#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/82/2228207.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228207_Fobs loop_ _publ_author_name 'Zhang, Ke-Ke' 'Fang, Xin' 'Yu, Hai-Yang' 'Ke, Hua' 'Wang, Jun-Dong' _publ_section_title ; catena-Poly[lead(II)-bis(\m-2-amino-1,3-benzothiazole-6-carboxylato)] ; _journal_coeditor_code BG2378 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1700 _journal_page_last m1701 _journal_volume 66 _journal_year 2010 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.018 _cell_angle_gamma 90.000 _cell_length_a 10.9086 _cell_length_b 4.8271 _cell_length_c 15.9801 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file bg2378Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test1 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.91 _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+1/2' '-x, -y, -z' 'x, -y, 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 3047.35 3175.96 80.49 o 3 0 0 14174.74 13221.12 337.76 o 4 0 0 3448.42 3505.39 108.42 o 5 0 0 35355.59 33885.81 1582.69 o 7 0 0 4736.48 4536.29 126.48 o 8 0 0 2418.40 2581.32 78.79 o 9 0 0 2905.54 2916.54 86.22 o 10 0 0 3166.82 3301.59 129.31 o 11 0 0 2048.18 2240.58 109.52 o 12 0 0 2061.94 2107.04 163.57 o 13 0 0 564.05 581.93 45.47 o 0 1 0 17346.41 22258.45 502.65 o 1 1 0 14118.90 14515.12 747.11 o 2 1 0 13409.20 11143.64 213.90 o 3 1 0 10038.55 7887.81 454.15 o 4 1 0 15416.44 14389.79 824.84 o 5 1 0 15124.66 13517.13 191.55 o 6 1 0 6925.12 6213.50 370.34 o 7 1 0 5273.33 4804.05 253.16 o 8 1 0 3558.73 3524.24 187.22 o 9 1 0 2861.67 2859.62 109.02 o 10 1 0 3726.81 3671.83 167.65 o 11 1 0 2326.39 2389.10 94.75 o 12 1 0 1707.85 1772.97 73.21 o 13 1 0 841.62 842.47 45.46 o 0 2 0 7311.07 8972.94 149.52 o 1 2 0 8221.75 9460.29 124.73 o 2 2 0 11008.75 10769.26 288.12 o 3 2 0 13273.54 11788.08 170.61 o 4 2 0 9021.45 7303.26 112.36 o 5 2 0 5321.00 4488.16 92.70 o 6 2 0 4063.98 3957.98 334.03 o 7 2 0 2608.92 2517.93 152.32 o 8 2 0 6063.77 6140.28 415.76 o 9 2 0 4152.62 4204.13 285.64 o 10 2 0 1326.00 1298.14 98.04 o 11 2 0 1486.45 1440.88 111.44 o 12 2 0 457.19 430.89 27.94 o 13 2 0 565.64 562.28 38.46 o 0 3 0 7945.73 9324.53 370.87 o 1 3 0 6740.88 7686.97 108.49 o 2 3 0 5913.07 6558.33 243.83 o 3 3 0 8828.90 10288.52 598.92 o 4 3 0 6464.87 7879.41 233.56 o 5 3 0 2512.20 2593.30 149.69 o 6 3 0 3034.97 3091.81 249.16 o 7 3 