#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205722.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_2205722_Fobs loop_ _publ_author_name 'Li, Jing-Tang' 'Tao, Jun' 'Huang, Rong-Bin' 'Zhang, Lan-Sun' _publ_section_title ; Poly[\m~4~-5-(3-carboxylatophenyl)-1H-tetrazolato-zinc(II)] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m984 _journal_page_last m985 _journal_volume 61 _journal_year 2005 _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 97.880 _cell_angle_gamma 90.000 _cell_length_a 4.9026 _cell_length_b 17.0331 _cell_length_c 10.4790 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hb6181Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.84 _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 1 0 0 689.36 652.09 28.30 o 2 0 0 3466.43 3563.91 89.87 o 3 0 0 1110.90 984.46 37.56 o 4 0 0 295.35 267.07 23.08 o 5 0 0 2068.00 1999.96 71.05 o 1 1 0 20689.44 23246.94 419.19 o 2 1 0 10099.70 10770.58 201.11 o 3 1 0 2163.38 2139.38 45.03 o 4 1 0 988.37 964.01 29.25 o 5 1 0 21.69 28.39 18.12 o 0 2 0 4430.46 5229.95 116.99 o 1 2 0 4827.58 5294.48 85.73 o 2 2 0 1464.46 1646.68 38.28 o 3 2 0 2244.82 2303.26 62.14 o 4 2 0 14.53 23.75 7.59 o 5 2 0 199.56 285.51 29.14 o 6 2 0 39.27 81.96 29.71 o 1 3 0 2833.35 3247.55 49.17 o 2 3 0 30.14 40.43 6.95 o 3 3 0 435.71 443.12 16.97 o 4 3 0 4.56 -3.14 7.32 o 5 3 0 16.96 17.66 28.23 o 6 3 0 4.05 67.22 29.35 o 0 4 0 5641.94 6178.80 183.91 o 1 4 0 72.45 90.54 5.45 o 2 4 0 905.28 822.52 19.83 o 3 4 0 154.57 164.08 11.66 o 4 4 0 76.50 70.27 10.69 o 5 4 0 312.50 373.42 34.18 o 6 4 0 0.55 0.99 24.02 o 1 5 0 5498.36 5654.69 93.14 o 2 5 0 2139.70 2052.72 35.76 o 3 5 0 1124.83 1000.22 43.07 o 4 5 0 332.30 284.98 19.87 o 5 5 0 19.24 50.87 18.77 o 6 5 0 500.30 498.93 55.93 o 0 6 0 7840.92 8541.93 219.97 o 1 6 0 40.38 82.52 6.97 o 2 6 0 540.08 533.40 14.61 o 3 6 0 1994.99 1877.08 41.37 o 4 6 0 5.82 3.43 12.70 o 5 6 0 882.52 965.22 69.79 o 6 6 0 34.70 83.67 21.29 o 1 7 0 3946.22 4396.57 75.85 o 2 7 0 150.80 143.02 13.82 o 3 7 0 60.63 39.60 10.55 o 4 7 0 236.46 249.30 26.58 o 5 7 0 70.61 111.93 30.70 o 0 8 0 977.44 1045.97 56.41 o 1 8 0 2971.18 3255.56 59.56 o 2 8 0 19.24 24.79 6.65 o 3 8 0 32.20 42.70 12.10 o 4 8 0 543.51 558.15 36.34 