#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016103.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_2016103_Fobs loop_ _publ_author_name 'Li, Dong-Qing' 'Zhou, Jian' 'Liu, Xing' _publ_section_title ; The one-dimensional chain polymer of aqua(tyrosinato)zinc(II) ; _journal_coeditor_code SF3044 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m371 _journal_page_last m373 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.336 _cell_angle_beta 75.334 _cell_angle_gamma 78.440 _cell_length_a 5.8633 _cell_length_b 9.6811 _cell_length_c 9.7718 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file sf3044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZNM in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.36 _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 1811.56 2300.09 43.19 o 2 0 0 778.08 861.45 9.48 o 3 0 0 252.48 277.03 8.46 o 4 0 0 904.93 875.51 18.55 o 5 0 0 1383.32 1388.62 52.65 o 6 0 0 171.76 198.06 12.90 o -6 1 0 2.48 6.58 4.85 o -5 1 0 207.79 213.96 10.64 o -4 1 0 1407.95 1380.66 23.96 o -3 1 0 1287.22 1296.26 15.06 o -2 1 0 39.02 36.06 2.43 o -1 1 0 193.25 190.47 4.10 o 0 1 0 1038.33 1082.58 10.75 o 1 1 0 2501.91 2692.62 23.73 o 2 1 0 891.91 1131.89 11.11 o 3 1 0 342.90 388.94 10.60 o 4 1 0 151.19 140.43 14.16 o 5 1 0 197.19 193.96 11.31 o 6 1 0 148.09 162.75 15.06 o -6 2 0 242.57 260.13 14.21 o -5 2 0 21.23 27.92 8.70 o -4 2 0 5.03 10.60 3.75 o -3 2 0 686.75 740.82 11.59 o -2 2 0 463.51 455.12 7.74 o -1 2 0 2992.02 3413.14 25.83 o 0 2 0 6095.82 6540.75 54.81 o 1 2 0 164.25 117.67 4.05 o 2 2 0 2315.57 2258.26 19.49 o 3 2 0 635.66 623.56 13.85 o 4 2 0 673.75 644.76 16.13 o 5 2 0 790.70 798.31 20.47 o 6 2 0 42.76 49.96 7.64 o -6 3 0 168.39 179.16 19.48 o -5 3 0 237.94 270.48 19.22 o -4 3 0 299.42 287.87 8.61 o -3 3 0 38.00 46.88 4.26 o -2 3 0 295.37 255.56 6.22 o -1 3 0 350.00 323.69 5.98 o 0 3 0 61.24 63.39 4.10 o 1 3 0 2302.39 2382.09 25.77 o 2 3 0 23.51 30.06 4.11 o 3 3 0 46.76 38.92 3.03 o 4 3 0 3.99 6.28 3.39 o 5 3 0 511.26 482.55 20.81 o 6 3 0 186.35 218.65 13.26 o -6 4 0 1.80 -2.30 8.70 o -5 4 0 88.69 102.05 14.41 o -4 4 0 239.94 226.93 10.40 o -3 4 0 665.28 642.63 12.94 o -2 4 0 1296.41 1181.48 14.95 o -1 4 0 32.96 53.51 3.27 o 0 4 0 667.76 612.20 12.62 o 1 4 0 1649.69 1731.66 22.57 o 2 4 0 2499.98 2476.87 28.74 o 3 4 0 538.99 523.55 9.92 o 4 4 0 14.67 18.56 4.85 o 5 4 0 273.37 286.10 13.46 o 6 4 0 323.68 311.55 25.35 o -5 5 0 19.84 44.81 11.67 o -4 5 0 110.26 94.32 11.43 o -3 5 0 288.44 263.31 