0 1762.25 1910.78 133.10 o 8 3 0 1953.25 1963.90 119.61 o 9 3 0 2871.42 2969.16 253.53 o 10 3 0 719.30 770.09 82.31 o 11 3 0 187.88 162.40 28.33 o 12 3 0 404.37 358.56 51.60 o 0 4 0 1372.97 1484.64 89.38 o 1 4 0 806.71 886.57 38.85 o 2 4 0 2608.79 2788.87 62.20 o 3 4 0 4166.50 4738.46 158.89 o 4 4 0 942.04 1032.92 56.77 o 5 4 0 555.16 561.62 41.26 o 6 4 0 759.59 728.71 65.31 o 7 4 0 912.57 930.46 46.12 o 8 4 0 1592.02 1524.24 61.65 o 9 4 0 836.08 875.50 45.58 o 10 4 0 147.58 115.45 18.89 o 0 5 0 382.60 372.25 47.51 o 1 5 0 798.74 887.50 52.06 o 2 5 0 642.90 700.18 36.92 o 3 5 0 209.81 213.99 17.51 o 4 5 0 479.91 505.19 38.30 o 5 5 0 363.27 380.88 25.97 o 6 5 0 218.92 184.16 22.30 o 7 5 0 501.96 415.47 33.61 o 8 5 0 365.80 345.95 34.00 o 0 6 0 197.23 150.84 18.50 o 1 6 0 128.31 93.53 21.65 o 2 6 0 31.01 42.21 6.15 o 3 6 0 94.42 78.17 12.10 o 4 6 0 124.21 101.49 21.02 o -13 1 1 48.17 45.41 9.80 o -12 1 1 31.77 55.36 13.14 o -11 1 1 43.87 54.10 8.92 o -10 1 1 161.58 163.52 22.80 o -9 1 1 407.69 375.99 20.85 o -8 1 1 167.72 172.01 10.05 o -7 1 1 74.58 80.22 8.83 o -6 1 1 14.39 24.16 4.01 o -5 1 1 1196.01 1011.82 35.88 o -4 1 1 1758.25 1708.08 30.23 o -3 1 1 150.33 94.63 7.53 o -1 1 1 1118.09 1405.50 30.38 o 0 1 1 406.66 690.07 16.06 o 1 1 1 8062.90 8091.98 111.92 o 2 1 1 2779.39 2531.41 39.95 o 3 1 1 1559.99 1319.65 51.78 o 4 1 1 670.36 732.52 48.56 o 5 1 1 330.45 283.03 23.03 o 6 1 1 1115.10 1045.67 64.85 o 7 1 1 1978.67 1908.42 93.28 o 8 1 1 1145.31 1099.99 57.85 o 9 1 1 8.05 18.22 5.78 o 10 1 1 4.85 16.19 6.19 o 11 1 1 111.77 122.54 9.43 o 12 1 1 168.08 167.10 13.09 o 13 1 1 277.39 254.96 17.35 o -13 2 1 92.01 102.48 15.89 o -12 2 1 12.98 38.32 10.77 o -11 2 1 256.24 242.17 37.19 o -10 2 1 1411.72 1394.17 80.23 o -9 2 1 3155.37 3074.51 207.15 o -8 2 1 1030.78 984.72 95.16 o -7 2 1 39.95 63.15 10.94 o -6 2 1 226.65 212.10 25.71 o -5 2 1 1470.81 1195.14 135.64 o -3 2 1 7177.27 6614.19 188.59 o -2 2 1 664.73 759.97 24.76 o -1 2 1 57.91 97.05 4.21 o 0 2 1 110.42 175.35 6.86 o 1 2 1 2558.14 2743.66 57.65 o 2 2 1 4016.10 3984.15 148.66 o 3 2 1 2968.31 2306.07 45.23 o 4 2 1 384.53 370.28 40.05 o 5 2 1 52.02 47.74 6.45 o 6 2 1 1142.33 1052.05 103.61 o 7 2 1 1506.98 1264.56 142.21 o 8 2 1 800.80 715.98 68.11 o 9 2 1 451.46 370.11 37.39 o 10 2 1 24.69 20.18 10.95 o 11 2 1 131.95 128.59 15.32 o 12 2 1 670.94 663.16 44.16 o 13 2 1 291.68 234.06 