o 5 8 0 4.18 38.04 20.93 o 1 9 0 878.59 819.11 22.48 o 2 9 0 152.48 137.22 18.19 o 3 9 0 271.19 255.22 25.61 o 4 9 0 13.22 20.09 15.89 o 5 9 0 99.48 113.44 24.46 o 0 10 0 3982.52 3789.05 98.51 o 1 10 0 367.47 336.38 15.39 o 2 10 0 1251.41 1157.78 35.97 o 3 10 0 871.77 847.18 42.42 o 4 10 0 268.53 295.45 31.27 o 5 10 0 366.43 379.44 36.81 o 1 11 0 3672.03 3566.54 95.14 o 2 11 0 274.55 246.33 18.73 o 3 11 0 553.88 534.24 36.58 o 4 11 0 1111.74 1029.03 103.81 o 5 11 0 2.41 22.19 23.54 o 0 12 0 3589.70 3346.59 105.81 o 1 12 0 100.83 113.08 12.10 o 2 12 0 1396.03 1240.40 40.11 o 3 12 0 311.59 301.60 30.39 o 4 12 0 199.02 214.83 54.07 o 5 12 0 162.68 199.56 30.05 o 1 13 0 432.95 374.46 28.83 o 2 13 0 9.13 6.46 14.05 o 3 13 0 92.68 95.70 22.26 o 4 13 0 4.45 5.22 24.92 o 5 13 0 11.09 56.59 31.06 o 0 14 0 1748.02 1608.15 56.31 o 1 14 0 255.35 225.81 20.50 o 2 14 0 189.90 244.14 27.86 o 3 14 0 5.19 24.12 18.55 o 4 14 0 43.19 79.77 22.43 o 1 15 0 3068.79 2935.38 74.00 o 2 15 0 282.71 355.50 58.65 o 3 15 0 270.66 364.44 54.60 o 4 15 0 214.50 283.93 35.13 o 0 16 0 3368.03 3013.77 134.37 o 1 16 0 73.79 74.43 15.19 o 2 16 0 1458.17 1418.75 61.43 o 3 16 0 1009.73 905.94 50.40 o 4 16 0 7.73 -5.15 17.09 o 1 17 0 2262.91 2100.62 99.19 o 2 17 0 752.92 713.61 42.55 o 3 17 0 247.15 232.27 39.32 o 0 18 0 1271.76 1354.75 84.23 o 1 18 0 180.98 213.73 30.90 o 2 18 0 307.75 294.88 33.44 o 3 18 0 297.06 329.79 36.68 o 1 19 0 21.91 87.09 30.27 o 2 19 0 12.77 35.13 29.68 o 3 19 0 27.52 43.99 28.36 o 0 20 0 25.02 55.01 31.72 o 1 20 0 66.46 85.97 30.63 o 2 20 0 70.32 101.11 34.58 o 1 21 0 499.59 529.69 64.62 o 0 22 0 1903.58 2086.72 119.96 o -6 1 1 9.47 45.60 24.87 o -5 1 1 143.60 183.58 24.81 o -4 1 1 418.49 428.79 29.19 o -3 1 1 394.58 315.95 17.37 o -2 1 1 2.24 4.63 5.19 o -1 1 1 343.64 332.03 11.99 o 0 1 1 5465.85 6279.17 99.78 o 1 1 1 49.82 42.28 3.42 o 2 1 1 4044.49 4149.12 65.03 o 3 1 1 0.92 8.27 5.48 o 4 1 1 1390.11 1357.19 36.20 o 5 1 1 137.98 138.44 17.95 o -6 2 1 53.86 103.51 32.38 o -5 2 1 1284.80 1263.51 46.12 o -4 2 1 1937.11 1861.26 54.83 o -3 2 1 1.40 6.24 7.42 o -2 2 1 2455.87 2444.90 52.46 o -1 2 1 161.07 184.30 8.60 o 0 2 1 5634.24 6837.20 145.83 o 1 2 1 17361.01 19474.28 305.71 o 2 2 1 415.54 