#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217565.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_2217565_Fobs loop_ _publ_author_name 'Tan, Yu-Hui' 'Li, Qing-Song' 'Luo, Xian-Ping' 'Xie, Xiao-Bing' _publ_section_title ; catena-Poly[[tetraaquazinc(II)]-\m-2,2'-dihydroxy-5,5'-diazenediyldibenzoato] ; _journal_coeditor_code IS2258 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m276 _journal_page_last m277 _journal_volume 64 _journal_year 2008 _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 107.019 _cell_angle_gamma 90.000 _cell_length_a 9.5100 _cell_length_b 11.2550 _cell_length_c 16.2140 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file is2258Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' csh1 in P2(1) P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.40 _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 11 0 -12 137.32 104.22 18.05 o 9 0 -10 226.04 251.40 55.04 o 7 0 -8 72.77 82.81 14.00 o 5 0 -6 930.90 889.03 45.75 o 3 0 -4 192.40 190.41 10.69 o 1 0 -2 1512.80 1519.82 96.48 o -1 0 0 380.67 355.16 23.13 o 1 0 0 447.62 495.10 31.59 o 2 0 0 3210.15 2983.98 151.60 o 3 0 0 198.61 210.59 11.41 o 4 0 0 5961.79 5989.75 304.87 o 5 0 0 5373.18 5657.43 354.71 o 6 0 0 2937.39 3209.68 193.55 o 7 0 0 1224.41 1515.78 96.76 o 8 0 0 841.54 961.18 62.17 o 9 0 0 4.56 10.05 10.84 o 10 0 0 745.52 841.95 56.20 o 11 0 0 8.44 22.97 15.67 o 1 1 0 5817.87 5563.67 251.74 o 2 1 0 862.92 923.48 36.57 o 3 1 0 2915.76 2944.53 114.54 o 4 1 0 1587.57 1635.84 64.98 o 5 1 0 1547.99 1526.34 60.85 o 6 1 0 2455.82 2691.74 120.63 o 7 1 0 532.99 569.57 36.88 o 8 1 0 245.95 239.28 13.16 o 9 1 0 120.26 124.52 10.99 o 10 1 0 238.35 295.76 16.87 o 11 1 0 81.87 86.11 13.87 o 0 2 0 232.23 243.84 14.88 o 1 2 0 1245.30 1282.73 46.46 o 2 2 0 24611.34 25940.84 1033.15 o 3 2 0 883.36 909.01 40.84 o 4 2 0 352.59 344.57 14.20 o 5 2 0 126.05 143.37 6.54 o 6 2 0 173.71 158.67 7.91 o 7 2 0 140.67 150.83 9.69 o 8 2 0 40.42 52.54 16.78 o 9 2 0 226.84 205.06 14.84 o 10 2 0 121.05 136.88 14.94 o 11 2 0 90.44 90.89 14.52 o 1 3 0 329.94 403.67 14.64 o 2 3 0 1030.98 1159.03 46.39 o 3 3 0 6596.91 6558.56 261.46 o 4 3 0 457.81 530.89 24.54 o 5 3 0 1099.00 1162.55 46.90 o 6 3 0 393.41 426.00 23.08 o 7 3 