33.57 o -12 3 1 235.86 213.89 32.93 o -11 3 1 567.06 545.70 71.38 o -10 3 1 419.39 384.30 45.39 o -9 3 1 972.14 906.27 88.81 o -8 3 1 1184.20 1297.53 93.64 o -7 3 1 1051.25 1067.02 105.50 o -6 3 1 4101.50 4176.43 285.38 o -5 3 1 2140.25 2296.30 149.28 o -4 3 1 1896.16 2093.29 73.94 o -3 3 1 4088.74 4362.11 293.58 o -2 3 1 1322.03 1531.12 102.09 o -1 3 1 4403.28 5143.63 74.05 o 0 3 1 4200.52 5171.19 74.39 o 1 3 1 4661.06 5282.77 76.17 o 2 3 1 6668.72 7814.04 327.58 o 3 3 1 3027.89 3390.56 163.19 o 4 3 1 2026.13 2450.38 167.96 o 5 3 1 368.93 362.43 18.54 o 6 3 1 1891.59 2103.29 92.68 o 7 3 1 3921.58 4003.64 230.29 o 8 3 1 1521.10 1601.40 104.69 o 9 3 1 1265.13 1288.34 117.08 o 10 3 1 145.84 111.90 20.45 o 11 3 1 148.01 129.46 14.61 o 12 3 1 690.93 592.38 123.82 o -10 4 1 420.14 369.47 59.71 o -9 4 1 397.62 348.66 48.66 o -8 4 1 1094.03 1068.54 44.80 o -7 4 1 1209.82 1237.52 66.04 o -6 4 1 2596.69 2686.00 153.58 o -5 4 1 2916.21 3042.96 108.63 o -4 4 1 1372.65 1505.22 91.60 o -3 4 1 2131.34 2307.48 85.13 o -2 4 1 4993.45 5803.04 117.93 o -1 4 1 5653.18 6101.43 131.65 o 0 4 1 3333.68 3806.44 82.52 o 1 4 1 3111.84 3283.27 68.57 o 2 4 1 1977.84 2221.16 77.00 o 3 4 1 2798.61 2886.77 124.10 o 4 4 1 5924.59 6627.41 276.98 o 5 4 1 2817.02 2914.91 163.11 o 6 4 1 1698.89 1842.57 103.61 o 7 4 1 1588.45 1552.95 86.43 o 8 4 1 556.25 574.00 36.93 o 9 4 1 899.74 920.49 44.41 o 10 4 1 928.15 906.43 109.30 o -8 5 1 983.99 913.30 79.10 o -7 5 1 1852.53 1718.44 92.98 o -6 5 1 1924.92 1870.69 86.18 o -5 5 1 1559.67 1500.64 62.68 o -4 5 1 1063.38 1029.00 40.06 o -3 5 1 1281.19 1272.80 73.74 o -2 5 1 3151.74 3448.37 105.12 o -1 5 1 3673.85 3985.35 138.53 o 0 5 1 2918.10 3163.02 108.23 o 1 5 1 1287.71 1311.75 52.95 o 2 5 1 876.84 954.22 45.80 o 3 5 1 2272.83 2285.50 74.15 o 4 5 1 2395.59 2563.97 97.91 o 5 5 1 2092.56 2148.33 104.10 o 6 5 1 1150.46 1134.61 56.77 o 7 5 1 403.33 343.64 29.16 o 8 5 1 645.96 615.43 45.03 o -4 6 1 696.83 615.95 22.83 o -3 6 1 1095.94 1027.73 59.97 o -2 6 1 2202.97 1942.72 120.49 o -1 6 1 1930.02 1766.98 82.76 o 0 6 1 1677.31 1432.10 85.08 o 1 6 1 1004.53 819.64 46.46 o 2 6 1 910.97 825.46 50.37 o 3 6 1 2022.45 1732.46 98.43 o -14 0 2 885.66 773.24 90.36 o -13 0 2 1387.85 1454.51 131.59 o -12 0 2 2118.07 2122.51 248.48 o -11 0 2 1281.04 1365.39 143.02 o -10 0 2 875.45 907.87 114.21 o -9 0 2 2788.27 2884.97 307.78 o -8 0 2 5705.48 