#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236020.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_2236020_Fobs loop_ _publ_author_name 'Zhang, Peng' 'Liu, Yu-Jie' 'Li, Kai-Hui' 'Yang, Guang-Rui' 'Mei, Chong-Zhen' _publ_section_title ; Poly[aqua[\m-1,2-bis(pyridin-4-yl)ethene-\k^2^N:N'][\m-5-(diphenylphosphinoyl)isophthalato-\k^3^O^1^,O^1'^:O^3^]nickel(II)] ; _journal_coeditor_code XU5570 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1058 _journal_page_last m1059 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.174 _cell_angle_gamma 90.000 _cell_length_a 10.1866 _cell_length_b 13.6980 _cell_length_c 21.7030 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file xu5570Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.56 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 76868.16 79103.11 415.47 o 3 0 0 8.28 109.43 45.40 o 4 0 0 8611.11 9485.41 181.87 o 5 0 0 2478.84 2534.58 126.61 o 6 0 0 15267.66 15676.32 336.79 o 7 0 0 8983.27 8531.81 247.89 o 8 0 0 356.37 270.23 82.30 o 9 0 0 1973.19 2012.58 167.13 o 10 0 0 23.75 153.38 87.18 o 11 0 0 3.53 74.16 92.79 o 2 1 0 12.07 49.14 19.47 o 3 1 0 1381.02 1435.42 47.03 o 4 1 0 10264.06 11003.97 158.76 o 5 1 0 1081.18 999.95 76.55 o 6 1 0 208.89 158.52 18.31 o 7 1 0 530.85 479.98 59.34 o 8 1 0 384.19 254.32 54.69 o 9 1 0 336.41 401.69 68.44 o 10 1 0 2648.19 2648.34 140.99 o 11 1 0 704.92 825.28 96.04 o 0 2 0 48055.20 52231.98 314.72 o 1 2 0 143.74 218.72 22.36 o 2 2 0 727.35 1000.18 84.38 o 3 2 0 151.56 271.68 30.66 o 4 2 0 465.58 539.52 38.51 o 5 2 0 619.20 696.17 54.07 o 6 2 0 4877.58 5119.05 138.24 o 7 2 0 3099.55 2930.49 117.35 o 8 2 0 13.29 4.12 67.92 o 9 2 0 1175.60 1095.41 93.53 o 10 2 0 12.90 8.45 55.99 o 11 2 0 155.37 119.49 63.12 o 1 3 0 12487.26 12924.18 154.92 o 2 3 0 835.09 809.25 46.87 o 3 3 0 5154.91 5076.94 88.75 o 4 3 0 1216.31 1275.28 52.35 o 5 3 0 535.58 681.68 45.81 o 6 3 0 1400.59 1440.73 79.85 o 7 3 0 2326.65 2373.36 108.31 o 8 3 0 0.34 0.00 50.49 o 9 3 0 112.49 91.87 52.01 o 10 3 0 127.68 145.29 60.79 o 11 3 0 46.25 106.38 63.80 o 0 4 0 5578.11 5871.00 153.64 o 1 4 0 1788.75 1752.16 42.63 o 2 4 0 550.17 567.36 34.44 o 3 4 0 1103.84 1183.97 49.87 o 4 4 0 1025.04 1094.51 49.78 o 5 4 0 1248.67 1229.54 58.17 o 6 4 0 88.28 68.14 44.99 o 7 4 0 22.03 40.27 45.11 o 8 4 0 637.59 554.05 74.07 o 9 4 0 89.40 98.98 51.43 o 10 4 0 0.47 5.77 54.94 o 1 5 0 2255.33 2431.56 40.84 o 2 5 0 1325.25 1266.47 40.93 o 3 5 0 1413.52 1346.58 67.53 o 4 5 0 3310.86 3269.50 156.03 o 5 5 0 1684.82 1816.82 68.78 o 6 5 0 795.08 792.48 55.31 o 7 5 0 854.93 868.73 62.13 o 8 5 0 66.26 138.57 49.87 o 9 5 0 478.36 388.45 64.03 o 10 5 0 277.37 322.68 