#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180990 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207066.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_2207066_Fobs loop_ _publ_author_name 'An, Zhe' 'Sun, Hao' 'Wang, Rong-Shun' _publ_section_title ; catena-Poly[bis[bis(1H-benzotriazole)zinc(II)]-\m~4~-benzene-1,2,4,5-tetracarboxylato], a one-dimensional coordination polymer with double chains ; _journal_coeditor_code SG6032 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2157 _journal_page_last m2159 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.776 _cell_angle_gamma 90.000 _cell_length_a 7.7961 _cell_length_b 19.3464 _cell_length_c 10.7323 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file sg6032Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' www in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1245.97 1424.15 27.50 o 4 0 0 226.57 307.71 32.10 o 6 0 0 957.01 993.80 22.37 o 8 0 0 1703.55 1548.33 35.01 o 2 1 0 9254.99 9389.90 92.36 o 3 1 0 22.23 9.75 5.90 o 4 1 0 8813.85 8489.83 101.87 o 5 1 0 422.10 476.37 11.75 o 6 1 0 2222.08 2258.81 31.30 o 7 1 0 659.06 667.45 22.57 o 8 1 0 16.72 14.78 7.40 o 9 1 0 143.59 206.39 21.22 o 1 2 0 59.20 73.69 3.49 o 2 2 0 8470.05 8835.34 99.86 o 3 2 0 9200.53 9397.32 98.06 o 4 2 0 429.86 510.93 12.33 o 5 2 0 4029.40 3767.05 45.16 o 6 2 0 613.81 587.96 16.36 o 7 2 0 1775.27 1714.49 29.05 o 8 2 0 423.72 409.05 17.41 o 9 2 0 0.58 -3.96 10.89 o 1 3 0 14963.19 15829.24 230.81 o 2 3 0 35914.46 37934.79 596.72 o 3 3 0 38.65 19.98 3.70 o 4 3 0 643.00 716.45 20.16 o 5 3 0 32.45 30.39 5.29 o 6 3 0 4.05 5.91 6.00 o 7 3 0 1098.76 1074.16 20.13 o 8 3 0 30.86 22.74 9.30 o 9 3 0 1401.55 1296.21 35.12 o 0 4 0 20535.48 21797.17 527.12 o 1 4 0 1200.21 1253.05 34.94 o 2 4 0 9389.63 10252.83 134.22 o 3 4 0 7550.80 7793.32 80.10 o 4 4 0 475.03 521.95 12.31 o 5 4 0 5188.02 5196.25 127.23 o 6 4 0 1.62 1.51 5.20 o 7 4 0 440.15 442.47 13.33 o 8 4 0 100.88 94.83 8.76 o 9 4 0 6.18 17.86 11.09 o 1 5 0 2063.38 1996.84 35.92 o 2 5 0 914.34 900.97 13.31 o 3 5 0 2799.70 2775.41 32.80 o 4 5 0 403.15 390.63 16.60 o 5 5 0 360.72 331.00 17.00 o 6 5 0 1297.39 1197.76 43.16 o 7 5 0 79.23 96.12 8.09 o 8 5 0 36.74 54.57 14.20 o 9 5 0 317.56 351.38 39.37 o 0 6 0 822.94 835.02 29.34 o 1 6 0 17.12 16.56 7.81 o 2 6 0 1664.26 1545.52 22.51 o 3 6 0 16.22 16.48 4.08 o 4 6 0 1229.66 1260.99 26.38 o 5 6 0 473.44 502.24 21.35 o 6 6 0 85.93 100.65 8.19 o 7 6 0 72.33 56.76 21.41 o 8 6 0 1942.66 1890.10 117.80 o 9 6 0 0.04 16.63 19.95 o 1 7 0 273.45 277.03 20.08 o 2 7 0 6316.88 6646.78 80.48 o 3 7 0 26.35 53.01 11.93 o 4 7 0 212.53 192.42 8.84 o 5 7 0 134.01 120.85 10.05 o 6 7 0 250.18 