440.12 14.11 o 3 2 1 5545.53 5561.97 88.43 o 4 2 1 120.65 129.05 13.33 o 5 2 1 437.84 434.26 28.00 o -6 3 1 335.18 407.99 52.87 o -5 3 1 438.68 437.49 27.23 o -4 3 1 800.68 754.24 36.42 o -3 3 1 5639.88 5683.73 114.97 o -2 3 1 9.99 14.95 5.00 o -1 3 1 3787.24 4070.92 67.84 o 0 3 1 1565.52 1860.34 37.60 o 1 3 1 12602.33 14466.66 228.98 o 2 3 1 13514.91 14325.33 229.55 o 3 3 1 80.26 94.84 10.26 o 4 3 1 1046.03 1042.57 31.34 o 5 3 1 267.68 341.17 32.20 o 6 3 1 191.03 255.91 41.03 o -6 4 1 27.57 32.87 27.80 o -5 4 1 355.98 403.68 47.44 o -4 4 1 457.41 443.07 36.13 o -3 4 1 188.56 225.88 16.01 o -2 4 1 5202.40 5524.83 93.24 o -1 4 1 563.66 645.51 31.38 o 0 4 1 3798.69 4353.40 71.65 o 1 4 1 3727.55 3819.65 65.75 o 2 4 1 1079.22 1181.85 26.68 o 3 4 1 3624.69 3668.51 68.90 o 4 4 1 495.90 382.05 76.29 o 5 4 1 341.61 425.01 35.86 o 6 4 1 132.10 162.96 39.71 o -6 5 1 0.81 12.44 24.48 o -5 5 1 284.99 256.08 42.28 o -4 5 1 642.53 615.72 26.86 o -3 5 1 418.63 393.92 16.99 o -2 5 1 183.97 194.88 9.90 o -1 5 1 405.89 398.92 13.02 o 0 5 1 272.44 288.99 10.63 o 1 5 1 2734.71 3041.94 58.83 o 2 5 1 2611.10 2736.02 44.86 o 3 5 1 219.87 228.78 26.54 o 4 5 1 127.57 112.40 15.46 o 5 5 1 57.46 71.41 31.39 o 6 5 1 38.65 48.85 19.75 o -6 6 1 148.59 138.09 37.57 o -5 6 1 83.08 75.60 18.91 o -4 6 1 19.76 15.83 17.57 o -3 6 1 31.52 30.02 7.38 o -2 6 1 313.92 273.06 12.70 o -1 6 1 1127.55 1176.46 26.10 o 0 6 1 481.14 480.33 14.20 o 1 6 1 330.69 418.52 19.96 o 2 6 1 77.83 94.45 6.67 o 3 6 1 392.74 402.07 23.65 o 4 6 1 8.35 17.72 10.73 o 5 6 1 148.17 179.10 26.63 o -5 7 1 1572.19 1572.41 64.08 o -4 7 1 576.79 546.28 36.31 o -3 7 1 2589.79 2553.22 46.52 o -2 7 1 592.77 694.06 20.53 o -1 7 1 1468.61 1269.04 30.00 o 0 7 1 354.71 307.21 12.14 o 1 7 1 3541.87 3558.33 62.47 o 2 7 1 3494.46 3463.67 56.32 o 3 7 1 359.81 443.28 61.13 o 4 7 1 149.36 175.92 17.87 o 5 7 1 36.21 -33.82 24.51 o -5 8 1 392.39 475.67 50.95 o -4 8 1 1620.96 1575.02 61.17 o -3 8 1 93.67 124.17 19.57 o -2 8 1 5289.92 5327.41 93.41 o -1 8 1 129.12 228.13 12.19 o 0 8 1 3017.99 2985.64 54.93 o 1 8 1 4700.86 4796.32 82.77 o 2 8 1 2056.26 2042.89 49.48 o 3 8 1 1469.55 1343.95 41.88 o 4 8 1 11.33 49.18 16.75 o 5 8 1 319.27 393.58 52.41 o -5 9 1 392.65 407.66 