11.38 o -2 5 0 1506.01 1453.08 24.89 o -1 5 0 985.46 904.76 12.56 o 0 5 0 104.60 115.18 8.70 o 1 5 0 272.22 252.78 8.99 o 2 5 0 1891.33 1995.80 26.99 o 3 5 0 469.85 427.78 9.80 o 4 5 0 5.19 9.93 4.14 o 5 5 0 34.80 31.76 6.29 o 6 5 0 0.44 6.32 7.52 o -5 6 0 181.86 138.92 18.60 o -4 6 0 119.74 123.37 11.61 o -3 6 0 0.28 1.45 4.25 o -2 6 0 260.61 245.01 28.46 o -1 6 0 655.81 608.47 15.99 o 0 6 0 425.13 390.22 12.32 o 1 6 0 294.28 327.09 10.99 o 2 6 0 113.74 125.25 7.63 o 3 6 0 181.75 180.25 7.08 o 4 6 0 850.77 798.59 20.22 o 5 6 0 187.76 189.83 12.14 o 6 6 0 62.70 61.23 16.62 o -4 7 0 200.23 189.09 13.10 o -3 7 0 35.79 31.58 6.48 o -2 7 0 116.25 110.70 9.07 o -1 7 0 0.52 6.25 4.00 o 0 7 0 398.85 400.54 13.62 o 1 7 0 749.37 764.05 27.40 o 2 7 0 185.15 167.82 8.90 o 3 7 0 101.53 102.83 8.02 o 4 7 0 7.54 4.82 4.69 o 5 7 0 178.56 215.25 13.38 o -4 8 0 1.83 6.72 5.72 o -3 8 0 100.97 106.83 15.27 o -2 8 0 382.15 309.49 14.15 o -1 8 0 133.96 110.05 9.52 o 0 8 0 54.77 50.88 7.07 o 1 8 0 9.95 15.30 4.99 o 2 8 0 50.27 65.21 7.23 o 3 8 0 965.90 935.43 21.73 o 4 8 0 362.62 366.49 15.03 o 5 8 0 0.07 3.49 5.33 o -3 9 0 2.18 7.05 5.76 o -2 9 0 108.10 125.01 11.40 o -1 9 0 194.26 199.65 14.75 o 0 9 0 315.28 309.90 24.30 o 1 9 0 121.29 108.64 10.10 o 2 9 0 15.24 28.88 6.18 o 3 9 0 180.31 172.62 15.78 o 4 9 0 137.97 121.51 15.48 o -2 10 0 0.96 0.43 5.56 o -1 10 0 21.99 40.27 7.70 o 0 10 0 140.08 179.22 12.91 o 1 10 0 129.82 181.54 18.82 o 2 10 0 58.83 88.86 9.57 o -2 -10 1 79.85 57.95 11.90 o -1 -10 1 68.43 64.73 12.35 o 0 -10 1 43.66 50.41 12.29 o 1 -10 1 44.13 55.74 12.55 o -2 -9 1 113.30 111.93 14.23 o -1 -9 1 79.59 88.96 13.41 o 0 -9 1 272.91 229.16 18.66 o 1 -9 1 170.59 141.30 11.62 o 2 -9 1 118.81 111.10 11.01 o -4 -8 1 90.56 98.22 13.80 o -3 -8 1 211.08 198.94 11.28 o -2 -8 1 697.74 688.46 30.78 o -1 -8 1 7.13 6.98 4.36 o 0 -8 1 78.13 94.45 8.77 o 1 -8 1 81.27 85.04 8.89 o 2 -8 1 205.17 192.65 13.63 o 3 -8 1 141.59 96.70 12.35 o -5 -7 1 123.55 127.78 11.15 o -4 -7 1 50.52 47.41 7.17 o -3 -7 1 2.81 8.98 5.68 o -2 -7 1 249.23 230.60 10.46 o -1 -7 1 882.97 891.50 20.17 o 0 -7 1 259.43 262.51 19.07 o 1 -7 1 1.97 4.99 4.28 o 2 -7 1 31.55 40.54 6.43 o 3 -7 1 126.09 149.69 18.25 o 4 -7 1 186.42 186.99 13.36 o -5 -6 1 460.34 434.07 16.91 o -4 -6 1 67.20 78.46 8.75 o -3 -6 1 4.31 14.40 5.79 o -2 -6 1 59.01 50.47 8.55 o -1 -6 1 203.66 188.09 8.82 o 0 -6 1 826.19 865.77 18.93 o 1 -6 1 299.24 285.60 11.20 o 2 -6 1 1.18 6.58 4.07 o 3 -6 1 109.49 81.88 8.51 o 4 -6 1 