0 241.59 211.17 13.94 o 8 3 0 408.20 440.75 25.59 o 9 3 0 226.41 204.41 15.50 o 10 3 0 92.91 88.92 16.12 o 0 4 0 226.86 269.79 33.26 o 1 4 0 475.53 433.89 15.95 o 2 4 0 4449.43 4195.51 151.41 o 3 4 0 1171.54 1093.60 43.76 o 4 4 0 758.25 604.46 27.74 o 5 4 0 1181.95 1263.90 57.18 o 6 4 0 765.56 805.22 36.84 o 7 4 0 399.78 398.73 19.53 o 8 4 0 136.42 167.77 15.01 o 9 4 0 523.72 506.30 29.79 o 10 4 0 381.89 431.65 27.10 o 1 5 0 319.01 315.75 14.80 o 2 5 0 875.11 1049.59 38.03 o 3 5 0 3148.95 3347.89 120.60 o 4 5 0 5953.78 6544.88 261.12 o 5 5 0 162.02 153.59 13.54 o 6 5 0 585.21 622.76 29.24 o 7 5 0 79.87 72.61 9.16 o 8 5 0 689.87 847.57 46.44 o 9 5 0 154.98 159.11 14.62 o 10 5 0 99.82 97.86 13.89 o 0 6 0 304.05 292.50 22.32 o 1 6 0 1467.47 1619.40 63.06 o 2 6 0 2069.16 2141.24 77.60 o 3 6 0 387.66 448.47 16.47 o 4 6 0 1568.80 1651.79 60.00 o 5 6 0 227.69 276.56 12.51 o 6 6 0 30.03 28.52 6.52 o 7 6 0 142.31 125.41 11.67 o 8 6 0 297.56 280.27 21.95 o 9 6 0 139.80 141.60 21.19 o 10 6 0 46.82 71.02 18.83 o 1 7 0 1191.13 1102.66 47.42 o 2 7 0 332.29 412.60 16.83 o 3 7 0 1110.68 1078.62 42.53 o 4 7 0 136.19 149.02 8.38 o 5 7 0 399.55 379.41 18.13 o 6 7 0 159.40 156.23 16.65 o 7 7 0 448.37 419.64 24.00 o 8 7 0 37.88 37.37 13.02 o 9 7 0 122.01 157.16 36.64 o 0 8 0 8404.92 8034.21 482.63 o 1 8 0 766.96 743.78 32.36 o 2 8 0 1547.21 1508.88 64.50 o 3 8 0 404.36 459.19 20.79 o 4 8 0 422.44 414.60 19.16 o 5 8 0 961.63 986.13 44.12 o 6 8 0 454.15 448.45 21.31 o 7 8 0 321.29 304.62 16.37 o 8 8 0 114.38 116.60 10.78 o 9 8 0 28.86 39.00 16.38 o 1 9 0 2161.26 2203.59 93.73 o 2 9 0 145.52 157.26 10.96 o 3 9 0 317.91 337.91 19.68 o 4 9 0 394.73 420.57 21.14 o 5 9 0 387.27 369.24 20.52 o 6 9 0 362.40 337.37 24.28 o 7 9 0 20.84 15.28 9.77 o 8 9 0 118.86 114.66 15.83 o 0 10 0 4244.06 4036.80 243.14 o 1 10 0 107.27 119.53 8.44 o 2 10 0 1267.14 1258.08 54.20 o 3 10 0 54.99 56.91 7.07 o 4 10 0 510.28 556.08 25.38 o 5 10 0 235.55 213.81 14.39 o 6 10 0 251.02 257.80 16.66 o 7 10 0 220.06 164.40 13.88 o 1 11 0 1013.15 998.09 43.62 o 2 11 0 68.24 85.69 12.28 o 3 11 0 732.47 737.43 33.03 o 4 11 0 113.87 88.26 14.77 o 5 11 0 318.16 368.71 31.06 o 6 11 0 40.27 24.50 10.74 o 0 12 0 217.39 187.39 16.79 o 1 12 0 3.43 12.52 7.66 o 2 