38.03 o -4 9 1 488.93 474.72 35.67 o -3 9 1 665.45 619.81 34.64 o -2 9 1 29.09 30.85 8.02 o -1 9 1 3475.00 3521.74 66.53 o 0 9 1 1358.43 1361.21 30.96 o 1 9 1 1065.21 1090.83 26.26 o 2 9 1 2155.28 1896.55 74.85 o 3 9 1 17.77 17.14 11.55 o 4 9 1 2018.06 1867.59 73.21 o 5 9 1 38.07 49.19 29.91 o -5 10 1 195.44 232.53 62.20 o -4 10 1 687.73 730.66 51.72 o -3 10 1 0.42 5.15 13.24 o -2 10 1 154.44 165.37 18.88 o -1 10 1 209.85 226.75 13.67 o 0 10 1 1415.19 1437.03 33.36 o 1 10 1 1339.21 1326.53 32.35 o 2 10 1 535.63 449.51 126.46 o 3 10 1 359.21 327.02 29.74 o 4 10 1 1.51 15.50 15.72 o 5 10 1 104.55 88.84 34.81 o -5 11 1 6.64 31.91 19.42 o -4 11 1 0.38 5.05 16.32 o -3 11 1 57.56 69.68 18.32 o -2 11 1 81.14 93.32 14.14 o -1 11 1 4.31 18.18 8.12 o 0 11 1 692.29 681.65 23.59 o 1 11 1 192.68 221.29 20.57 o 2 11 1 86.87 99.29 18.97 o 3 11 1 1.53 19.16 15.95 o 4 11 1 17.39 40.50 18.80 o 5 11 1 34.03 85.13 24.08 o -5 12 1 240.60 303.03 35.35 o -4 12 1 403.34 516.13 40.82 o -3 12 1 25.43 27.03 16.98 o -2 12 1 897.89 803.31 31.69 o -1 12 1 283.09 275.80 16.39 o 0 12 1 2367.34 2207.72 47.56 o 1 12 1 1281.96 1255.66 84.34 o 2 12 1 69.16 75.93 18.06 o 3 12 1 341.52 391.81 34.56 o 4 12 1 103.81 120.67 49.53 o 5 12 1 75.74 147.74 27.15 o -5 13 1 241.33 342.41 54.06 o -4 13 1 335.81 380.72 37.34 o -3 13 1 656.41 690.73 41.77 o -2 13 1 95.02 110.65 16.04 o -1 13 1 2181.14 2047.00 46.79 o 0 13 1 3309.32 3096.22 69.24 o 1 13 1 38.78 41.88 12.78 o 2 13 1 2790.11 2600.60 96.21 o 3 13 1 93.89 71.12 20.70 o 4 13 1 1200.37 1130.67 116.44 o 5 13 1 95.34 193.33 45.83 o -4 14 1 923.45 897.46 50.43 o -3 14 1 250.18 244.57 30.15 o -2 14 1 1966.12 1778.94 61.41 o -1 14 1 252.33 236.71 20.22 o 0 14 1 14.10 17.94 11.35 o 2 14 1 275.11 252.50 28.76 o 3 14 1 1370.47 1286.44 67.50 o 4 14 1 74.45 105.77 24.87 o -4 15 1 144.72 172.10 28.57 o -3 15 1 627.97 625.16 55.74 o -2 15 1 363.04 356.12 32.18 o -1 15 1 2321.37 2226.86 60.83 o 0 15 1 401.84 329.64 49.09 o 1 15 1 654.75 615.07 50.92 o 2 15 1 638.82 615.55 66.13 o 3 15 1 333.00 312.04 34.78 o 4 15 1 197.85 241.90 34.17 o -4 16 1 49.16 110.69 35.76 o -3 16 1 9.71 24.03 17.57 o -2 16 1 294.96 324.41 32.00 o -1 16 1 235.92 231.53 21.63 o 0 16 1 146.63 158.13 22.19 o 1 16 1 