82.39 o 0 6 0 33321.00 38578.56 260.93 o 1 6 0 20043.88 20771.62 187.81 o 2 6 0 2112.51 2409.93 81.72 o 3 6 0 2.71 0.00 40.02 o 4 6 0 245.70 329.43 88.36 o 5 6 0 5077.31 4831.96 141.63 o 6 6 0 2054.60 2081.27 80.80 o 7 6 0 1986.62 1943.15 84.19 o 8 6 0 2193.25 2171.52 94.69 o 9 6 0 121.54 149.92 57.88 o 10 6 0 100.11 67.39 66.29 o 1 7 0 60.56 77.80 19.35 o 2 7 0 5512.97 5189.82 87.01 o 3 7 0 1490.53 1439.94 75.06 o 4 7 0 15172.68 15128.27 238.04 o 5 7 0 2434.74 2389.52 57.36 o 6 7 0 256.36 251.42 45.10 o 7 7 0 564.81 560.01 54.20 o 8 7 0 707.13 708.53 61.96 o 9 7 0 1152.83 1108.90 90.68 o 10 7 0 1258.13 1181.47 163.33 o 0 8 0 16000.32 16340.24 316.56 o 1 8 0 441.37 294.91 26.46 o 2 8 0 982.19 984.67 45.13 o 3 8 0 33.52 0.00 61.04 o 4 8 0 30.18 19.86 47.31 o 5 8 0 6579.61 6899.18 183.82 o 6 8 0 1904.72 1869.56 77.51 o 7 8 0 2439.91 2408.59 93.73 o 8 8 0 1552.99 1601.25 84.94 o 9 8 0 433.57 416.97 81.93 o 1 9 0 434.07 466.66 31.86 o 2 9 0 3537.41 3506.28 81.62 o 3 9 0 979.38 1028.72 50.32 o 4 9 0 7171.01 7334.60 180.71 o 5 9 0 1522.54 1655.26 104.35 o 6 9 0 343.66 354.04 44.69 o 7 9 0 596.14 534.75 54.17 o 8 9 0 693.85 705.71 93.58 o 9 9 0 217.32 176.77 74.02 o 0 10 0 4757.37 4546.98 193.72 o 1 10 0 1801.98 1811.21 56.59 o 2 10 0 309.13 282.73 31.50 o 3 10 0 32.92 78.39 30.64 o 4 10 0 17.66 0.00 71.08 o 5 10 0 777.64 824.34 83.17 o 6 10 0 52.53 101.66 68.64 o 7 10 0 219.26 215.47 72.10 o 8 10 0 84.45 86.00 69.32 o 1 11 0 45.85 31.90 34.54 o 2 11 0 875.58 804.46 57.88 o 3 11 0 101.91 254.77 58.58 o 4 11 0 48.40 18.18 94.33 o 5 11 0 10.15 54.87 57.22 o 6 11 0 546.08 633.12 89.39 o 7 11 0 146.09 196.50 74.88 o 8 11 0 82.41 121.35 72.91 o 0 12 0 358.66 455.08 99.30 o 1 12 0 70.98 44.87 35.75 o 2 12 0 8.05 0.00 37.07 o 3 12 0 6.44 68.64 53.14 o 4 12 0 1.90 0.00 71.35 o 5 12 0 284.51 378.66 72.84 o 6 12 0 1.55 35.71 75.24 o 7 12 0 408.90 455.62 88.69 o 1 13 0 31.29 103.72 61.23 o 2 13 0 203.35 238.81 46.22 o 3 13 0 340.34 358.13 65.84 o 4 13 0 606.81 676.94 82.07 o 5 13 0 57.50 101.77 62.50 o 6 13 0 569.85 810.79 98.51 o 0 14 0 5022.66 4488.20 233.87 o 1 14 0 277.59 286.36 63.79 o 2 14 0 234.79 303.81 53.09 o 3 14 0 158.39 265.25 69.56 o 4 14 0 369.14 341.34 55.69 o 5 14 0 24.46 81.41 66.11 o 1 15 0 538.15 616.55 112.14 o 2 15 0 4.17 91.22 59.49 o 3 15 0 899.33 954.70 74.54 o 4 15 0 743.56 708.34 70.43 o 0 16 0 3071.27 2695.56 203.12 o 1 16 0 11.98 0.00 57.36 o 2 16 0 31.07 21.76 60.23 o -11 1 1 262.58 325.94 78.08 o -10 1 1 98.45 94.77 57.34 o -9 1 1 519.30 482.84 70.83 o -8 1 1 103.89 128.29 50.13 o -7 1 1 719.90 551.72 105.25 o -6 1 1 504.17 494.63 51.89 o -5 1 1 0.05 0.00 34.26 o -4 1 1 3387.22 3573.84 65.02 o -3 