#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/44/2204457.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_2204457_Fobs loop_ _publ_author_name 'Deng, Bing' 'Liu, Zhao-Di' 'Liu, Xiu-Ying' 'Tan, Min-Yu' 'Zhu, Hai-Liang' _publ_section_title ; Diaquabis(3-hydroxynaphthalene-2-carboxylato-\kO)zinc(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1568 _journal_page_last m1569 _journal_volume 60 _journal_year 2004 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.060 _cell_angle_gamma 90.000 _cell_length_a 15.5970 _cell_length_b 5.5090 _cell_length_c 12.6480 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8102 _[local]_cod_data_source_file ci6447Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6447 C22 H18 O8 Zn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.31 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 2 0 0 87.42 109.54 5.30 o 4 0 0 4893.44 4361.07 45.50 o 6 0 0 2674.94 3006.67 38.85 o 8 0 0 3978.48 4481.83 54.34 o 10 0 0 783.71 1018.10 26.15 o 12 0 0 932.07 1241.43 31.76 o 14 0 0 247.12 243.48 20.97 o 16 0 0 92.19 118.83 16.80 o 18 0 0 7.49 29.78 13.46 o 1 1 0 2555.25 2739.53 27.07 o 3 1 0 1697.21 1507.82 24.33 o 5 1 0 838.97 847.00 20.62 o 7 1 0 2054.16 2334.45 36.72 o 9 1 0 724.38 733.60 27.19 o 11 1 0 733.34 794.80 31.06 o 13 1 0 395.68 420.12 27.12 o 15 1 0 100.93 105.97 20.18 o 17 1 0 62.52 87.46 18.75 o 0 2 0 22.23 20.10 6.47 o 2 2 0 866.15 956.80 18.87 o 4 2 0 1783.23 1925.62 30.85 o 6 2 0 2977.76 2768.66 48.47 o 8 2 0 806.10 874.32 28.03 o 10 2 0 1227.43 1226.19 37.24 o 12 2 0 47.16 45.95 16.94 o 14 2 0 103.71 110.50 20.90 o 16 2 0 57.44 39.53 20.08 o 18 2 0 90.74 95.15 20.67 o 1 3 0 1108.12 1120.62 23.44 o 3 3 0 6409.30 7077.10 72.72 o 5 3 0 949.79 943.74 27.99 o 7 3 0 924.20 767.32 30.98 o 9 3 0 0.30 9.44 12.70 o 11 3 0 620.76 576.86 32.11 o 13 3 0 122.06 70.93 23.53 o 15 3 0 82.30 68.20 23.47 o 17 3 0 19.42 20.69 21.83 o 0 4 0 529.18 538.48 19.70 o 2 4 0 504.65 618.02 22.96 o 4 4 0 288.38 324.22 18.47 o 6 4 0 319.37 349.32 21.91 o 8 4 0 96.59 122.66 17.05 o 10 4 0 367.56 386.68 25.91 o 12 4 0 50.42 99.23 18.79 o 14 4 0 95.97 76.26 25.64 o 1 5 0 241.47 270.45 21.72 o 3 5 0 189.85 206.77 21.20 o 5 5 0 105.83 98.31 18.80 o 7 5 0 173.53 137.72 22.86 o 9 5 0 64.71 50.59 21.36 o 11 5 0 67.24 35.67 19.76 o 0 6 0 972.33 928.08 34.13 o 2 6 0 66.49 50.73 22.08 o 4 6 0 109.36 129.70 22.76 o 6 6 0 5.59 14.07 17.06 o 8 6 0 122.92 50.70 22.43 o -18 0 1 40.71 39.37 17.80 o -16 0 1 145.14 142.44 21.64 o -14 0 1 371.19 400.98 24.23 o -12 0 1 1129.63 1257.74 34.12 o -10 0 1 958.14 957.26 26.53 o -8 0 1 3068.78 3299.75 44.92 o -6 0 1 771.65 745.33 16.96 o -4 0 1 3525.71 3336.62 33.48 o -2 0 1 45.74 37.50 