69.70 83.65 16.89 o 2 16 1 62.34 72.47 20.74 o 3 16 1 1.44 34.18 20.59 o 4 16 1 18.89 46.69 21.10 o -3 17 1 8.22 52.63 22.56 o -2 17 1 14.78 17.17 17.43 o -1 17 1 203.75 272.37 30.49 o 0 17 1 91.08 117.43 22.62 o 1 17 1 570.02 577.62 54.60 o 2 17 1 205.46 250.45 31.40 o 3 17 1 12.55 22.94 19.89 o -3 18 1 269.17 322.67 36.69 o -2 18 1 462.76 504.90 57.81 o -1 18 1 16.19 51.72 19.22 o 0 18 1 290.52 356.33 60.38 o 1 18 1 802.91 726.17 43.38 o 2 18 1 407.96 361.16 36.29 o 3 18 1 860.85 903.11 51.36 o -3 19 1 538.06 525.12 59.49 o -2 19 1 2.19 37.94 29.09 o -1 19 1 1239.04 1243.81 213.42 o 0 19 1 126.49 192.63 29.05 o 1 19 1 1015.79 1029.41 76.50 o 2 19 1 1039.11 946.60 52.25 o 3 19 1 0.45 15.92 27.21 o -2 20 1 637.90 683.90 71.60 o -1 20 1 76.19 133.85 33.46 o 0 20 1 806.79 827.31 48.28 o 1 20 1 1024.60 1086.46 81.20 o 2 20 1 308.86 328.87 37.03 o -1 21 1 104.55 132.89 34.61 o 0 21 1 170.19 201.49 39.29 o 1 21 1 57.72 -10.96 27.97 o 0 22 1 17.73 86.99 36.03 o -6 0 2 201.24 273.52 43.37 o -5 0 2 492.81 573.09 54.03 o -4 0 2 1901.46 1892.93 62.85 o -3 0 2 1998.99 1989.23 86.50 o -2 0 2 9207.34 10051.48 323.36 o -1 0 2 3547.09 3645.86 87.39 o 0 0 2 10502.36 12215.19 223.91 o 1 0 2 12872.56 15998.44 293.00 o 2 0 2 1879.50 2013.74 45.01 o 3 0 2 3346.19 3014.80 66.88 o 4 0 2 1713.50 1595.82 85.22 o 5 0 2 30.14 57.74 25.30 o -6 1 2 102.30 213.07 28.13 o -5 1 2 463.25 489.93 35.96 o -4 1 2 6.92 1.62 14.35 o -3 1 2 4070.16 3905.21 83.37 o -2 1 2 606.60 505.17 36.46 o -1 1 2 22.75 30.65 6.35 o 0 1 2 3448.77 4002.54 54.14 o 1 1 2 40.55 43.62 3.91 o 2 1 2 1494.00 1377.55 23.57 o 3 1 2 36.28 38.83 7.05 o 4 1 2 262.70 232.78 19.27 o 5 1 2 882.95 921.29 86.93 o -6 2 2 23.73 37.80 24.78 o -5 2 2 12.93 9.71 15.01 o -4 2 2 182.84 201.53 22.90 o -3 2 2 19.50 45.19 9.15 o -2 2 2 233.86 207.40 18.40 o -1 2 2 2284.73 2272.43 47.46 o 0 2 2 2578.58 2883.71 44.40 o 1 2 2 1151.69 1188.91 24.11 o 2 2 2 346.90 395.88 12.66 o 3 2 2 461.19 439.90 28.36 o 4 2 2 20.72 31.60 10.07 o 5 2 2 29.16 76.33 15.74 o 6 2 2 56.33 62.94 29.35 o -6 3 2 1.86 40.11 24.18 o -5 3 2 165.59 191.10 25.43 o -4 3 2 68.25 72.09 18.00 o -3 3 2 33.23 32.89 8.81 o -2 3 2 347.33 355.73 12.32 o -1 3 2 195.98 233.03 11.50 o 0 3 2 7852.43 9032.68 165.20 