#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205027.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_2205027_Fobs loop_ _publ_author_name 'Xiao, Hong-Ping' 'Wang, Jia-Guo' 'Li, Xin-Hua' 'Hu, Mao-Lin' 'Zhang, Wei-Bing' _publ_section_title ; catena-Poly[[[(1,10-phenanthroline)nickel(II)]-\m-4,4'-oxydibenzoato] 0.25-hydrate] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m257 _journal_page_last m259 _journal_volume 61 _journal_year 2005 _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 97.023 _cell_angle_gamma 90.000 _cell_length_a 7.7115 _cell_length_b 18.8101 _cell_length_c 15.2619 _exptl_crystal_F_000 1026.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ci6507Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6507-R C26 H16 N2 Ni O5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.80 _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 72253.09 77977.04 2194.46 o 4 0 0 16498.45 16686.84 671.44 o 6 0 0 222.21 199.72 25.72 o 8 0 0 76.43 87.91 24.86 o 1 1 0 1566.77 1508.55 31.23 o 2 1 0 375.40 383.18 15.31 o 3 1 0 3606.61 3535.26 86.73 o 4 1 0 3783.08 3708.02 92.73 o 5 1 0 1784.09 1773.98 61.24 o 6 1 0 561.37 544.34 28.00 o 7 1 0 229.36 219.65 34.25 o 8 1 0 288.37 244.59 41.03 o 9 1 0 155.43 100.99 40.68 o 0 2 0 3902.79 3723.36 148.19 o 1 2 0 19040.12 21021.97 368.46 o 2 2 0 5034.91 5654.20 101.37 o 3 2 0 9441.38 9895.76 232.21 o 4 2 0 689.86 848.72 47.75 o 5 2 0 1215.73 1168.77 30.57 o 6 2 0 205.60 199.93 25.87 o 7 2 0 4.65 0.00 9.50 o 8 2 0 9.81 17.04 13.27 o 9 2 0 141.72 132.06 23.75 o 1 3 0 39.96 35.87 2.30 o 2 3 0 1793.26 1843.00 34.90 o 3 3 0 1047.44 1003.81 21.41 o 4 3 0 12.31 44.77 5.53 o 5 3 0 1276.71 1189.41 43.43 o 6 3 0 38.10 71.71 9.43 o 7 3 0 1050.16 966.29 43.47 o 8 3 0 210.58 180.37 21.87 o 9 3 0 58.76 74.92 19.85 o 0 4 0 60275.36 65932.38 2518.57 o 1 4 0 16576.29 18127.75 318.37 o 2 4 0 2324.66 2380.96 44.56 o 3 4 0 32.71 22.67 3.93 o 4 4 0 3607.38 3908.46 83.18 o 5 4 0 0.38 4.25 5.09 o 6 4 0 1752.92 1756.80 44.08 o 7 4 0 66.86 65.68 14.41 o 8 4 0 46.37 121.55 29.63 o 9 4 0 5.04 0.00 16.56 o 1 5 0 2286.11 2451.13 45.10 o 2 5 0 387.94 458.67 11.87 o 3 5 0 1854.17 1880.14 37.14 o 4 5 0 815.05 701.81 17.58 o 5 5 0 54.59 66.32 7.79 o 6 5 0 231.85 