307.35 50.85 o 7 7 0 12.44 60.07 28.13 o 8 7 0 275.53 228.55 31.25 o 9 7 0 57.84 56.46 25.01 o 0 8 0 6368.59 6871.93 167.89 o 1 8 0 72.57 57.47 9.90 o 2 8 0 214.91 197.18 19.43 o 3 8 0 3512.01 3750.10 37.93 o 4 8 0 14.22 23.77 8.54 o 5 8 0 4876.86 4779.20 85.04 o 6 8 0 594.06 570.70 63.55 o 7 8 0 304.87 402.29 33.55 o 8 8 0 280.27 263.31 33.53 o 9 8 0 2.05 45.44 63.30 o 1 9 0 3773.73 3559.00 123.35 o 2 9 0 116.75 160.63 13.09 o 3 9 0 130.27 119.04 5.69 o 4 9 0 13.71 18.64 5.12 o 5 9 0 4.03 11.93 12.94 o 6 9 0 234.77 224.78 29.94 o 7 9 0 438.98 450.05 38.01 o 8 9 0 72.62 92.14 28.66 o 9 9 0 835.04 867.26 126.87 o 0 10 0 1634.22 1799.39 45.01 o 1 10 0 604.84 621.78 18.76 o 2 10 0 5195.50 5607.02 86.18 o 3 10 0 4886.39 4948.32 57.97 o 4 10 0 8.83 14.45 7.76 o 5 10 0 2749.94 2751.51 59.54 o 6 10 0 381.70 420.44 105.83 o 7 10 0 445.97 564.97 49.70 o 8 10 0 180.24 293.71 37.10 o 9 10 0 8.36 30.47 40.08 o 1 11 0 4452.62 4649.40 69.08 o 2 11 0 1199.84 1214.55 26.59 o 3 11 0 956.19 972.02 15.84 o 4 11 0 2046.57 2101.83 39.72 o 5 11 0 211.47 231.06 31.23 o 6 11 0 169.66 218.73 32.20 o 7 11 0 997.57 1069.59 66.54 o 8 11 0 169.82 255.14 38.14 o 0 12 0 25345.06 27372.67 788.65 o 1 12 0 1323.76 1390.20 44.94 o 2 12 0 413.88 339.46 32.60 o 3 12 0 346.58 373.20 15.05 o 4 12 0 803.06 717.97 30.84 o 5 12 0 22.11 22.85 11.04 o 6 12 0 280.56 335.02 37.44 o 7 12 0 45.23 72.07 30.15 o 8 12 0 862.61 863.90 76.99 o 1 13 0 25.22 34.98 11.33 o 2 13 0 3912.48 3852.28 89.50 o 3 13 0 46.66 39.71 10.27 o 4 13 0 3228.40 3227.87 67.49 o 5 13 0 149.80 137.70 30.41 o 6 13 0 1363.88 1499.46 134.90 o 7 13 0 18.92 31.85 28.86 o 8 13 0 229.05 192.77 72.07 o 0 14 0 6169.94 6139.83 141.56 o 1 14 0 279.01 306.93 24.24 o 2 14 0 2214.00 2271.54 67.65 o 3 14 0 668.81 679.46 23.41 o 4 14 0 3.16 0.83 10.09 o 5 14 0 615.70 511.08 55.91 o 6 14 0 474.75 635.65 85.93 o 7 14 0 292.78 373.51 70.96 o 8 14 0 44.11 28.95 56.80 o 1 15 0 1036.23 1061.63 39.97 o 2 15 0 1973.01 2074.28 42.28 o 3 15 0 931.12 982.67 35.46 o 4 15 0 251.82 254.53 17.95 o 5 15 0 142.50 143.10 43.51 o 6 15 0 265.77 309.44 41.33 o 7 15 0 568.32 522.43 52.74 o 0 16 0 1.70 6.46 33.46 o 1 16 0 650.44 651.39 22.20 o 2 16 0 339.01 391.87 41.53 o 3 16 0 649.29 662.59 23.48 o 4 16 0 638.20 596.94 12.91 o 5 16 0 1905.85 1974.43 99.49 o 6 16 0 44.43 65.53 32.37 o 7 16 0 870.28 1035.64 167.50 o 1 17 0 802.06 824.23 22.67 o 2 17 0 2.10 12.30 10.95 o 3 17 0 1981.45 1995.86 46.15 o 4 17 0 13.38 7.58 6.17 o 5 17 0 48.89 36.15 37.35 o 6 17 0 78.47 91.21 40.25 o 7 17 0 272.95 316.87 52.92 o 0 18 0 864.04 924.74 43.90 o 1 18 0 56.73 47.63 12.15 o 2 18 0 1451.66 1487.12 36.02 o 3 18 0 109.26 103.14 13.70 o 4 18 0 