1 1 1679.38 1640.30 40.59 o -2 1 1 1469.32 1438.69 34.30 o 1 1 1 1091.78 1054.22 31.74 o 2 1 1 947.78 799.99 42.06 o 3 1 1 17534.61 18674.23 185.33 o 4 1 1 5914.67 6153.16 111.05 o 5 1 1 10121.63 9931.82 89.23 o 6 1 1 1401.08 1300.82 67.07 o 7 1 1 514.84 459.09 40.15 o 8 1 1 15.28 0.00 50.33 o 9 1 1 27.47 6.88 50.70 o 10 1 1 51.58 28.62 54.31 o 11 1 1 24.07 23.94 59.08 o -11 2 1 580.38 689.43 90.90 o -10 2 1 360.94 378.52 73.23 o -9 2 1 97.79 117.22 54.39 o -8 2 1 381.55 424.45 63.31 o -7 2 1 1093.53 984.49 74.81 o -6 2 1 3094.28 3081.20 116.48 o -5 2 1 3061.58 2749.63 77.33 o -4 2 1 8500.12 9057.17 119.67 o -3 2 1 3.89 19.05 26.36 o -2 2 1 2367.05 2692.55 35.87 o -1 2 1 4333.42 4154.30 64.00 o 0 2 1 3272.85 3709.15 53.51 o 1 2 1 6904.41 6856.51 80.54 o 2 2 1 2960.92 3426.25 94.96 o 3 2 1 1150.60 1333.69 49.08 o 4 2 1 1816.49 2072.87 63.96 o 5 2 1 332.37 285.70 43.03 o 6 2 1 1869.99 1791.43 90.49 o 7 2 1 1715.38 1551.58 93.83 o 8 2 1 1027.53 936.71 82.22 o 9 2 1 474.23 361.02 65.05 o 10 2 1 311.23 289.55 91.16 o 11 2 1 56.46 63.28 61.10 o -11 3 1 944.00 1022.64 102.34 o -10 3 1 1484.79 1518.10 111.25 o -9 3 1 2062.49 2155.44 118.69 o -8 3 1 55.96 69.89 47.61 o -7 3 1 1049.00 985.98 86.37 o -6 3 1 245.56 245.83 39.91 o -5 3 1 374.82 373.55 38.87 o -4 3 1 3243.65 3146.35 73.15 o -3 3 1 3469.75 3152.83 81.95 o -2 3 1 541.77 346.49 54.80 o -1 3 1 238.01 269.71 21.22 o 0 3 1 71613.23 78026.43 387.24 o 1 3 1 947.33 1083.15 40.69 o 2 3 1 923.15 904.22 66.11 o 3 3 1 1212.09 1311.72 104.46 o 4 3 1 11717.47 12811.13 241.26 o 5 3 1 2316.64 2258.23 73.58 o 6 3 1 326.85 294.60 48.97 o 7 3 1 557.01 457.15 59.23 o 8 3 1 0.47 2.49 46.66 o 9 3 1 141.32 143.53 65.20 o 10 3 1 660.43 758.44 88.94 o -11 4 1 402.23 494.09 82.70 o -10 4 1 445.56 471.93 97.67 o -9 4 1 254.74 234.88 89.89 o -8 4 1 6.94 0.00 47.24 o -7 4 1 1263.09 1268.63 68.30 o -6 4 1 653.23 626.36 50.91 o -5 4 1 2972.16 2624.62 77.71 o -4 4 1 8068.39 8120.91 107.08 o -3 4 1 1325.95 1243.65 52.70 o -2 4 1 36.17 48.12 42.69 o -1 4 1 512.30 482.54 26.71 o 0 4 1 34256.43 36931.41 252.80 o 1 4 1 15286.37 15884.09 137.79 o 2 4 1 1661.37 1352.52 38.97 o 3 4 1 569.59 590.75 39.54 o 4 4 1 4153.80 4170.26 119.78 o 5 4 1 62.82 63.52 30.85 o 6 4 1 2033.17 1868.07 115.02 o 7 4 1 458.96 424.25 59.61 o 8 4 1 1269.12 1323.48 96.00 o 9 4 1 948.00 1000.25 88.93 o 10 4 1 336.01 340.54 69.66 o -10 5 1 1767.03 1706.59 113.67 o -9 5 1 1307.39 1313.18 198.96 o -8 5 1 453.00 425.78 63.35 o -7 5 1 378.36 448.17 57.43 o -6 5 1 1761.20 1761.07 74.39 o -5 5 1 118.02 100.52 22.54 o -4 5 1 2296.57 2417.28 48.77 o -3 5 1 2874.27 2717.91 91.06 o -2 5 1 4163.43 4146.07 68.53 o -1 5 1 719.67 574.45 