272.28 14.75 o 7 5 0 62.47 64.28 12.30 o 8 5 0 354.67 418.32 31.43 o 9 5 0 123.39 135.41 23.90 o 0 6 0 5034.94 5116.99 202.25 o 1 6 0 3571.79 3397.27 61.97 o 2 6 0 14.20 18.53 2.92 o 3 6 0 772.88 734.44 17.34 o 4 6 0 328.50 341.49 16.13 o 5 6 0 547.53 545.04 18.69 o 6 6 0 141.82 148.08 11.68 o 7 6 0 126.93 176.23 16.70 o 8 6 0 150.31 180.44 32.20 o 9 6 0 57.74 56.19 19.57 o 1 7 0 375.20 395.42 9.77 o 2 7 0 81.90 116.56 5.51 o 3 7 0 5762.26 6064.07 110.53 o 4 7 0 116.63 126.68 7.38 o 5 7 0 1278.85 1145.52 31.06 o 6 7 0 82.04 97.56 12.13 o 7 7 0 1125.93 1150.10 40.73 o 8 7 0 37.84 20.76 12.06 o 9 7 0 74.75 82.37 20.47 o 0 8 0 14275.34 15418.68 597.43 o 1 8 0 3773.04 3818.54 77.40 o 2 8 0 4007.98 4028.13 74.47 o 3 8 0 380.76 339.42 10.93 o 4 8 0 84.92 73.88 6.49 o 5 8 0 140.33 131.93 15.23 o 6 8 0 0.98 0.00 6.76 o 7 8 0 0.45 13.16 10.55 o 8 8 0 42.85 55.98 14.07 o 9 8 0 94.04 98.76 23.39 o 1 9 0 687.42 753.95 28.42 o 2 9 0 1869.64 1814.87 36.10 o 3 9 0 1597.87 1554.75 32.44 o 4 9 0 5397.02 5117.73 105.91 o 5 9 0 25.20 16.78 6.73 o 6 9 0 467.73 457.77 24.54 o 7 9 0 6.69 12.11 8.64 o 8 9 0 255.04 271.24 31.09 o 9 9 0 73.78 76.74 22.35 o 0 10 0 1373.76 1364.75 64.71 o 1 10 0 7082.17 7756.50 217.97 o 2 10 0 470.90 457.31 12.54 o 3 10 0 108.49 115.25 9.19 o 4 10 0 826.34 816.28 20.94 o 5 10 0 73.11 77.24 10.19 o 6 10 0 168.72 169.10 12.90 o 7 10 0 382.04 383.05 28.74 o 8 10 0 13.77 22.77 13.23 o 1 11 0 76.04 121.01 20.40 o 2 11 0 106.02 112.73 10.84 o 3 11 0 834.78 812.63 20.03 o 4 11 0 813.79 749.23 19.90 o 5 11 0 1806.25 1660.80 68.27 o 6 11 0 3.66 5.61 9.19 o 7 11 0 415.71 406.48 20.61 o 8 11 0 9.00 14.43 13.15 o 0 12 0 1215.94 1117.29 57.76 o 1 12 0 2359.81 2375.47 75.07 o 2 12 0 781.39 843.11 46.49 o 3 12 0 276.94 265.24 15.17 o 4 12 0 282.16 329.24 17.51 o 5 12 0 2.00 5.91 10.60 o 6 12 0 66.30 54.45 15.32 o 7 12 0 5.76 5.97 13.56 o 8 12 0 0.75 0.00 25.09 o 1 13 0 119.33 175.86 33.97 o 2 13 0 44.79 55.97 9.11 o 3 13 0 21.18 31.14 8.32 o 4 13 0 1147.27 1097.12 45.67 o 5 13 0 224.22 226.50 28.80 o 6 13 0 375.48 355.99 27.81 o 7 13 0 5.66 11.42 15.32 o 8 13 0 251.58 280.29 46.16 o 0 14 0 607.60 680.36 44.66 o 1 14 0 657.75 623.18 30.07 o 2 14 0 649.41 685.30 26.37 o 3 14 0 76.94 59.63 10.62 o 4 14 0 386.97 