5727.91 445.70 o -7 0 2 12549.10 12253.02 963.16 o -6 0 2 7886.40 7214.39 111.92 o -5 0 2 4439.07 3927.09 42.04 o -4 0 2 15459.90 14179.78 221.78 o -3 0 2 9785.31 8784.52 86.65 o -2 0 2 30752.69 29450.06 4661.16 o 1 0 2 42908.48 35492.80 7292.70 o 2 0 2 29588.57 29930.61 807.55 o 3 0 2 25121.65 25555.11 412.29 o 4 0 2 22232.27 23344.77 502.54 o 6 0 2 8633.40 9301.20 183.54 o 7 0 2 6831.54 7083.78 142.12 o 8 0 2 7883.99 8516.24 223.40 o 9 0 2 5850.33 6121.40 204.53 o 10 0 2 5039.22 5158.81 261.01 o 11 0 2 2084.56 1986.62 84.70 o 12 0 2 183.05 244.35 25.49 o 13 0 2 780.20 797.93 54.31 o -13 1 2 1171.97 1205.14 134.24 o -12 1 2 1563.29 1568.41 96.71 o -11 1 2 2325.65 2444.77 162.28 o -10 1 2 2570.06 2621.84 151.75 o -9 1 2 2941.94 2990.47 171.55 o -8 1 2 8610.87 8734.50 460.53 o -7 1 2 10593.17 10312.95 517.44 o -6 1 2 5782.11 5212.43 313.15 o -5 1 2 8858.94 7218.52 114.12 o -4 1 2 8607.33 7583.64 425.20 o -3 1 2 21245.60 19005.03 630.57 o -2 1 2 63460.19 63473.40 4711.01 o -1 1 2 11084.36 11816.04 151.96 o 0 1 2 5771.40 6597.30 166.88 o 1 1 2 11906.44 11099.93 150.90 o 2 1 2 7747.95 7127.90 99.60 o 3 1 2 29734.79 26271.63 4630.23 o 4 1 2 17446.62 15424.89 220.23 o 5 1 2 4602.34 3834.42 67.22 o 6 1 2 5392.60 5572.19 93.01 o 7 1 2 3864.23 3451.16 182.53 o 8 1 2 4098.33 3839.01 214.10 o 9 1 2 4284.87 4153.99 162.61 o 10 1 2 2278.54 2275.75 76.88 o 11 1 2 1114.10 1099.56 37.63 o 12 1 2 752.60 754.14 39.67 o 13 1 2 806.08 847.78 40.66 o -13 2 2 738.71 751.53 80.04 o -12 2 2 1135.47 1151.39 82.25 o -11 2 2 1201.00 1264.62 48.94 o -10 2 2 2178.60 2245.20 119.96 o -9 2 2 1770.65 1870.75 139.48 o -8 2 2 4276.39 4249.49 291.48 o -7 2 2 7417.50 7106.44 187.61 o -6 2 2 6087.67 5900.69 408.43 o -5 2 2 7691.63 7708.26 630.58 o -4 2 2 7223.52 6233.26 65.50 o -3 2 2 9591.68 8697.72 269.37 o -2 2 2 11957.94 13476.86 419.78 o -1 2 2 12670.92 14975.81 215.90 o 0 2 2 12952.45 16306.77 193.08 o 1 2 2 10463.03 11385.31 324.46 o 2 2 2 15638.57 14011.27 140.44 o 3 2 2 5609.10 4457.20 76.55 o 4 2 2 4017.47 3984.37 308.57 o 5 2 2 6854.24 6482.18 422.99 o 6 2 2 4284.93 4050.60 274.53 o 7 2 2 6109.09 5842.10 450.21 o 8 2 2 2735.17 2906.24 233.13 o 9 2 2 992.18 868.32 90.81 o 10 2 2 1794.37 1724.28 124.14 o 11 2 2 1027.26 1072.22 86.82 o 12 2 2 1055.46 1080.40 57.41 o -12 3 2 233.58 217.82 38.34 o -11 3 2 1346.73 1420.85 171.26 o -10 3 2 1732.38 1690.36 206.99 