12 0 158.83 181.62 25.35 o 3 12 0 39.77 28.65 8.36 o 4 12 0 26.01 18.44 10.04 o 5 12 0 40.05 29.30 13.30 o 1 13 0 215.63 231.28 13.95 o 2 13 0 11.11 8.35 9.00 o 3 13 0 207.39 223.48 14.15 o -11 1 1 36.48 51.42 13.14 o -10 1 1 159.86 170.05 12.37 o -9 1 1 25.00 17.57 7.61 o -8 1 1 500.92 584.16 40.57 o -7 1 1 687.09 725.92 33.07 o -6 1 1 1937.54 2134.83 77.06 o -5 1 1 2076.86 2002.50 72.22 o -4 1 1 46.11 44.36 4.43 o -3 1 1 65.39 88.91 5.84 o -2 1 1 1317.41 1283.62 51.02 o -1 1 1 5584.42 5140.38 206.37 o 0 1 1 4.60 16.15 1.04 o 1 1 1 17309.15 17151.76 772.68 o 2 1 1 453.11 476.85 19.16 o 3 1 1 321.25 365.89 13.51 o 4 1 1 1061.74 1062.70 38.52 o 5 1 1 2738.88 2797.53 101.14 o 6 1 1 1068.98 1233.34 55.72 o 7 1 1 983.77 1042.82 47.45 o 8 1 1 222.72 280.93 15.04 o 9 1 1 304.25 250.28 14.48 o 10 1 1 111.64 89.33 10.98 o 11 1 1 170.15 169.00 14.12 o -11 2 1 78.21 65.47 13.62 o -10 2 1 147.35 185.05 38.95 o -9 2 1 361.49 348.19 21.45 o -8 2 1 458.10 338.00 23.34 o -7 2 1 1478.58 1617.78 72.88 o -6 2 1 2543.41 2697.96 97.50 o -5 2 1 56.75 46.63 5.03 o -4 2 1 2640.21 2438.82 109.93 o -3 2 1 2757.22 2418.45 108.11 o -2 2 1 90842.45 93969.30 3748.35 o -1 2 1 1302.59 1313.38 47.66 o 0 2 1 8999.53 8344.82 353.60 o 1 2 1 1549.78 1579.67 63.42 o 2 2 1 1002.56 825.83 33.18 o 3 2 1 4293.24 4755.18 214.03 o 4 2 1 3219.31 3208.33 115.65 o 5 2 1 1989.40 2126.11 84.53 o 6 2 1 1589.12 1652.20 74.90 o 7 2 1 546.90 579.69 27.04 o 8 2 1 1039.29 1139.59 51.95 o 9 2 1 424.11 409.44 24.21 o 10 2 1 346.93 358.54 23.30 o -11 3 1 84.07 82.05 14.80 o -10 3 1 159.58 170.55 16.62 o -9 3 1 95.08 88.01 11.22 o -8 3 1 502.46 505.61 46.87 o -7 3 1 264.99 303.46 15.58 o -6 3 1 1105.63 1201.84 54.65 o -5 3 1 1194.15 1262.33 57.23 o -4 3 1 1507.72 1474.33 66.06 o -3 3 1 5193.57 4988.56 224.17 o -2 3 1 1.38 14.37 5.24 o -1 3 1 284.03 312.02 11.61 o 0 3 1 1020.97 970.50 41.36 o 1 3 1 7492.66 7597.37 274.01 o 2 3 1 8695.17 8691.73 346.22 o 3 3 1 3454.83 3364.62 134.43 o 4 3 1 4489.00 4701.23 211.09 o 5 3 1 1374.24 1367.16 61.85 o 6 3 1 897.73 1018.64 46.61 o 7 3 1 72.86 99.40 9.52 o 8 3 1 336.09 346.86 31.46 o 9 3 1 162.71 207.92 39.55 o 10 3 1 152.07 171.18 15.87 o -10 4 1 81.88 96.22 13.31 o -9 4 1 32.36 37.80 10.29 o -8 4 1 27.81 38.05 