397.91 26.59 o 5 14 0 55.14 63.57 15.59 o 6 14 0 19.39 4.84 12.85 o 7 14 0 56.47 47.04 19.14 o 1 15 0 145.50 183.78 22.61 o 2 15 0 137.85 133.89 13.68 o 3 15 0 224.20 193.59 30.82 o 4 15 0 101.99 63.70 17.56 o 5 15 0 230.03 188.09 21.85 o 6 15 0 499.56 502.70 44.31 o 7 15 0 276.52 300.04 30.32 o 0 16 0 954.85 936.35 57.84 o 1 16 0 1069.44 1184.75 48.08 o 2 16 0 82.96 76.05 12.15 o 3 16 0 294.09 392.98 21.91 o 4 16 0 360.20 360.56 27.76 o 5 16 0 288.98 336.70 101.91 o 6 16 0 31.67 25.39 16.94 o 7 16 0 33.58 49.18 33.77 o 1 17 0 114.58 116.44 21.25 o 2 17 0 299.78 297.27 32.24 o 3 17 0 262.72 267.50 19.79 o 4 17 0 586.54 590.68 40.44 o 5 17 0 39.08 45.65 29.83 o 6 17 0 355.48 289.80 30.23 o 0 18 0 501.50 530.43 45.93 o 1 18 0 67.82 82.16 14.34 o 2 18 0 785.85 766.18 32.40 o 3 18 0 0.18 0.00 10.66 o 4 18 0 21.36 40.42 28.76 o 5 18 0 57.11 73.45 34.13 o 6 18 0 32.15 45.23 20.55 o 1 19 0 21.23 11.89 12.40 o 2 19 0 50.48 67.38 14.46 o 3 19 0 418.25 359.39 61.43 o 4 19 0 44.53 48.02 18.21 o 5 19 0 161.01 227.75 27.87 o 0 20 0 185.42 170.84 33.30 o 1 20 0 826.97 822.69 35.95 o 2 20 0 0.50 0.00 12.83 o 3 20 0 201.85 163.91 28.80 o 4 20 0 45.73 72.06 20.53 o 5 20 0 157.14 157.81 27.25 o 1 21 0 4.77 40.46 15.83 o 2 21 0 2.51 0.00 14.34 o 3 21 0 67.24 55.26 22.24 o 4 21 0 44.11 0.00 23.79 o 0 22 0 75.71 98.40 34.88 o 1 22 0 6.48 12.46 15.54 o 2 22 0 82.70 95.69 19.22 o 3 22 0 8.71 24.40 21.80 o 1 23 0 23.63 40.02 18.89 o 2 23 0 16.20 20.17 18.97 o 0 24 0 15.06 47.22 23.94 o -9 0 1 14.25 0.00 22.96 o -7 0 1 2.17 12.15 16.02 o -5 0 1 1570.52 1600.21 79.62 o -3 0 1 20785.98 22566.42 899.65 o 1 0 1 4682.97 5364.72 124.16 o 3 0 1 769.71 720.59 43.20 o 5 0 1 2010.52 1912.70 92.25 o 7 0 1 3344.99 3002.29 142.91 o 9 0 1 284.95 224.18 37.96 o -9 1 1 156.47 198.55 25.98 o -8 1 1 310.65 316.64 31.88 o -7 1 1 57.38 69.97 14.46 o -6 1 1 217.33 246.43 27.03 o -5 1 1 486.53 452.37 23.29 o -4 1 1 162.20 127.02 11.75 o -3 1 1 73.07 83.68 7.04 o -2 1 1 9687.30 10648.12 247.29 o -1 1 1 2723.02 2463.15 50.01 o 0 1 1 2537.55 2454.45 69.49 o 1 1 1 7532.35 8260.05 163.85 o 2 1 1 54999.78 63098.06 1240.66 o 3 1 1 8760.40 9370.32 188.23 o 4 1 1 21512.13 23547.64 467.70 o 5 1 1 1410.85 1405.09 53.57 o 6 1 1 1780.73 1631.90 59.54 o 