4.69 o 2 0 1 31440.10 28451.81 118.02 o 4 0 1 5647.91 4927.31 50.14 o 6 0 1 328.41 384.97 14.63 o 8 0 1 21.42 13.78 9.12 o 10 0 1 940.45 1035.80 27.89 o 12 0 1 629.70 620.32 26.80 o 14 0 1 13.24 18.93 13.84 o 16 0 1 121.73 99.60 18.74 o 18 0 1 3.05 5.16 15.23 o -19 1 1 32.95 22.11 20.36 o -17 1 1 91.72 102.66 19.66 o -15 1 1 35.59 56.44 16.91 o -13 1 1 247.98 245.68 21.76 o -11 1 1 715.74 765.01 31.45 o -9 1 1 858.04 766.38 33.20 o -7 1 1 973.09 858.93 26.85 o -5 1 1 1658.21 1518.59 30.60 o -3 1 1 3052.72 2858.93 34.54 o -1 1 1 826.44 1047.30 17.04 o 1 1 1 865.24 1004.00 14.82 o 3 1 1 3875.35 3820.11 41.45 o 5 1 1 1389.04 1408.68 27.16 o 7 1 1 1433.91 1433.98 30.98 o 9 1 1 922.47 800.89 31.91 o 11 1 1 933.22 901.46 37.11 o 13 1 1 406.47 316.47 30.53 o 15 1 1 211.98 171.52 23.92 o 17 1 1 35.72 17.49 19.88 o -18 2 1 61.22 71.67 21.84 o -16 2 1 101.64 154.39 19.58 o -14 2 1 174.04 231.20 20.62 o -12 2 1 208.88 217.94 20.74 o -10 2 1 742.35 886.17 28.93 o -8 2 1 1436.34 1455.63 35.92 o -6 2 1 3611.53 3097.56 52.35 o -4 2 1 3595.42 3672.01 47.73 o -2 2 1 78.17 73.85 8.69 o 0 2 1 851.01 959.81 12.91 o 2 2 1 866.14 895.95 19.06 o 4 2 1 1950.39 2107.52 34.39 o 6 2 1 2727.89 3058.61 46.49 o 8 2 1 976.32 956.93 29.20 o 10 2 1 563.26 575.38 26.59 o 12 2 1 243.50 304.63 24.93 o 14 2 1 140.24 139.13 22.21 o 16 2 1 85.02 78.94 22.21 o 18 2 1 57.99 20.77 23.30 o -17 3 1 34.35 40.41 20.61 o -15 3 1 125.04 181.53 23.06 o -13 3 1 114.07 82.50 22.51 o -11 3 1 547.75 517.17 30.83 o -9 3 1 480.74 514.98 25.44 o -7 3 1 1334.17 1381.32 36.09 o -5 3 1 854.93 864.49 24.82 o -3 3 1 1655.27 1739.51 30.78 o -1 3 1 1556.92 1590.25 27.49 o 1 3 1 760.80 687.31 18.01 o 3 3 1 1203.03 1289.93 27.71 o 5 3 1 4074.45 4401.94 62.68 o 7 3 1 803.62 773.87 31.14 o 9 3 1 55.87 72.65 17.12 o 11 3 1 107.99 80.06 19.78 o 13 3 1 271.27 248.45 26.47 o 15 3 1 52.15 1.74 24.63 o 17 3 1 58.65 77.22 23.65 o -14 4 1 180.51 189.14 26.73 o -12 4 1 34.32 60.21 18.00 o -10 4 1 138.27 140.06 23.28 o -8 4 1 83.18 96.04 16.60 o -6 4 1 512.86 440.98 23.62 o -4 4 1 490.34 574.39 23.56 o -2 4 1 670.90 709.04 26.33 o 0 4 1 484.28 602.20 47.60 o 2 4 1 382.97 398.05 18.26 o 4 4 1 188.17 180.74 17.81 o 6 4 1 426.17 375.04 24.36 o 8 4 1 213.16 187.59 24.99 o 10 4 1 290.35 323.82 26.91 o 12 4 1 139.39 132.26 24.37 o 14 4 1 76.13 73.47 24.13 o -13 5 1 32.95 67.06 19.52 o -11 5 1 75.77 83.35 19.96 o -9 5 1 56.93 78.25 19.30 o -7 5 1 115.55 95.61 25.04 o -5 5 1 204.06 219.42 23.36 o -3 5 1 391.87 380.64 29.86 o -1 5 1 428.26 637.43 31.28 o 1 5 1 81.56 78.18 18.14 o 3 5 1 169.13 115.25 22.03 o 5 5 1 147.06 161.56 20.53 o 7 5 1 153.05 110.40 23.84 o 9 5 1 109.79 116.10 19.55 o 11 5 1 80.28 73.67 18.26 o -8 6 