9.88 o -7 4 1 442.92 463.96 22.36 o -6 4 1 362.90 395.99 32.46 o -5 4 1 389.59 409.22 42.52 o -4 4 1 4697.07 4657.37 209.90 o -3 4 1 5855.45 6447.41 231.68 o -2 4 1 269.47 282.63 10.31 o -1 4 1 552.46 536.62 19.75 o 0 4 1 22.83 27.31 4.79 o 1 4 1 161.36 189.90 8.03 o 2 4 1 489.53 459.76 16.68 o 3 4 1 3112.86 3018.98 120.66 o 4 4 1 151.07 166.70 9.02 o 5 4 1 300.04 330.14 18.52 o 6 4 1 48.97 59.22 6.36 o 7 4 1 1071.59 1212.29 64.79 o 8 4 1 223.23 219.41 15.39 o 9 4 1 170.39 152.21 13.78 o 10 4 1 10.20 19.99 12.29 o -10 5 1 26.88 25.07 12.21 o -9 5 1 397.41 344.04 22.06 o -8 5 1 99.61 101.47 12.34 o -7 5 1 351.33 320.73 32.22 o -6 5 1 7.93 3.26 6.31 o -5 5 1 1337.75 1300.64 58.77 o -4 5 1 342.78 374.63 14.17 o -3 5 1 1592.96 1475.48 53.64 o -2 5 1 735.15 853.37 31.05 o -1 5 1 292.41 280.18 12.67 o 0 5 1 122.53 147.19 7.36 o 1 5 1 1197.31 1180.02 46.39 o 2 5 1 525.14 558.56 20.79 o 3 5 1 4734.75 4689.07 169.25 o 4 5 1 1136.21 1239.25 50.06 o 5 5 1 379.78 450.44 21.55 o 6 5 1 316.31 314.17 27.68 o 7 5 1 199.40 197.79 14.54 o 8 5 1 48.88 40.23 12.41 o 9 5 1 376.23 344.82 22.39 o 10 5 1 1.44 12.76 12.95 o -10 6 1 103.70 109.82 17.40 o -9 6 1 125.33 129.70 14.42 o -8 6 1 342.29 273.21 15.26 o -7 6 1 701.04 737.59 34.48 o -6 6 1 139.05 156.97 8.69 o -5 6 1 1614.93 1642.69 65.80 o -4 6 1 1614.33 1661.41 59.88 o -3 6 1 3550.74 3784.90 136.77 o -2 6 1 5139.26 5171.52 187.49 o -1 6 1 1253.69 1251.37 49.75 o 0 6 1 1229.65 1135.98 48.60 o 1 6 1 196.32 237.07 10.18 o 2 6 1 1514.61 1401.71 50.61 o 3 6 1 2324.32 2373.31 86.03 o 4 6 1 1484.48 1509.31 54.42 o 5 6 1 1255.97 1259.71 57.66 o 6 6 1 9.58 7.88 7.30 o -3 0 2 78.51 87.43 7.09 o -5 0 4 1.63 3.79 5.58 o -7 0 6 16.34 6.99 7.37 o -9 0 8 31.05 46.52 11.49 o -11 0 10 130.20 88.93 27.71 o 7 6 1 437.20 499.22 40.51 o 8 6 1 525.76 595.35 40.98 o 9 6 1 295.86 311.86 57.55 o -9 7 1 5.65 0.00 14.27 o -8 7 1 359.95 346.91 43.80 o -7 7 1 218.25 156.21 14.15 o -6 7 1 1866.89 2015.22 103.28 o -5 7 1 564.00 601.90 24.35 o -4 7 1 391.05 369.82 15.53 o -3 7 1 2478.85 2581.09 93.57 o -2 7 1 3.51 5.19 4.06 o -1 7 1 1376.29 1354.15 57.90 o 0 7 1 598.11 643.15 25.37 o 1 7 1 1263.78 1178.48 45.94 o 2 7 1 2014.23 2023.51 78.95 o 3 7 1 219.73 226.95 13.10 o 4 7 1 893.37 946.64 