48.17 87.93 9.38 o 5 -6 1 149.78 203.36 20.63 o -6 -5 1 0.43 0.55 7.64 o -5 -5 1 1.46 1.18 4.59 o -4 -5 1 11.91 10.42 4.25 o -3 -5 1 359.86 361.61 19.89 o -2 -5 1 853.30 859.36 17.88 o -1 -5 1 545.00 555.92 22.67 o 0 -5 1 3.55 7.22 3.25 o 1 -5 1 368.07 334.67 8.16 o 2 -5 1 518.01 466.17 13.74 o 3 -5 1 1063.70 1077.81 22.54 o 4 -5 1 107.84 109.76 9.56 o 5 -5 1 39.82 53.51 12.56 o -6 -4 1 406.96 364.37 16.19 o -5 -4 1 238.39 245.34 12.49 o -4 -4 1 23.90 25.98 5.06 o -3 -4 1 457.07 433.72 17.03 o -2 -4 1 1756.37 1782.77 23.84 o -1 -4 1 1573.74 1579.39 22.15 o 0 -4 1 1633.11 1699.57 23.41 o 1 -4 1 226.19 279.98 6.92 o 2 -4 1 1407.19 1325.71 16.63 o 3 -4 1 334.35 293.49 8.28 o 4 -4 1 182.32 196.78 10.34 o 5 -4 1 145.91 153.29 16.51 o 6 -4 1 0.03 -0.10 8.65 o -6 -3 1 149.30 147.65 11.71 o -5 -3 1 255.69 228.64 11.59 o -4 -3 1 889.43 893.58 24.04 o -3 -3 1 737.51 724.51 13.38 o -2 -3 1 720.11 835.03 13.83 o -1 -3 1 676.70 701.78 11.98 o 0 -3 1 2328.01 2470.26 21.76 o 1 -3 1 1047.38 1091.32 13.07 o 2 -3 1 473.12 428.17 8.36 o 3 -3 1 21.00 19.85 3.21 o 4 -3 1 230.41 248.63 8.34 o 5 -3 1 430.11 400.38 17.16 o 6 -3 1 157.69 187.45 19.79 o -6 -2 1 59.32 58.35 8.56 o -5 -2 1 433.41 426.82 15.21 o -4 -2 1 794.99 823.54 18.87 o -3 -2 1 1582.59 1678.78 18.09 o -2 -2 1 2359.08 2608.36 27.11 o -1 -2 1 82.04 85.55 7.43 o 0 -2 1 2407.39 2512.75 20.29 o 1 -2 1 3660.11 3867.07 36.31 o 2 -2 1 1855.98 1781.42 18.08 o 3 -2 1 108.49 103.74 9.10 o 4 -2 1 0.33 -0.24 2.95 o 5 -2 1 21.71 17.86 8.55 o 6 -2 1 107.36 95.57 12.28 o -6 -1 1 224.02 234.51 23.09 o -5 -1 1 1.91 -1.44 3.53 o -4 -1 1 173.82 189.81 9.24 o -3 -1 1 81.04 83.47 5.35 o -2 -1 1 836.88 918.96 17.33 o -1 -1 1 1552.13 1750.39 17.67 o 0 -1 1 1278.80 1463.75 12.03 o 1 -1 1 3064.33 3532.07 26.00 o 2 -1 1 127.28 133.61 7.22 o 3 -1 1 2833.80 2984.11 26.77 o 4 -1 1 851.80 891.58 18.77 o 5 -1 1 361.39 365.36 13.65 o 6 -1 1 28.29 38.76 7.32 o -6 0 1 81.65 88.51 9.39 o -5 0 1 468.98 473.87 15.68 o -4 0 1 1179.51 1227.05 22.94 o -3 0 1 708.06 810.02 11.26 o -2 0 1 332.38 418.83 6.76 o -1 0 1 2469.70 2657.03 24.26 o 0 0 1 5004.71 5461.31 62.04 o 1 0 1 6949.62 7861.41 63.19 o 2 0 1 691.85 745.31 8.82 o 3 0 1 485.48 581.81 8.48 o 4 0 1 845.73 839.36 18.08 o 5 0 1 753.52 808.63 21.93 o 6 0 1 112.07 129.30 11.01 o 7 0 1 10.93 8.38 6.44 o -6 1 1 33.95 57.62 8.26 o -5 1 1 121.85 131.39 9.38 o -4 1 1 1216.89 1210.97 22.52 o -3 1 1 625.65 618.23 9.95 o -2 1 1 20.67 32.71 2.46 o -1 1 1 711.55 723.79 10.03 o 0 1 1 397.26 320.45 