1 121.86 99.33 22.47 o -6 6 1 80.03 66.57 25.14 o -4 6 1 82.09 86.36 28.71 o -2 6 1 10.12 35.25 25.21 o 0 6 1 157.87 149.05 15.63 o 2 6 1 370.35 353.78 27.28 o 4 6 1 156.45 165.72 21.61 o 6 6 1 24.63 41.98 16.53 o 8 6 1 8.41 5.11 15.86 o -18 0 2 75.99 65.65 18.83 o -16 0 2 261.28 249.69 21.00 o -14 0 2 426.59 512.52 25.07 o -12 0 2 982.54 1187.38 31.08 o -10 0 2 744.76 873.81 24.91 o -8 0 2 2420.86 2539.68 36.45 o -6 0 2 1040.26 1012.46 20.74 o -4 0 2 2393.78 2182.44 26.22 o -2 0 2 9359.01 7937.81 49.09 o 0 0 2 141.36 145.01 4.94 o 2 0 2 2397.52 2216.68 28.87 o 4 0 2 58.15 54.30 8.71 o 6 0 2 1344.67 1358.83 25.18 o 8 0 2 76.55 60.49 10.08 o 10 0 2 403.90 413.20 22.95 o 12 0 2 565.95 577.63 25.26 o 14 0 2 1.28 18.06 13.30 o 16 0 2 14.71 4.84 16.71 o 18 0 2 4.85 -2.29 16.62 o -19 1 2 46.79 61.36 17.67 o -17 1 2 50.72 35.18 19.50 o -15 1 2 81.07 67.12 17.42 o -13 1 2 90.58 77.22 18.44 o -11 1 2 767.08 739.37 32.22 o -9 1 2 2213.78 2472.78 47.81 o -7 1 2 564.58 585.49 21.21 o -5 1 2 2599.11 2411.97 41.07 o -3 1 2 5616.74 5657.34 59.62 o -1 1 2 27067.66 30942.77 120.74 o 1 1 2 1858.48 1857.06 22.89 o 3 1 2 3935.64 3836.86 43.60 o 5 1 2 260.70 269.58 12.95 o 7 1 2 2763.83 2665.70 50.98 o 9 1 2 878.72 811.89 29.76 o 11 1 2 843.34 927.73 32.24 o 13 1 2 318.01 355.24 25.37 o 15 1 2 162.60 116.33 24.14 o 17 1 2 32.65 4.58 20.07 o -18 2 2 20.12 17.92 20.64 o -16 2 2 61.74 16.62 21.84 o -14 2 2 91.37 100.22 19.88 o -12 2 2 704.80 751.48 34.12 o -10 2 2 42.61 64.29 13.07 o -8 2 2 1158.78 1245.43 31.54 o -6 2 2 1165.88 1120.62 26.84 o -4 2 2 5061.80 5136.95 61.38 o -2 2 2 527.05 567.08 15.98 o 0 2 2 456.75 573.70 64.58 o 2 2 2 5303.03 5416.84 53.20 o 4 2 2 926.17 939.44 22.95 o 6 2 2 2176.02 1894.94 38.72 o 8 2 2 357.03 278.93 22.42 o 10 2 2 791.58 768.06 30.55 o 12 2 2 207.18 288.54 22.69 o 14 2 2 175.88 201.33 22.43 o 16 2 2 93.77 100.00 22.98 o -17 3 2 42.94 38.73 21.71 o -15 3 2 182.88 133.64 25.85 o -13 3 2 202.29 132.32 22.99 o -11 3 2 552.49 431.16 29.82 o -9 3 2 368.06 359.08 22.66 o -7 3 2 776.93 739.07 27.66 o -5 3 2 1200.52 1175.61 28.16 o -3 3 2 1369.12 1363.71 28.97 o -1 3 2 350.71 345.58 14.07 o 1 3 2 923.50 928.18 21.26 o 3 3 2 148.03 154.20 12.06 o 5 3 2 1962.20 2004.74 41.26 o 7 3 2 281.79 218.91 23.68 o 9 3 2 1211.40 1434.07 45.48 o 11 3 2 195.04 175.31 23.81 o 13 3 2 37.39 48.53 20.14 o 15 3 2 7.33 5.44 20.73 o -14 4 2 150.59 172.84 25.47 o -12 4 2 223.89 217.64 26.50 o -10 4 2 0.79 14.56 16.29 o -8 4 2 67.23 49.25 16.30 o -6 4 2 253.35 187.14 18.75 o -4 4 2 1278.37 1405.81 35.05 o -2 4 2 805.27 949.10 25.63 o 0 4 2 596.24 583.18 33.06 o 2 4 2 643.94 713.79 23.40 o 4 4 2 61.06 63.44 14.47 o 6 4 2 441.41 480.48 25.78 o 8 4 2 186.63 170.66 