7 1 1 162.19 169.79 19.52 o 8 1 1 471.65 386.38 30.57 o 9 1 1 121.93 139.98 36.97 o -9 2 1 11.94 19.38 29.39 o -8 2 1 8.15 20.68 20.28 o -7 2 1 7.29 12.25 10.50 o -6 2 1 336.53 358.79 28.33 o -5 2 1 0.47 6.42 7.41 o -4 2 1 11084.88 11809.30 278.00 o -3 2 1 17.57 14.39 5.74 o -2 2 1 1795.31 1658.74 35.93 o -1 2 1 212.22 152.84 4.91 o 0 2 1 12208.36 14453.20 281.90 o 1 2 1 3187.79 3417.55 61.25 o 2 2 1 37.21 44.88 4.14 o 3 2 1 506.38 559.05 15.56 o 4 2 1 177.35 191.12 12.61 o 5 2 1 0.00 8.06 5.69 o 6 2 1 85.32 109.69 23.71 o 7 2 1 503.87 463.45 56.42 o 8 2 1 758.63 718.14 39.24 o 9 2 1 9.89 0.00 24.34 o -9 3 1 74.95 124.70 22.62 o -8 3 1 557.17 553.06 35.04 o -7 3 1 1234.55 1078.54 46.45 o -6 3 1 126.82 143.02 13.08 o -5 3 1 68.61 117.46 14.44 o -4 3 1 316.17 281.72 19.12 o -3 3 1 2090.63 2302.27 49.77 o -2 3 1 712.60 701.53 17.07 o -1 3 1 17512.11 19252.96 337.71 o 0 3 1 285.74 317.51 7.82 o 1 3 1 167.90 174.63 5.06 o 2 3 1 31.53 24.17 2.68 o 3 3 1 379.74 336.65 11.22 o 4 3 1 4947.18 5058.67 105.65 o 5 3 1 399.90 354.04 14.43 o 6 3 1 138.22 124.95 13.11 o 7 3 1 352.33 325.50 25.30 o 8 3 1 326.08 311.69 69.52 o 9 3 1 80.80 73.47 19.60 o -9 4 1 28.62 52.14 30.22 o -8 4 1 30.69 28.55 16.45 o -7 4 1 67.18 71.12 14.60 o -6 4 1 52.15 52.95 8.54 o -5 4 1 2506.00 2547.62 58.23 o -4 4 1 2226.51 2363.31 53.06 o -3 4 1 6484.81 6600.02 119.36 o -2 4 1 94.73 86.78 5.51 o -1 4 1 3365.74 3445.85 62.52 o 0 4 1 2157.90 2246.44 53.20 o 1 4 1 1711.36 1766.23 33.02 o 2 4 1 53.86 56.84 3.71 o 3 4 1 2272.18 2421.12 46.23 o 4 4 1 171.62 197.79 12.56 o 5 4 1 16.87 12.21 5.48 o 6 4 1 43.69 46.39 7.88 o 7 4 1 1940.06 1883.84 70.10 o 8 4 1 32.49 25.57 14.35 o 9 4 1 101.47 85.75 30.89 o -9 5 1 218.21 237.15 45.93 o -8 5 1 79.39 71.00 18.10 o -7 5 1 477.78 458.66 22.99 o -6 5 1 517.62 464.00 18.66 o -5 5 1 363.19 381.30 15.78 o -4 5 1 13.94 21.82 4.40 o -3 5 1 576.75 629.30 19.37 o -2 5 1 390.97 399.07 10.38 o -1 5 1 1051.72 1109.61 21.85 o 0 5 1 7991.75 8455.71 191.19 o 1 5 1 701.04 629.63 13.52 o 2 5 1 323.16 305.59 8.62 o 3 5 1 7924.49 8079.30 145.15 o 4 5 1 186.33 177.68 8.78 o 5 5 1 1183.10 1070.33 62.87 o 6 5 1 159.68 163.45 12.73 o 7 5 1 1334.34 1231.86 42.89 o 8 5 1 23.12 6.23 13.52 o 9 5 1 27.11 15.89 24.58 o -9 6 1 