22.55 o 0 5 1 51721.33 54864.04 507.59 o 1 5 1 998.97 1103.79 29.35 o 2 5 1 175.67 151.84 30.88 o 3 5 1 6797.25 6809.71 211.80 o 4 5 1 11029.71 11337.54 196.02 o 5 5 1 5570.04 5395.18 113.76 o 6 5 1 1635.25 1537.28 72.16 o 7 5 1 52.64 47.27 43.33 o 8 5 1 78.86 102.01 51.96 o 9 5 1 601.51 581.81 123.27 o 10 5 1 299.47 325.17 67.89 o -10 6 1 270.43 219.20 76.51 o -9 6 1 72.22 2.26 65.57 o -8 6 1 28.37 0.00 46.13 o -7 6 1 914.33 866.56 62.15 o -6 6 1 778.16 735.58 52.65 o -5 6 1 5255.49 5190.95 73.52 o -4 6 1 6791.87 7007.09 105.21 o -3 6 1 593.36 439.88 47.05 o -2 6 1 2306.39 2428.12 53.67 o -1 6 1 3794.91 4149.75 109.36 o 0 6 1 6479.39 7051.11 69.82 o 1 6 1 32588.61 34516.80 219.98 o 2 6 1 2049.29 1986.95 160.25 o 3 6 1 6022.20 6149.00 136.11 o 4 6 1 1275.50 1287.16 79.16 o 5 6 1 129.59 114.90 32.01 o 6 6 1 791.75 806.59 57.78 o 7 6 1 886.06 837.87 62.78 o 8 6 1 1157.89 1275.11 92.61 o 9 6 1 916.79 924.97 88.59 o 10 6 1 421.76 468.70 135.93 o -10 7 1 369.58 282.34 96.04 o -9 7 1 29.08 0.00 44.14 o -8 7 1 1.24 0.00 44.09 o -7 7 1 2.56 21.78 39.24 o -6 7 1 7.43 0.00 31.22 o -5 7 1 220.48 183.07 24.26 o -4 7 1 42.12 17.55 44.98 o -3 7 1 3.99 0.00 75.24 o -2 7 1 47.81 64.89 21.69 o -1 7 1 405.05 368.20 22.29 o 0 7 1 4878.84 5503.41 66.75 o 1 7 1 1619.64 1851.61 46.14 o 2 7 1 11.93 47.30 35.66 o 3 7 1 4.29 0.00 43.99 o 4 7 1 489.67 540.06 61.05 o 5 7 1 51.51 119.90 28.97 o 6 7 1 55.92 128.05 37.95 o 7 7 1 179.76 129.10 43.38 o 8 7 1 2.97 16.56 42.13 o 9 7 1 90.83 6.95 48.76 o 10 7 1 19.21 0.00 108.16 o -10 8 1 316.38 296.27 117.39 o -9 8 1 89.22 60.25 71.58 o -8 8 1 87.67 28.48 39.07 o -7 8 1 129.96 184.16 42.16 o -6 8 1 83.42 42.98 35.59 o -5 8 1 1.71 30.64 23.14 o -4 8 1 24.41 52.97 48.60 o -3 8 1 40.67 55.01 26.13 o -2 8 1 10.65 39.85 22.95 o -1 8 1 918.65 863.85 36.35 o 0 8 1 272.81 303.32 23.46 o 1 8 1 468.20 478.33 31.42 o 2 8 1 24.27 23.79 28.33 o 3 8 1 448.45 336.89 112.59 o 4 8 1 151.01 143.55 50.39 o 5 8 1 361.17 366.81 133.67 o 6 8 1 41.49 36.48 35.65 o 7 8 1 411.78 327.81 48.83 o 8 8 1 68.91 0.00 46.08 o 9 8 1 10.63 0.00 104.36 o -9 9 1 1011.61 1090.69 112.20 o -8 9 1 146.47 66.58 68.16 o -7 9 1 73.27 111.40 67.42 o -6 9 1 175.14 204.18 52.90 o -5 9 1 187.59 215.19 34.48 o -4 9 1 954.47 890.46 47.58 o -3 9 1 825.80 835.02 44.67 o -2 9 1 170.79 188.19 28.95 o -1 9 1 979.21 972.10 46.86 o 0 9 1 920.19 1054.61 42.44 o 1 9 1 44.79 28.24 24.40 o 2 9 1 307.65 326.08 36.57 o 3 9 1 75.77 130.92 35.66 o 4 9 1 1.68 0.00 49.02 o 5 9 1 221.25 241.88 63.94 o 6 9 1 149.58 171.85 47.37 o 7 9 1 56.28 53.73 39.14 o 8 9 1 131.86 87.87 66.67 o 9 9 1 17.19 0.00 76.42 o -9 10 1 21.05 43.51 70.95 o -8 10 1 44.60 68.21 66.88 