37.32 o 5 7 1 46.99 44.07 12.43 o 6 7 1 715.25 737.45 33.50 o 7 7 1 130.34 110.96 11.29 o 8 7 1 223.95 227.32 36.40 o 9 7 1 98.71 104.55 17.16 o -9 8 1 115.96 117.06 28.92 o -8 8 1 60.36 61.03 11.77 o -7 8 1 123.06 105.31 9.47 o -6 8 1 416.36 470.56 25.10 o -5 8 1 137.84 156.33 12.35 o -4 8 1 935.83 993.34 42.84 o -3 8 1 35.65 36.70 5.56 o -2 8 1 2610.73 2455.63 104.63 o -1 8 1 794.66 804.61 34.91 o 0 8 1 3633.81 3477.92 147.90 o 1 8 1 399.81 447.98 20.29 o 2 8 1 1214.86 1165.73 50.19 o 3 8 1 271.37 252.19 12.48 o 4 8 1 138.58 143.27 11.59 o 5 8 1 553.75 506.51 24.08 o 6 8 1 690.56 742.54 58.95 o 7 8 1 175.75 162.04 16.06 o 8 8 1 121.86 117.97 13.03 o -8 9 1 10.22 0.14 13.44 o -7 9 1 279.28 301.70 18.57 o -6 9 1 8.14 4.71 8.48 o -5 9 1 1376.32 1368.35 67.98 o -4 9 1 25.88 21.59 6.80 o -3 9 1 522.76 557.07 32.33 o -2 9 1 381.71 411.63 19.11 o -1 9 1 1838.13 1788.52 76.55 o 0 9 1 77.42 74.44 6.48 o 1 9 1 1722.73 1595.06 68.41 o 2 9 1 5.47 0.97 5.37 o 3 9 1 143.62 155.69 9.34 o 4 9 1 31.77 25.38 12.81 o 5 9 1 1145.08 1158.71 57.82 o 6 9 1 38.20 39.12 13.11 o 7 9 1 317.59 323.68 28.99 o 8 9 1 29.67 4.17 13.14 o -7 10 1 88.59 71.74 14.54 o -6 10 1 83.99 116.50 19.11 o -5 10 1 44.87 44.21 9.10 o -4 10 1 370.81 423.32 20.18 o -3 10 1 6.52 8.26 6.47 o -2 10 1 1309.92 1186.97 51.00 o -1 10 1 97.73 108.80 9.02 o 0 10 1 1307.53 1256.59 54.30 o 1 10 1 262.15 284.26 14.21 o 2 10 1 215.62 255.64 13.36 o 3 10 1 390.33 346.34 16.89 o 4 10 1 161.32 175.52 12.40 o 5 10 1 325.10 266.79 16.70 o 6 10 1 173.34 147.78 12.79 o 7 10 1 20.06 11.22 10.88 o -6 11 1 173.44 127.41 12.72 o -5 11 1 125.15 102.20 11.27 o -4 11 1 55.25 41.45 12.86 o -3 11 1 148.77 152.65 10.32 o -2 11 1 113.41 105.18 13.80 o -1 11 1 1175.55 1131.00 49.24 o 0 11 1 28.92 16.77 8.13 o 1 11 1 504.83 514.29 26.27 o 2 11 1 237.55 235.95 13.00 o 3 11 1 521.35 525.11 41.64 o 4 11 1 194.77 193.17 13.90 o 5 11 1 74.46 71.86 11.22 o 6 11 1 395.43 333.24 20.60 o -5 12 1 163.10 149.12 13.73 o -4 12 1 319.72 374.48 22.00 o -3 12 1 135.63 141.78 10.80 o -2 12 1 644.74 704.84 32.01 o -1 12 1 3.83 0.82 7.46 o 0 12 1 770.03 824.49 36.77 o 1 12 1 52.00 40.14 8.07 o 2 12 1 651.94 715.20 32.32 o 3 12 1 80.12 55.83 8.65 o 4 12 1 180.89 169.12 18.45 o 5 12 1 198.05 