0.03 1.74 19.57 o -8 6 1 3.48 12.22 14.57 o -7 6 1 49.98 53.42 9.91 o -6 6 1 302.52 295.88 18.75 o -5 6 1 90.49 109.61 9.51 o -4 6 1 3418.17 3535.08 67.61 o -3 6 1 2671.21 2727.69 52.26 o -2 6 1 2259.41 2174.14 41.52 o -1 6 1 1995.69 2040.86 38.35 o 0 6 1 18293.12 20285.89 454.73 o 1 6 1 562.97 521.97 12.98 o 2 6 1 1177.33 1122.05 23.11 o 3 6 1 788.91 802.01 18.42 o 4 6 1 334.24 322.75 11.08 o 5 6 1 5.07 1.46 6.00 o 6 6 1 187.72 168.68 15.39 o 7 6 1 19.93 17.81 10.89 o 8 6 1 356.86 325.70 31.45 o 9 6 1 226.59 256.32 63.92 o -9 7 1 4.56 5.39 17.48 o -8 7 1 1169.60 1164.32 57.45 o -7 7 1 21.95 28.32 8.67 o -6 7 1 1327.58 1299.64 35.72 o -5 7 1 28.63 30.47 5.96 o -4 7 1 2040.35 2069.80 42.22 o -3 7 1 2010.00 2075.37 41.12 o -2 7 1 114.56 107.35 5.33 o -1 7 1 81.48 90.12 4.42 o 0 7 1 5606.94 6158.71 172.14 o 1 7 1 588.02 666.69 14.70 o 2 7 1 735.26 716.93 16.37 o 3 7 1 415.27 489.07 15.33 o 4 7 1 3346.17 3172.57 61.91 o 5 7 1 38.14 44.83 8.14 o 6 7 1 19.03 19.30 10.38 o 7 7 1 62.44 63.36 12.74 o 8 7 1 169.45 174.90 19.12 o 9 7 1 16.76 21.79 18.57 o -9 8 1 1.76 10.33 18.74 o -8 8 1 0.14 0.00 12.42 o -7 8 1 97.84 86.82 11.49 o -6 8 1 133.10 144.82 13.96 o -5 8 1 1472.88 1339.03 35.16 o -4 8 1 1425.06 1278.40 28.65 o -3 8 1 1553.18 1369.77 29.70 o -2 8 1 4891.08 4783.47 87.66 o -1 8 1 12127.26 13518.07 265.36 o 0 8 1 5923.51 6276.58 176.26 o 1 8 1 3040.68 2916.85 59.93 o 2 8 1 2009.97 2004.53 39.22 o 3 8 1 816.61 762.02 18.29 o 4 8 1 50.89 53.91 5.73 o 5 8 1 7.44 2.00 9.31 o 6 8 1 446.07 419.99 18.38 o 7 8 1 734.04 701.04 30.71 o 8 8 1 308.80 304.00 23.17 o 9 8 1 55.15 47.10 20.56 o -9 9 1 133.94 161.71 28.68 o -8 9 1 5.05 13.45 12.27 o -7 9 1 407.83 473.81 21.57 o -6 9 1 423.54 454.38 19.21 o -5 9 1 447.36 414.23 22.08 o -4 9 1 11.08 11.03 4.69 o -3 9 1 99.03 93.73 6.32 o -2 9 1 896.51 998.39 21.80 o -1 9 1 0.92 8.03 3.30 o 0 9 1 1077.87 1474.50 74.81 o 1 9 1 1730.13 1721.26 45.86 o 2 9 1 89.79 92.65 5.49 o 3 9 1 5708.12 5645.68 103.85 o 4 9 1 93.83 112.29 8.99 o 5 9 1 1417.79 1220.61 44.31 o 6 9 1 296.19 262.88 15.11 o 7 9 1 458.67 476.58 45.35 o 8 9 1 44.91 52.35 14.05 o -8 10 1 8.14 20.53 12.98 o -7 10 1 5.59 17.26 8.61 o -6 10 1 537.66 502.76 34.25 o -5 10 1 3.36 1.58 8.26 o -4 10 1 3597.76 3404.12 