o -6 -2 2 246.80 233.13 5.50 o -5 -2 2 13.30 17.21 1.78 o -4 -2 2 255.90 254.66 6.00 o -3 -2 2 105.36 113.74 2.34 o -2 -2 2 3324.88 3595.37 26.35 o -1 -2 2 4352.12 4565.53 39.50 o 0 -2 2 9185.82 9493.43 90.84 o 1 -2 2 22.06 38.93 1.30 o 2 -2 2 977.58 1037.96 9.07 o 3 -2 2 524.27 507.50 6.51 o 4 -2 2 777.59 745.62 9.18 o 5 -2 2 40.55 40.35 2.63 o 6 -2 2 236.88 241.28 6.31 o -7 -1 2 41.93 40.31 4.29 o -6 -1 2 134.48 135.25 4.01 o -5 -1 2 101.72 93.71 4.08 o -4 -1 2 128.75 128.80 2.28 o -3 -1 2 954.74 988.83 9.20 o -2 -1 2 764.21 728.91 5.78 o -1 -1 2 437.63 512.52 3.99 o 0 -1 2 237.43 212.91 2.27 o 1 -1 2 22.24 51.38 1.52 o 2 -1 2 15.77 11.99 0.94 o 3 -1 2 667.46 682.59 7.82 o 4 -1 2 704.47 684.69 9.68 o 5 -1 2 38.09 39.29 2.67 o 6 -1 2 70.55 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