o -7 10 1 340.03 379.91 79.44 o -6 10 1 95.06 147.11 63.05 o -5 10 1 863.58 835.68 49.98 o -4 10 1 748.03 716.19 76.87 o -3 10 1 193.07 240.06 36.91 o -2 10 1 209.69 219.25 27.88 o -1 10 1 1663.18 1657.17 54.27 o 0 10 1 4458.24 4327.97 133.39 o 1 10 1 1886.44 1786.89 70.13 o 2 10 1 357.99 336.70 44.21 o 3 10 1 531.25 424.04 137.19 o 4 10 1 345.78 338.98 61.73 o 5 10 1 6.55 0.00 58.61 o 6 10 1 461.68 408.87 49.64 o 7 10 1 263.65 291.19 74.94 o 8 10 1 218.94 150.44 71.38 o -8 11 1 373.75 547.60 93.25 o -7 11 1 1951.01 2039.76 136.35 o -6 11 1 317.51 401.33 76.62 o -5 11 1 34.75 108.78 59.86 o -4 11 1 1603.19 1509.08 99.42 o -3 11 1 505.34 634.27 72.89 o -2 11 1 2323.58 2504.84 89.14 o -1 11 1 474.78 562.50 85.91 o 0 11 1 5323.94 5363.50 155.84 o 1 11 1 13.54 0.00 37.32 o 2 11 1 367.01 384.67 48.12 o 3 11 1 791.46 795.54 73.62 o 4 11 1 5100.54 5213.64 165.68 o 5 11 1 3434.04 3793.28 153.72 o 6 11 1 1569.31 1667.71 118.37 o 7 11 1 525.75 531.93 87.00 o 8 11 1 5.50 0.00 69.53 o -7 12 1 868.97 1101.92 113.24 o -6 12 1 1702.94 1710.78 120.48 o -5 12 1 1493.07 1386.85 107.24 o -4 12 1 1339.24 1218.81 94.69 o -3 12 1 114.21 45.13 48.32 o -2 12 1 61.69 57.99 37.99 o -1 12 1 1.59 0.00 51.28 o 0 12 1 1916.58 1840.75 101.64 o 1 12 1 913.74 761.97 56.33 o 2 12 1 153.37 175.27 41.83 o 3 12 1 605.53 456.88 90.47 o 4 12 1 1087.85 1066.31 106.63 o 5 12 1 6.42 37.83 59.52 o 6 12 1 572.45 613.17 86.86 o 7 12 1 497.07 493.87 87.40 o -6 13 1 129.27 136.67 68.96 o -5 13 1 44.89 0.00 60.16 o -4 13 1 685.61 622.16 199.50 o -3 13 1 1686.52 1798.08 88.04 o -2 13 1 1808.74 1813.03 84.85 o -1 13 1 2810.51 2970.89 133.01 o 0 13 1 4533.82 4271.99 194.71 o 1 13 1 4.62 30.75 35.57 o 2 13 1 68.27 90.66 40.52 o 3 13 1 350.84 339.98 53.65 o 4 13 1 2605.02 2728.72 138.28 o 5 13 1 1976.57 2269.50 131.16 o 6 13 1 1207.76 1397.64 117.92 o -5 14 1 577.21 556.89 81.57 o -4 14 1 641.50 534.81 62.30 o -3 14 1 92.32 157.18 47.62 o -2 14 1 39.47 57.18 53.31 o -1 14 1 15.24 19.33 54.22 o 0 14 1 1601.51 1319.68 98.06 o 1 14 1 720.24 501.59 94.51 o 2 14 1 686.97 643.05 62.14 o 3 14 1 122.24 60.62 55.67 o 4 14 1 390.44 348.10 58.68 o 5 14 1 31.28 163.70 66.90 o -4 15 1 27.13 0.00 49.85 o -3 15 1 28.53 43.17 51.71 o -2 15 1 3.76 34.38 58.05 o -1 15 1 152.31 286.64 89.80 o 0 15 1 216.47 0.00 60.87 o 1 15 1 19.63 52.48 85.28 o 2 15 1 55.94 187.40 73.53 o 3 15 1 61.40 0.00 67.25 o 4 15 1 305.59 325.44 60.63 o -2 16 1 10.80 103.90 67.96 o -1 16 1 78.58 0.00 66.38 o 0 16 1 46.12 0.00 63.42 o 1 16 1 80.78 75.38 61.94 o -11 0 2 3967.73 4065.68 246.89 o -10 0 2 3880.01 3924.78 229.89 o -9 0 2 2391.22 2370.71 172.01 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