33.50 17.02 4.03 o 5 18 0 287.22 302.93 47.56 o 6 18 0 121.89 163.26 40.54 o 1 19 0 364.91 370.25 19.63 o 2 19 0 64.33 104.06 13.40 o 3 19 0 1.28 9.82 7.53 o 4 19 0 947.03 817.00 34.28 o 5 19 0 11.55 -30.43 30.43 o 6 19 0 506.54 582.29 76.11 o 0 20 0 13.01 -3.79 22.04 o 1 20 0 452.00 453.96 20.88 o 2 20 0 548.41 532.47 24.52 o 3 20 0 50.38 78.65 25.31 o 4 20 0 45.36 30.17 27.35 o 5 20 0 113.68 109.61 36.42 o 1 21 0 713.77 698.94 18.81 o 2 21 0 399.79 373.86 39.59 o 3 21 0 82.76 28.14 26.76 o 4 21 0 464.12 503.54 63.93 o 5 21 0 35.58 26.67 46.25 o 0 22 0 370.99 380.25 24.47 o 1 22 0 1.49 2.34 8.76 o 2 22 0 263.64 221.75 28.14 o 3 22 0 387.14 363.31 33.41 o 4 22 0 23.13 -3.76 30.18 o 1 23 0 354.26 419.31 29.90 o 2 23 0 0.63 -0.69 13.24 o 3 23 0 114.16 202.99 83.86 o 0 24 0 109.39 122.34 19.33 o 1 24 0 8.58 15.63 9.82 o 2 24 0 258.21 368.67 102.10 o -9 0 1 11.65 20.97 14.28 o -7 0 1 476.12 441.79 27.50 o -5 0 1 7332.63 7369.25 120.77 o -3 0 1 10913.84 11500.02 226.95 o 1 0 1 3691.70 3852.80 42.78 o 3 0 1 18715.19 19876.78 322.32 o 5 0 1 5004.27 4753.48 82.03 o 7 0 1 1932.81 1956.57 71.04 o 9 0 1 110.94 161.30 26.51 o -10 1 1 46.85 74.73 17.87 o -9 1 1 509.35 490.86 15.15 o -8 1 1 76.12 74.84 8.28 o -7 1 1 732.80 724.04 21.48 o -6 1 1 18.13 18.79 7.27 o -5 1 1 198.98 205.35 15.91 o -4 1 1 1181.27 1034.11 14.54 o -3 1 1 85.42 118.29 10.72 o -2 1 1 12313.29 12923.36 261.45 o -1 1 1 5630.66 5802.32 76.46 o 1 1 1 6489.39 6491.03 56.52 o 2 1 1 1000.57 943.29 11.78 o 3 1 1 2525.02 2410.98 25.14 o 4 1 1 1231.17 1274.69 16.67 o 5 1 1 739.75 750.47 16.52 o 6 1 1 84.34 125.13 17.14 o 7 1 1 690.52 685.99 26.12 o 8 1 1 111.34 105.49 9.37 o 9 1 1 107.35 96.48 13.74 o -10 2 1 663.50 624.01 30.40 o -9 2 1 0.66 5.05 7.57 o -8 2 1 1269.12 1219.46 19.45 o -7 2 1 92.83 104.85 9.29 o -6 2 1 774.26 800.95 14.37 o -5 2 1 532.74 495.94 20.35 o -4 2 1 17.14 24.99 6.55 o -3 2 1 96.43 107.94 8.10 o -2 2 1 11286.85 11841.40 184.09 o -1 2 1 5626.23 5782.11 95.96 o 1 2 1 14.23 22.07 4.49 o 2 2 1 1882.91 1834.50 19.47 o 3 2 1 4085.49 4265.33 48.23 o 4 2 1 2025.36 1936.47 23.39 o 5 2 1 2555.01 2601.59 32.70 o 6 2 1 54.96 50.80 8.49 o 7 2 1 261.59 265.79 13.73 o 8 2 1 957.06 928.44 20.03 o 9 2 1 124.50 136.38 35.48 o -9 3 1 2.84 13.84 10.18 o -8 3 1 0.86 7.32 7.98 o -7 3 1 410.70 436.72 15.47 o -6 3 1 1467.27 1401.01 21.84 o -5 3 1 331.76 348.74 10.04 o -4 3 1 6406.13 6570.65 87.63 o -3 3 1 1154.90 1186.75 16.31 o -2 3 1 13359.08 13211.79 502.92 o -1 3 1 528.98 528.49 9.40 o 0 3 1 5225.95 5541.59 197.69 o 1 3 1 3352.98 3479.89 38.92 o 2 3 1 66.91 126.12 11.13 o 3 3 1 688.37 722.09 13.43 o 4 3 1 2353.93 2337.49 21.88 o 5 3 1 1831.34 1876.85 33.08 o 6 3 1 