21.52 o 10 4 2 390.77 381.46 32.96 o 12 4 2 112.87 148.03 20.68 o 14 4 2 50.09 53.55 23.84 o -11 5 2 58.73 54.36 21.71 o -9 5 2 107.17 111.66 22.70 o -7 5 2 32.93 32.39 21.19 o -5 5 2 291.53 280.99 28.25 o -3 5 2 166.96 182.35 22.87 o -1 5 2 1118.00 1556.27 44.06 o 1 5 2 171.78 228.31 20.14 o 3 5 2 115.82 138.78 17.51 o 5 5 2 64.31 91.24 16.66 o 7 5 2 231.56 253.12 22.86 o 9 5 2 132.59 73.94 23.86 o 11 5 2 65.18 51.92 20.77 o -8 6 2 105.05 126.01 26.09 o -6 6 2 66.29 85.89 32.68 o -4 6 2 33.07 65.59 25.91 o -2 6 2 59.56 68.86 28.01 o 0 6 2 12.27 -18.68 18.68 o 2 6 2 162.88 134.82 21.40 o 4 6 2 83.99 34.78 21.58 o 6 6 2 113.09 68.25 19.11 o 8 6 2 4.13 28.72 15.50 o -18 0 3 76.30 91.56 17.20 o -16 0 3 205.47 217.39 21.06 o -14 0 3 274.70 278.75 22.36 o -12 0 3 573.33 596.78 22.79 o -10 0 3 435.03 497.66 21.31 o -8 0 3 1461.19 1538.65 29.07 o -6 0 3 1044.49 997.55 22.37 o -4 0 3 2013.51 1725.57 25.03 o -2 0 3 148.93 105.93 7.61 o 0 0 3 683.74 625.87 13.44 o 2 0 3 865.63 772.50 19.64 o 4 0 3 64.47 45.00 9.32 o 6 0 3 316.62 267.92 14.89 o 8 0 3 713.53 651.41 21.93 o 10 0 3 662.41 660.67 24.99 o 12 0 3 387.42 437.43 22.23 o 14 0 3 141.44 179.72 18.82 o 16 0 3 0.86 -3.48 15.49 o 18 0 3 9.41 -1.47 17.49 o -17 1 3 68.61 59.15 19.44 o -15 1 3 139.03 144.50 20.24 o -13 1 3 45.76 47.39 16.80 o -11 1 3 892.56 969.85 34.04 o -9 1 3 1859.77 1836.16 51.08 o -7 1 3 3139.20 3113.96 53.28 o -5 1 3 3726.93 3481.36 51.49 o -3 1 3 393.08 418.04 15.90 o -1 1 3 25673.67 26402.93 124.42 o 1 1 3 12264.03 12131.71 81.36 o 3 1 3 5952.72 5673.62 58.40 o 5 1 3 1330.64 1332.75 31.01 o 7 1 3 2058.19 2132.33 40.19 o 9 1 3 657.71 543.58 29.12 o 11 1 3 506.96 555.29 27.35 o 13 1 3 127.29 154.75 19.24 o 15 1 3 168.87 155.77 23.05 o 17 1 3 27.43 49.10 16.18 o -18 2 3 23.77 19.22 17.55 o -16 2 3 15.23 3.72 17.29 o -14 2 3 74.28 121.15 15.30 o -12 2 3 490.34 545.70 28.26 o -10 2 3 418.31 493.18 22.66 o -8 2 3 1033.38 1040.01 32.49 o -6 2 3 590.29 471.25 21.09 o -4 2 3 1710.69 1945.28 36.51 o -2 2 3 1210.51 1111.27 23.36 o 0 2 3 1997.63 2086.20 183.83 o 2 2 3 5810.14 5689.63 54.31 o 4 2 3 4223.27 4480.68 51.57 o 6 2 3 973.76 892.01 26.41 o 8 2 3 290.65 287.80 19.55 o 10 2 3 177.68 132.09 21.60 o 12 2 3 424.18 510.16 30.46 o 14 2 3 148.20 170.84 21.04 o 16 2 3 100.61 94.83 24.79 o -17 3 3 29.98 -0.91 23.05 o -15 3 3 164.27 194.68 19.55 o -13 3 3 174.61 170.28 20.78 o -11 3 3 448.35 332.68 27.72 o -9 3 3 307.28 350.59 21.76 o -7 3 3 424.13 443.61 22.32 o -5 3 3 204.63 176.85 14.98 o -3 3 3 680.10 698.23 22.32 o -1 3 3 496.68 492.30 16.99 o 1 3 3 355.25 338.53 14.06 o 3 3 3 84.16 89.19 10.58 o 5 3 3 496.49 371.88 20.76 o 7 3 3 217.90 212.93 19.65 o 9 3 3 498.60 425.67 31.30 o 11 