5.25 o 1 1 1 591.68 446.69 4.97 o 2 1 1 1113.17 1187.59 16.25 o 3 1 1 426.09 437.28 11.05 o 4 1 1 51.15 46.30 5.41 o 5 1 1 29.71 19.72 12.00 o 6 1 1 72.31 70.33 18.72 o 7 1 1 168.13 154.45 12.84 o -6 2 1 105.66 93.70 10.11 o -5 2 1 212.75 245.23 11.46 o -4 2 1 0.20 0.79 2.95 o -3 2 1 737.17 658.38 10.95 o -2 2 1 3911.07 4442.70 34.48 o -1 2 1 1027.26 1139.72 11.38 o 0 2 1 393.87 516.30 8.16 o 1 2 1 194.87 160.64 3.58 o 2 2 1 1655.53 1581.06 20.02 o 3 2 1 1309.93 1376.70 27.78 o 4 2 1 879.18 873.76 18.45 o 5 2 1 14.09 8.68 5.71 o 6 2 1 7.09 3.98 13.84 o 7 2 1 30.35 39.56 12.60 o -6 3 1 110.88 120.71 16.44 o -5 3 1 303.79 267.72 18.45 o -4 3 1 415.27 404.28 12.12 o -3 3 1 26.64 28.56 3.33 o -2 3 1 876.09 830.38 11.28 o -1 3 1 52.80 44.93 3.14 o 0 3 1 290.24 294.26 9.67 o 1 3 1 2546.20 2569.53 21.27 o 2 3 1 0.65 -0.65 1.41 o 3 3 1 485.17 442.96 11.62 o 4 3 1 87.46 93.23 16.51 o 5 3 1 31.12 28.35 5.63 o 6 3 1 367.02 364.58 30.13 o 7 3 1 74.19 86.79 17.48 o -6 4 1 0.02 0.93 8.21 o -5 4 1 1.01 -1.27 6.44 o -4 4 1 331.56 321.71 12.10 o -3 4 1 1194.12 1088.78 15.56 o -2 4 1 1154.07 1152.22 14.21 o -1 4 1 85.02 70.06 5.05 o 0 4 1 6.55 3.78 2.33 o 1 4 1 1760.17 1793.12 17.72 o 2 4 1 3748.61 3938.18 32.62 o 3 4 1 1598.20 1739.74 22.88 o 4 4 1 73.24 71.70 10.77 o 5 4 1 882.50 853.80 21.49 o 6 4 1 313.41 295.71 14.23 o -5 5 1 81.72 73.77 14.04 o -4 5 1 15.47 24.88 7.63 o -3 5 1 315.42 280.96 13.60 o -2 5 1 1391.82 1371.37 24.11 o -1 5 1 1039.05 1016.99 19.04 o 0 5 1 396.13 411.20 11.29 o 1 5 1 269.02 271.71 6.64 o 2 5 1 896.06 907.00 13.30 o 3 5 1 2102.93 1884.49 71.85 o 4 5 1 192.69 201.93 16.09 o 5 5 1 0.62 2.42 7.57 o 6 5 1 0.19 3.82 4.85 o -5 6 1 160.27 185.49 20.58 o -4 6 1 178.95 157.72 18.76 o -3 6 1 63.97 54.00 14.00 o -2 6 1 448.79 451.33 14.50 o -1 6 1 1085.61 1021.91 21.00 o 0 6 1 404.29 347.24 11.52 o 1 6 1 464.01 483.71 9.61 o 2 6 1 327.23 309.67 8.29 o 3 6 1 205.37 212.99 7.38 o 4 6 1 1005.13 972.16 22.04 o 5 6 1 343.66 321.15 16.63 o 6 6 1 78.89 86.15 12.80 o -4 7 1 191.51 200.17 14.53 o -3 7 1 336.89 305.93 13.90 o -2 7 1 8.85 3.82 4.15 o -1 7 1 0.12 -0.76 3.20 o 0 7 1 294.07 279.15 11.40 o 1 7 1 571.56 545.47 15.02 o 2 7 1 225.04 235.03 7.69 o 3 7 1 153.33 153.02 13.67 o 4 7 1 0.64 3.24 4.20 o 5 7 1 22.21 30.50 6.39 o 6 7 1 144.67 123.27 12.05 o -4 8 1 18.07 37.38 7.83 o -3 8 1 145.17 153.59 12.07 o -2 8 1 144.27 173.76 20.11 o -1 8 1 300.92 295.87 13.16 o 0 8 1 91.03 91.69 8.53 o 1 8 1 23.56 27.64 5.23 o 2 8 1 205.91 228.62 10.75 o 3 8 1 