66.25 o -3 10 1 1262.38 1234.54 27.24 o -2 10 1 2785.10 2635.37 50.71 o -1 10 1 3595.77 3926.29 115.31 o 0 10 1 6999.03 7122.32 200.95 o 1 10 1 2019.21 2079.43 51.90 o 2 10 1 331.87 291.73 9.65 o 3 10 1 1.59 0.00 3.46 o 4 10 1 883.11 835.60 24.34 o 5 10 1 67.71 75.11 9.10 o 6 10 1 302.49 314.82 16.60 o 7 10 1 9.93 23.69 12.39 o 8 10 1 105.74 101.12 16.89 o -8 11 1 269.42 280.99 22.96 o -7 11 1 112.57 115.25 21.26 o -6 11 1 137.27 169.86 15.28 o -5 11 1 63.24 63.55 8.90 o -4 11 1 138.00 125.16 8.27 o -3 11 1 55.73 60.70 5.77 o -2 11 1 84.73 87.26 6.58 o -1 11 1 458.03 490.41 50.50 o 0 11 1 1109.94 1171.70 41.47 o 1 11 1 1216.10 1317.31 49.20 o 2 11 1 1020.35 999.47 22.60 o 3 11 1 0.07 2.24 4.30 o 4 11 1 793.45 687.28 21.53 o 5 11 1 104.27 97.67 9.80 o 6 11 1 296.08 294.78 16.17 o 7 11 1 8.92 8.12 9.20 o 8 11 1 91.57 84.97 21.12 o -8 12 1 3.73 0.00 24.62 o -7 12 1 97.16 80.58 17.99 o -6 12 1 5.60 3.77 13.97 o -5 12 1 1140.21 1056.28 58.75 o -4 12 1 274.80 240.17 15.37 o -3 12 1 1122.21 1097.73 41.95 o -2 12 1 1605.53 1614.85 51.40 o -1 12 1 585.74 551.17 54.68 o 0 12 1 1336.83 1304.00 45.98 o 1 12 1 731.90 639.50 27.73 o 2 12 1 222.05 222.52 16.40 o 3 12 1 1.07 1.84 6.31 o 4 12 1 797.66 789.51 36.11 o 5 12 1 417.38 412.16 42.10 o 6 12 1 95.60 101.81 20.48 o 7 12 1 174.72 205.09 27.42 o 8 12 1 35.43 68.81 29.75 o -8 13 1 3.74 8.52 26.04 o -7 13 1 351.17 399.67 30.55 o -6 13 1 43.96 26.73 28.57 o -5 13 1 2.61 0.00 9.69 o -4 13 1 22.90 15.51 8.26 o -3 13 1 231.94 237.59 15.17 o -2 13 1 257.52 272.78 32.38 o -1 13 1 376.09 397.52 23.02 o 0 13 1 5.03 11.79 8.03 o 1 13 1 96.69 91.37 13.02 o 2 13 1 5.47 0.99 6.64 o 3 13 1 2890.07 2722.97 81.35 o 4 13 1 0.31 0.00 9.91 o 5 13 1 608.65 594.66 44.51 o 6 13 1 243.08 242.06 23.94 o 7 13 1 60.18 48.95 26.87 o 8 13 1 60.45 26.67 32.43 o -7 14 1 105.10 89.68 20.99 o -6 14 1 106.41 109.36 32.16 o -5 14 1 693.99 685.03 47.70 o -4 14 1 100.07 81.65 11.58 o -3 14 1 810.76 759.75 28.20 o -2 14 1 1110.74 1016.56 44.09 o -1 14 1 982.03 943.73 38.72 o 0 14 1 698.88 598.16 29.51 o 1 14 1 462.75 471.82 26.13 o 2 14 1 698.62 666.65 51.96 o 3 14 1 2.35 0.00 7.36 o 4 14 1 20.89 23.13 12.47 o 5 14 1 309.42 282.52 49.08 o 6 14 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