2034.54 2027.12 28.52 o 7 3 1 104.38 127.93 13.21 o 8 3 1 319.67 342.51 17.46 o 9 3 1 60.17 97.19 23.75 o -9 4 1 142.83 161.19 19.20 o -8 4 1 1508.32 1382.41 21.55 o -7 4 1 61.86 59.82 7.43 o -6 4 1 898.12 811.79 15.06 o -5 4 1 2814.86 2829.24 50.73 o -4 4 1 9185.39 9968.84 182.17 o -3 4 1 1315.57 1212.71 17.06 o -2 4 1 66637.27 69211.56 1934.06 o -1 4 1 2985.75 2962.61 41.85 o 0 4 1 3603.90 3509.25 38.05 o 1 4 1 1448.32 1455.79 17.95 o 2 4 1 4506.80 4551.23 63.48 o 3 4 1 2390.03 2412.01 31.18 o 4 4 1 678.11 657.45 14.67 o 5 4 1 79.03 95.85 9.84 o 6 4 1 6.22 16.11 4.94 o 7 4 1 468.20 469.94 19.64 o 8 4 1 180.00 217.84 18.25 o 9 4 1 0.40 -10.45 10.45 o -9 5 1 1361.07 1288.35 33.02 o -8 5 1 0.99 1.17 5.24 o -7 5 1 624.12 595.20 20.61 o -6 5 1 976.62 925.72 21.99 o -5 5 1 2357.31 2288.35 27.37 o -4 5 1 4291.64 4227.44 60.49 o -3 5 1 63.62 62.61 7.11 o -2 5 1 324.29 305.06 12.73 o -1 5 1 4232.81 4292.12 53.07 o 0 5 1 828.54 833.38 17.80 o 1 5 1 2659.33 2427.66 36.02 o 2 5 1 64.93 53.01 8.58 o 3 5 1 2245.48 2117.04 37.95 o 4 5 1 838.21 892.70 24.48 o 5 5 1 276.31 301.87 34.65 o 6 5 1 579.26 583.53 15.76 o 7 5 1 736.34 736.93 46.44 o 8 5 1 457.82 490.52 33.86 o 9 5 1 31.31 52.49 43.44 o -9 6 1 57.28 55.55 20.93 o -8 6 1 50.54 71.88 15.75 o -7 6 1 592.97 543.75 25.35 o -6 6 1 1.23 6.46 5.39 o -5 6 1 6085.68 6031.76 84.34 o -4 6 1 88.03 98.62 10.50 o -3 6 1 8552.12 8834.46 138.62 o -2 6 1 955.79 982.75 28.66 o -1 6 1 4745.38 4712.42 59.12 o 0 6 1 107.23 130.22 8.64 o 1 6 1 39.67 81.98 10.38 o 2 6 1 1324.98 1199.25 67.41 o 3 6 1 319.07 258.68 16.36 o 4 6 1 347.77 401.14 14.43 o 5 6 1 5813.37 5792.98 97.22 o 6 6 1 227.27 204.24 15.13 o 7 6 1 1013.20 1089.53 55.72 o 8 6 1 14.96 10.17 23.55 o 9 6 1 108.58 106.66 35.14 o -9 7 1 805.59 768.11 51.84 o -8 7 1 144.46 113.97 22.39 o -7 7 1 1645.23 1463.05 82.53 o -6 7 1 1058.14 953.59 59.07 o -5 7 1 3870.76 3959.57 68.27 o -4 7 1 313.06 309.22 16.15 o -3 7 1 1034.66 1060.96 26.08 o -2 7 1 2.34 10.09 7.03 o -1 7 1 2111.58 2060.16 28.12 o 0 7 1 5257.25 5458.42 66.59 o 1 7 1 2623.23 2408.76 45.32 o 2 7 1 456.68 499.21 14.92 o 3 7 1 4966.90 4922.83 72.20 o 4 7 1 739.23 796.60 29.58 o 5 7 1 386.92 401.67 16.62 o 6 7 1 59.70 67.68 11.85 o 7 7 1 74.03 73.90 42.35 o 8 7 1 115.29 223.78 30.16 o 9 7 1 169.37 240.02 41.49 o -9 8 1 206.49 262.60 72.73 o -8 8 1 872.99 899.38 57.89 o -7 8 1 421.78 449.56 35.04 o -6 8 1 24.82 40.46 13.97 o -5 8 1 3595.70 3503.14 61.25 o -4 8 1 7434.23 7817.57 105.75 o -3 8 1 5051.76 5209.26 80.17 o -2 8 1 11968.02 13364.17 207.66 o -1 8 1 519.60 423.36 10.98 o 0 8 1 2382.64 2381.61 41.03 o 1 8 1 61.59 131.88 16.67 o 2 8 1 8971.66 9299.23 137.15 o 3 8 1 459.39 441.94 30.51 