331.56 342.77 13.00 o 4 8 1 351.68 345.35 14.30 o 5 8 1 48.31 56.77 8.19 o -3 9 1 24.49 29.55 7.21 o -2 9 1 66.11 62.04 8.83 o -1 9 1 245.51 262.56 17.08 o 0 9 1 369.82 410.53 15.77 o 1 9 1 130.37 156.20 16.22 o 2 9 1 16.19 25.32 5.59 o 3 9 1 146.86 138.14 14.62 o 4 9 1 225.01 218.25 18.63 o -2 10 1 7.36 8.13 5.55 o -1 10 1 15.20 17.43 6.43 o 0 10 1 106.81 97.65 9.93 o 1 10 1 328.33 397.86 19.25 o 2 10 1 262.98 291.12 19.64 o 3 10 1 18.33 38.60 9.51 o 4 10 1 3.75 19.93 8.41 o 0 11 1 0.29 5.02 5.85 o 1 11 1 18.98 31.34 6.67 o 2 11 1 54.33 74.26 22.33 o -2 -9 2 37.20 43.27 9.79 o -1 -9 2 31.59 44.73 10.10 o 0 -9 2 84.15 77.76 12.81 o 1 -9 2 242.20 235.13 20.69 o 2 -9 2 58.35 56.78 11.75 o -4 -8 2 44.23 54.78 11.64 o -2 -8 2 186.60 191.20 17.12 o -1 -8 2 111.47 147.69 15.70 o 0 -8 2 0.19 0.19 6.17 o 1 -8 2 111.20 120.03 15.01 o 2 -8 2 146.75 190.59 18.55 o 3 -8 2 119.93 152.31 17.63 o -4 -7 2 70.90 76.85 12.42 o -2 -7 2 728.29 721.56 27.67 o -1 -7 2 509.95 554.43 24.54 o 0 -7 2 213.28 248.74 11.70 o 1 -7 2 25.04 30.47 9.94 o 2 -7 2 19.66 12.27 5.29 o 3 -7 2 211.36 240.76 13.00 o 4 -7 2 154.56 197.44 13.24 o -5 -6 2 397.05 345.79 22.46 o -4 -6 2 238.61 208.96 17.58 o -3 -6 2 1.63 0.00 4.74 o -2 -6 2 120.38 118.78 7.83 o -1 -6 2 17.83 17.66 9.56 o 0 -6 2 503.37 507.90 15.57 o 1 -6 2 239.01 230.51 10.55 o 2 -6 2 54.07 69.91 12.54 o 3 -6 2 3.35 -3.43 4.28 o 4 -6 2 6.14 13.18 12.51 o 5 -6 2 27.43 53.14 12.51 o -5 -5 2 0.18 1.90 4.75 o -4 -5 2 130.31 125.99 15.92 o -3 -5 2 444.01 448.95 13.09 o -2 -5 2 732.67 703.11 15.54 o -1 -5 2 525.93 513.51 23.92 o 0 -5 2 5.80 6.06 3.21 o 1 -5 2 398.70 415.64 10.59 o 2 -5 2 579.97 552.91 18.22 o 3 -5 2 602.52 568.34 16.41 o 4 -5 2 145.23 171.70 11.18 o -6 -4 2 420.10 424.61 17.86 o -5 -4 2 200.87 237.03 13.16 o -4 -4 2 97.46 91.71 9.72 o -3 -4 2 313.14 288.14 21.21 o -2 -4 2 789.99 843.02 15.89 o -1 -4 2 1348.59 1382.48 20.42 o 0 -4 2 925.15 884.25 12.93 o 1 -4 2 18.55 25.44 3.21 o 2 -4 2 298.01 282.68 9.58 o 3 -4 2 717.10 665.89 40.50 o 4 -4 2 127.34 119.26 14.06 o 5 -4 2 108.33 95.70 13.85 o 6 -4 2 4.24 10.78 9.51 o -6 -3 2 3.41 7.60 11.18 o -5 -3 2 255.52 257.12 13.12 o -4 -3 2 1203.02 1175.66 23.58 o -3 -3 2 564.59 573.73 12.88 o -2 -3 2 9.73 17.00 4.15 o -1 -3 2 59.95 73.63 4.41 o 0 -3 2 1103.49 1091.42 15.59 o 1 -3 2 5310.54 5649.69 43.48 o 2 -3 2 834.08 790.03 12.31 o 3 -3 2 188.74 166.29 6.40 o 4 -3 2 115.96 103.05 6.31 o 5 -3 2 292.61 303.36 22.04 o 6 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