o 1 3 2 127.53 181.05 11.01 o 2 3 2 486.42 487.67 15.54 o 3 3 2 1.13 6.22 5.65 o 4 3 2 17.16 20.51 10.47 o 5 3 2 238.90 253.69 23.24 o 6 3 2 1.68 25.37 27.70 o -6 4 2 96.73 142.60 35.17 o -5 4 2 22.79 10.23 22.70 o -4 4 2 1181.31 1044.84 64.82 o -3 4 2 885.01 852.61 45.56 o -2 4 2 3803.79 3840.80 67.69 o -1 4 2 1669.79 1656.82 37.75 o 0 4 2 1874.07 2120.02 44.40 o 1 4 2 3031.63 3168.45 67.01 o 2 4 2 987.13 998.37 24.06 o 3 4 2 1992.66 1930.69 47.70 o 4 4 2 863.43 822.54 33.63 o 5 4 2 27.25 44.14 14.31 o 6 4 2 177.12 219.62 42.77 o -6 5 2 27.88 33.53 27.74 o -5 5 2 661.12 650.39 70.08 o -4 5 2 0.08 -5.70 12.03 o -3 5 2 6714.68 6646.88 161.10 o -2 5 2 3869.72 4140.82 84.81 o -1 5 2 689.73 669.50 20.83 o 0 5 2 4942.93 5686.00 108.46 o 1 5 2 1629.92 1727.97 34.49 o 2 5 2 9021.40 9528.90 156.99 o 3 5 2 1858.76 1736.28 47.64 o 4 5 2 273.84 277.65 22.05 o 5 5 2 956.15 970.77 50.06 o -6 6 2 168.78 167.83 39.48 o -5 6 2 1.42 3.01 14.89 o -4 6 2 954.15 849.47 59.45 o -3 6 2 826.19 798.85 27.93 o -2 6 2 3141.52 3156.11 84.24 o -1 6 2 13894.92 15369.01 281.21 o 0 6 2 2469.81 2822.58 50.92 o 1 6 2 5794.64 6088.93 126.95 o 2 6 2 1216.14 1196.81 35.62 o 3 6 2 5153.10 4871.32 106.25 o 4 6 2 1105.52 1015.27 37.36 o 5 6 2 369.17 400.12 52.36 o -5 7 2 4.12 5.86 16.11 o -4 7 2 275.03 259.60 27.01 o -3 7 2 2054.94 1918.77 49.05 o -2 7 2 1775.04 1866.79 45.86 o -1 7 2 2728.81 2997.91 56.02 o 0 7 2 1192.51 1242.36 27.32 o 1 7 2 4.09 7.94 6.08 o 2 7 2 2038.63 2015.44 51.83 o 3 7 2 650.01 552.77 32.96 o 4 7 2 729.53 727.22 31.95 o 5 7 2 540.00 534.51 78.75 o -5 8 2 12.48 16.46 16.27 o -4 8 2 463.22 465.51 51.89 o -3 8 2 425.99 407.83 23.78 o -2 8 2 8.68 7.70 6.97 o -1 8 2 33.65 30.77 7.12 o 0 8 2 60.20 82.16 8.20 o 1 8 2 111.85 133.90 11.58 o 2 8 2 1084.69 1128.25 50.27 o 3 8 2 7.30 22.47 11.80 o 4 8 2 88.78 83.03 16.11 o 5 8 2 64.41 82.65 21.37 o -5 9 2 39.11 111.58 22.61 o -4 9 2 288.26 318.65 35.91 o -3 9 2 1243.41 1191.24 33.02 o -2 9 2 723.25 753.93 23.67 o -1 9 2 37.99 43.49 9.64 o 0 9 2 912.87 917.30 24.18 o 1 9 2 68.85 52.68 9.71 o 2 9 2 669.01 635.97 46.42 o 3 9 2 627.02 591.27 42.13 o 4 9 2 1.93 8.07 12.50 o 5 9 2 186.94 181.26 40.14 o -5 10 2 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