o -9 3 2 552.59 543.85 48.17 o -8 3 2 1201.95 1352.28 119.34 o -7 3 2 1007.67 1077.89 95.17 o -6 3 2 2077.54 2191.23 147.95 o -5 3 2 7864.56 8248.25 444.18 o -4 3 2 4348.62 4530.24 239.78 o -3 3 2 2293.36 2424.78 56.32 o -2 3 2 3069.32 3807.37 175.41 o -1 3 2 2846.94 3197.45 49.78 o 0 3 2 9868.67 11591.85 186.30 o 1 3 2 14029.94 15900.63 296.26 o 2 3 2 5327.61 5851.24 147.62 o 3 3 2 1812.80 1999.28 124.02 o 4 3 2 2518.97 2811.93 148.74 o 5 3 2 4852.76 5166.48 240.78 o 6 3 2 7745.65 7721.13 596.44 o 7 3 2 4744.54 4859.36 196.64 o 8 3 2 800.39 753.49 55.66 o 9 3 2 458.31 452.61 35.85 o 10 3 2 867.34 852.58 48.17 o 11 3 2 1399.30 1262.85 188.24 o -10 4 2 998.27 969.71 57.35 o -9 4 2 955.70 997.38 60.47 o -8 4 2 254.24 241.63 19.55 o -7 4 2 424.66 465.70 26.22 o -6 4 2 1819.67 1813.36 111.46 o -5 4 2 2079.92 2215.85 135.80 o -4 4 2 3326.79 3416.71 120.62 o -3 4 2 1769.87 2079.77 112.31 o -2 4 2 1079.45 1321.33 62.04 o -1 4 2 1862.65 2137.33 72.12 o 0 4 2 1463.06 1623.92 71.52 o 1 4 2 3253.31 3717.07 77.05 o 2 4 2 2279.69 2549.90 57.95 o 3 4 2 1010.41 1132.24 64.52 o 4 4 2 1493.38 1554.79 84.92 o 5 4 2 734.39 788.54 78.33 o 6 4 2 1137.76 1242.59 59.06 o 7 4 2 1285.38 1319.49 79.60 o 8 4 2 366.59 364.19 28.54 o 9 4 2 293.21 259.93 21.67 o 10 4 2 352.70 324.59 35.73 o -8 5 2 412.56 410.02 79.06 o -7 5 2 240.79 217.85 22.24 o -6 5 2 366.18 358.55 47.99 o -5 5 2 469.47 426.30 34.85 o -4 5 2 521.46 493.41 36.37 o -3 5 2 601.50 586.24 31.89 o -2 5 2 475.26 495.02 43.47 o -1 5 2 404.30 469.08 23.75 o 0 5 2 563.07 570.29 26.30 o 1 5 2 970.23 1046.13 47.69 o 2 5 2 539.12 572.34 30.59 o 3 5 2 434.54 464.96 25.71 o 4 5 2 377.50 396.63 32.00 o 5 5 2 145.75 134.40 13.63 o 6 5 2 420.93 365.43 31.68 o 7 5 2 258.96 199.37 21.69 o 8 5 2 110.08 111.55 19.54 o -4 6 2 21.37 21.63 8.14 o -3 6 2 99.82 66.26 11.82 o -2 6 2 170.03 148.64 14.62 o -1 6 2 272.36 223.51 15.75 o 0 6 2 38.47 51.29 14.48 o 1 6 2 4.39 19.49 5.08 o 2 6 2 84.75 86.39 12.00 o 3 6 2 45.13 47.23 12.59 o -13 1 3 201.68 185.90 18.87 o -12 1 3 195.28 178.30 14.46 o -11 1 3 513.54 493.32 26.02 o -10 1 3 133.46 95.25 13.30 o -9 1 3 366.99 378.09 33.26 o -8 1 3 205.16 188.17 18.62 o -7 1 3 415.06 430.12 22.05 o -6 1 3 4318.19 3603.01 325.58 o -5 1 3 744.61 723.24 32.69 o -4 1 3 29.45 46.21 5.44 o -3 1 3 2487.78 2573.26 73.08 o -2 1 3 6714.15 7312.51 185.30 o -1 1 3 12336.63 13661.29 176.01 o 0 1 