3 3 187.27 129.09 25.37 o 13 3 3 15.80 23.80 18.09 o 15 3 3 9.44 14.99 19.58 o -14 4 3 60.72 40.61 24.50 o -12 4 3 175.58 188.24 25.50 o -10 4 3 54.12 97.30 17.09 o -8 4 3 94.76 131.45 16.84 o -6 4 3 183.64 171.30 17.88 o -4 4 3 1084.94 1161.60 30.99 o -2 4 3 950.31 947.46 26.20 o 0 4 3 333.57 333.85 13.00 o 2 4 3 864.84 933.59 26.01 o 4 4 3 364.05 389.02 21.88 o 6 4 3 361.09 322.35 26.42 o 8 4 3 212.98 226.55 24.70 o 10 4 3 149.77 153.47 24.78 o 12 4 3 118.42 73.19 27.75 o 14 4 3 25.89 -7.04 25.83 o -11 5 3 45.91 25.71 26.09 o -9 5 3 100.05 104.85 27.28 o -7 5 3 204.10 168.25 32.33 o -5 5 3 183.79 196.94 24.75 o -3 5 3 159.11 140.76 23.46 o -1 5 3 583.23 600.45 25.75 o 1 5 3 535.87 712.60 30.79 o 3 5 3 131.61 91.76 21.49 o 5 5 3 71.80 72.43 20.86 o 7 5 3 90.86 82.16 21.35 o 9 5 3 134.59 113.08 23.27 o 11 5 3 45.96 19.90 21.05 o -8 6 3 70.38 87.76 31.51 o -6 6 3 62.26 39.21 30.11 o -4 6 3 14.35 -14.47 28.94 o -2 6 3 12.36 0.00 28.01 o 0 6 3 26.27 22.37 25.13 o 2 6 3 86.45 109.80 21.81 o 4 6 3 58.22 76.60 20.62 o 6 6 3 46.37 29.18 19.16 o -18 0 4 45.06 32.53 17.28 o -16 0 4 102.61 117.08 16.99 o -14 0 4 63.80 66.54 15.25 o -12 0 4 152.16 137.10 17.12 o -10 0 4 309.67 343.10 17.06 o -8 0 4 651.33 553.89 20.84 o -6 0 4 2252.74 2457.88 35.02 o -4 0 4 271.79 223.67 10.72 o -2 0 4 1984.50 1785.75 26.47 o 0 0 4 681.55 626.57 19.15 o 2 0 4 219.73 194.52 11.24 o 4 0 4 632.65 602.33 18.59 o 6 0 4 1679.43 1687.18 32.87 o 8 0 4 753.48 816.00 25.99 o 10 0 4 661.10 681.47 26.85 o 12 0 4 262.67 277.33 19.97 o 14 0 4 240.48 254.03 22.27 o 16 0 4 17.38 17.83 16.26 o 18 0 4 27.89 18.42 17.50 o -17 1 4 115.74 141.38 19.51 o -15 1 4 141.14 133.57 21.11 o -13 1 4 548.28 388.41 32.92 o -11 1 4 66.49 65.02 15.42 o -9 1 4 1295.89 1405.20 37.72 o -7 1 4 2191.75 2306.45 46.53 o -5 1 4 6530.05 6599.33 75.66 o -3 1 4 1553.27 1561.45 28.08 o -1 1 4 1937.91 1843.87 31.54 o 1 1 4 5018.69 4936.07 51.58 o 3 1 4 1464.23 1545.39 27.62 o 5 1 4 3189.35 3446.32 48.50 o 7 1 4 245.87 219.81 18.33 o 9 1 4 389.13 374.90 21.68 o 11 1 4 248.75 233.42 21.85 o 13 1 4 111.71 69.06 21.83 o 15 1 4 67.33 58.21 18.73 o 17 1 4 24.26 53.22 14.75 o -18 2 4 25.88 32.89 17.53 o -16 2 4 76.55 81.27 19.60 o -14 2 4 92.49 103.72 18.61 o -12 2 4 461.88 443.54 26.43 o -10 2 4 755.45 722.72 32.30 o -8 2 4 281.41 254.82 17.79 o -6 2 4 1147.72 853.14 30.64 o -4 2 4 833.22 703.42 21.87 o -2 2 4 4205.32 3839.21 52.90 o 0 2 4 1379.20 1302.57 97.08 o 2 2 4 1325.51 1230.90 24.81 o 4 2 4 2658.48 2442.48 38.44 o 6 2 4 652.16 769.06 23.78 o 8 2 4 871.03 920.60 30.36 o 10 2 4 150.01 146.41 17.47 o 12 2 4 195.83 235.25 23.47 o 14 2 4 77.67 74.46 20.14 o 16 2 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