o 4 8 1 643.47 662.15 20.41 o 5 8 1 768.63 749.05 40.72 o 6 8 1 369.37 378.70 23.06 o 7 8 1 414.72 398.53 40.07 o 8 8 1 317.53 380.14 36.73 o 9 8 1 1.14 7.60 22.60 o -9 9 1 0.71 9.61 25.60 o -8 9 1 9.84 24.63 23.63 o -7 9 1 1656.09 1686.89 63.95 o -6 9 1 14.96 1.49 27.52 o -5 9 1 110.89 96.83 24.08 o -4 9 1 3851.28 3807.61 53.63 o -3 9 1 89.62 107.87 16.10 o -2 9 1 13949.04 14564.05 234.53 o -1 9 1 319.83 316.32 22.29 o 0 9 1 37.62 24.93 9.51 o 1 9 1 808.08 816.11 16.05 o 2 9 1 450.69 579.96 22.55 o 3 9 1 291.92 356.35 20.20 o 4 9 1 1344.15 1321.06 32.33 o 5 9 1 19.81 11.13 7.98 o 6 9 1 2201.10 2025.85 66.91 o 7 9 1 0.06 5.08 8.79 o 8 9 1 387.24 406.62 39.95 o 9 9 1 8.90 19.00 25.74 o -9 10 1 4.83 30.46 37.59 o -8 10 1 939.75 963.82 88.38 o -7 10 1 303.71 290.86 36.23 o -6 10 1 1537.00 1477.73 59.63 o -5 10 1 560.88 451.49 98.17 o -4 10 1 81.41 98.16 9.89 o -3 10 1 1.88 3.03 6.23 o -2 10 1 870.19 886.34 27.48 o -1 10 1 50.09 86.84 9.10 o 0 10 1 4469.89 4445.69 60.42 o 1 10 1 255.77 292.00 12.39 o 2 10 1 8847.90 9171.56 141.51 o 3 10 1 1081.46 984.29 32.31 o 4 10 1 873.64 852.10 26.10 o 5 10 1 890.16 810.83 21.08 o 6 10 1 33.12 31.27 13.25 o 7 10 1 2.26 10.97 16.59 o 8 10 1 300.67 371.45 67.93 o -9 11 1 135.64 136.46 33.60 o -8 11 1 34.26 35.62 27.63 o -7 11 1 23.46 28.67 29.35 o -6 11 1 168.91 180.18 31.34 o -5 11 1 259.79 169.66 82.60 o -4 11 1 3576.66 3802.11 53.94 o -3 11 1 82.16 80.08 9.56 o -2 11 1 4756.37 4837.27 76.65 o -1 11 1 700.83 730.61 15.53 o 0 11 1 111.53 104.83 15.73 o 1 11 1 1611.51 1572.76 24.91 o 2 11 1 913.65 931.65 27.44 o 3 11 1 1340.76 1319.60 43.70 o 4 11 1 364.82 398.90 19.48 o 5 11 1 89.55 85.48 15.50 o 6 11 1 1103.30 1103.09 31.18 o 7 11 1 39.75 47.52 27.92 o 8 11 1 245.06 289.87 40.46 o -8 12 1 6.25 29.44 27.97 o -7 12 1 421.18 407.94 42.52 o -6 12 1 1731.71 1687.88 101.16 o -5 12 1 267.51 214.88 38.65 o -4 12 1 142.13 150.92 11.91 o -3 12 1 3791.82 3501.14 134.22 o -2 12 1 5.51 12.48 6.27 o -1 12 1 2082.32 2076.28 30.13 o 0 12 1 367.23 363.15 15.30 o 1 12 1 2.46 6.11 7.52 o 2 12 1 118.16 139.24 20.97 o 3 12 1 2574.32 2469.36 49.86 o 4 12 1 104.87 112.35 13.73 o 5 12 1 2251.71 2183.10 131.37 o 6 12 1 157.59 198.71 31.15 o 7 12 1 1629.72 1398.09 97.31 o 8 12 1 2.60 2.01 44.32 o -8 13 1 10.06 55.00 38.22 o -7 13 1 1456.88 1434.58 70.24 o -6 13 1 214.86 229.78 42.81 o -5 13 1 54.49 41.85 5.20 o -4 13 1 0.57 -1.36 6.18 o -3 13 1 114.45 109.18 11.93 o -2 13 1 27.31 28.88 8.26 o -1 13 1 1670.92 1691.78 32.06 o 0 13 1 526.74 600.89 19.53 o 1 13 1 5666.54 5700.99 84.76 o 2 13 1 0.37 1.49 10.19 o 3 13 1 2818.92 2731.64 48.66 o 4 13 1 68.65 69.61 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