3 9526.10 10999.04 164.76 o 1 1 3 438.38 639.85 64.34 o 2 1 3 431.95 482.52 35.55 o 3 1 3 1589.06 1783.73 78.01 o 4 1 3 652.52 718.94 43.83 o 5 1 3 4221.64 4187.80 165.96 o 6 1 3 2010.87 2026.53 87.41 o 7 1 3 190.85 200.71 11.68 o 8 1 3 9.26 29.50 7.05 o 9 1 3 377.15 318.50 31.17 o 10 1 3 260.73 289.01 30.25 o 11 1 3 401.12 370.81 33.32 o 12 1 3 246.17 222.44 21.37 o 13 1 3 17.81 34.25 7.37 o -13 2 3 148.98 165.95 15.20 o -12 2 3 334.80 329.15 26.09 o -11 2 3 925.29 918.17 51.79 o -10 2 3 429.34 424.91 19.54 o -9 2 3 372.27 345.99 23.09 o -8 2 3 1670.31 1506.87 98.96 o -7 2 3 1017.99 957.63 62.56 o -6 2 3 2103.89 2182.14 140.85 o -5 2 3 3659.55 3428.60 213.37 o -4 2 3 1813.14 1618.17 18.07 o -3 2 3 4228.39 4539.53 120.90 o -2 2 3 3818.23 4295.66 106.97 o -1 2 3 3970.36 3799.05 64.23 o 0 2 3 4934.45 5910.80 61.01 o 1 2 3 3238.49 3373.56 133.68 o 2 2 3 1201.24 1475.83 38.41 o 3 2 3 82.52 74.00 8.35 o 4 2 3 2633.38 2592.00 198.72 o 5 2 3 3493.19 3164.99 134.25 o 6 2 3 1269.38 1180.14 81.26 o 7 2 3 657.83 581.98 58.79 o 8 2 3 41.23 37.57 9.03 o 9 2 3 67.32 71.34 7.82 o 10 2 3 918.07 844.31 80.47 o 11 2 3 488.54 407.50 52.76 o 12 2 3 107.47 96.66 14.47 o -12 3 3 351.45 308.79 38.73 o -11 3 3 493.41 481.31 69.26 o -10 3 3 739.16 743.19 82.03 o -9 3 3 557.95 576.08 43.31 o -8 3 3 991.82 946.70 109.78 o -7 3 3 1527.41 1514.58 96.89 o -6 3 3 1699.38 1780.29 161.89 o -5 3 3 3810.21 3681.46 217.26 o -4 3 3 2462.44 2375.41 85.22 o -3 3 3 1759.99 1911.53 61.01 o -2 3 3 3068.04 3828.78 228.67 o -1 3 3 2804.44 3165.91 107.36 o 0 3 3 4335.05 5123.77 118.57 o 1 3 3 4145.89 4402.25 169.06 o 2 3 3 2414.86 2766.92 140.73 o 3 3 3 2147.40 2320.20 96.30 o 4 3 3 3219.50 3638.16 215.66 o 5 3 3 3140.87 3398.58 261.06 o 6 3 3 891.34 959.58 42.19 o 7 3 3 954.07 868.60 66.44 o 8 3 3 784.43 835.49 47.40 o 9 3 3 708.57 734.61 52.70 o 10 3 3 1641.68 1632.41 117.99 o 11 3 3 375.40 350.95 23.97 o -10 4 3 1008.65 1010.91 65.42 o -9 4 3 1328.67 1344.32 79.75 o -8 4 3 1112.47 1145.73 56.70 o -7 4 3 1243.04 1289.91 65.05 o -6 4 3 817.17 790.85 50.54 o -5 4 3 1190.61 1339.84 82.83 o -4 4 3 3421.36 3769.41 144.35 o -3 4 3 3633.38 3946.71 108.70 o -2 4 3 2150.84 2430.81 131.33 o -1 4 3 2814.22 3244.45 96.34 o 0 4 3 2971.92 3301.50 123.55 o 1 4 3 2159.88 2343.21 66.30 o 2 4 3 3481.64 4008.26 88.68 o 3 4 3 2604.35 2739.76 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