165.29 18.19 o -4 13 1 50.25 37.79 11.57 o -3 13 1 279.05 300.63 16.90 o -2 13 1 7.40 8.55 8.90 o -1 13 1 223.71 215.02 20.82 o 0 13 1 73.30 71.09 9.41 o 1 13 1 287.58 350.07 21.96 o 2 13 1 161.89 151.67 17.17 o 3 13 1 160.33 135.49 17.35 o -11 0 2 180.85 145.61 28.77 o -10 0 2 82.01 75.93 13.60 o -9 0 2 621.35 800.65 80.53 o -8 0 2 792.79 913.16 59.17 o -7 0 2 20.80 19.73 6.00 o -6 0 2 1311.73 1264.37 64.56 o -5 0 2 539.25 521.14 27.14 o -4 0 2 2088.34 1999.65 102.03 o -3 0 2 92.32 99.50 8.82 o -2 0 2 3256.68 3088.85 157.81 o -1 0 2 1778.68 1844.12 118.36 o 0 0 2 131.75 183.84 16.03 o 1 0 2 9068.25 10085.98 638.24 o 2 0 2 3231.33 3101.09 196.46 o 3 0 2 657.38 667.77 34.41 o 4 0 2 2290.33 2245.36 115.34 o 5 0 2 5722.34 6474.27 408.91 o 6 0 2 3546.56 3734.80 236.61 o 7 0 2 1818.38 2040.52 129.92 o 8 0 2 804.40 956.39 62.19 o 9 0 2 787.69 873.65 87.58 o 10 0 2 139.48 125.03 16.69 o -11 1 2 66.27 56.31 18.74 o -10 1 2 179.29 194.78 15.46 o -9 1 2 147.42 153.01 10.64 o -8 1 2 661.43 732.49 34.37 o -7 1 2 389.45 449.91 18.87 o -6 1 2 643.40 670.28 26.49 o -5 1 2 1493.14 1457.83 52.59 o -4 1 2 918.35 839.71 30.41 o -3 1 2 73.75 100.90 7.00 o -2 1 2 778.64 763.89 34.55 o -1 1 2 18169.19 17713.33 796.76 o 0 1 2 6238.10 5807.99 285.48 o 1 1 2 10702.70 10889.64 490.92 o 2 1 2 1555.18 1659.23 65.96 o 3 1 2 5334.80 5402.44 214.06 o 4 1 2 2666.27 2833.12 112.25 o 5 1 2 1579.81 1685.21 67.18 o 6 1 2 2074.01 2309.85 103.66 o 7 1 2 739.17 789.74 36.21 o 8 1 2 683.96 788.90 36.64 o 9 1 2 210.83 248.75 14.73 o 10 1 2 246.67 229.62 18.73 o -11 2 2 60.92 47.49 18.69 o -10 2 2 6.87 0.26 10.80 o -9 2 2 149.42 154.62 23.86 o -8 2 2 261.69 267.45 18.17 o -7 2 2 92.87 84.16 7.67 o -6 2 2 307.74 330.55 12.84 o -5 2 2 2981.68 3102.58 123.73 o -4 2 2 452.72 441.94 20.48 o -3 2 2 3059.34 2933.58 132.23 o -2 2 2 25836.14 27826.47 1102.88 o -1 2 2 1612.91 1606.13 58.27 o 0 2 2 29.69 32.17 2.61 o 1 2 2 3317.61 3203.63 128.30 o 2 2 2 7549.10 8286.32 330.36 o 3 2 2 2327.35 2222.71 100.30 o 4 2 2 718.10 772.60 31.05 o 5 2 2 704.21 795.96 32.14 o 6 2 2 14.00 22.16 10.05 o 7 2 2 647.32 740.85 34.23 o 8 2 2 604.09 727.02 33.87 o 9 2 2 251.81 273.02 18.71 o 10 2 2 31.49 32.32 12.37 o 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