#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229691.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_2229691_Fobs loop_ _publ_author_name 'Li, Ya-Ping' 'Sun, Da-Jun' 'Zang, Hu' 'Han, Li-Ying' 'Su, Guan-Fang' _publ_section_title ; catena-Poly[[zinc-bis(\m-2-sulfido-1H-benzimidazol-3-ium-5-carboxylato)-\k^2^O:S;\k^2^S:O] trihydrate] ; _journal_coeditor_code HY2396 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m397 _journal_volume 67 _journal_year 2011 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.584 _cell_angle_gamma 90.000 _cell_length_a 8.0310 _cell_length_b 9.7320 _cell_length_c 12.4360 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8398 _cod_data_source_file hy2396Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2/n R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.67 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -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 9040.66 9343.16 101.94 o 4 0 0 3804.43 3746.38 50.66 o 6 0 0 343.53 330.60 26.77 o 8 0 0 121.56 105.29 40.66 o 0 1 0 21.11 18.35 4.60 o 1 1 0 247.02 251.76 5.36 o 2 1 0 766.15 785.13 15.53 o 3 1 0 6589.95 6616.30 92.74 o 4 1 0 243.37 233.07 10.46 o 5 1 0 1761.49 1790.10 30.95 o 6 1 0 12.32 15.19 14.51 o 7 1 0 21.69 50.68 17.83 o 8 1 0 22.66 29.79 23.78 o 9 1 0 263.77 294.68 49.86 o 0 2 0 2449.66 2660.34 47.48 o 1 2 0 2.81 9.75 6.56 o 2 2 0 10132.98 10690.37 81.26 o 3 2 0 40.38 40.94 7.84 o 4 2 0 74.18 59.01 10.32 o 5 2 0 645.88 645.45 22.18 o 6 2 0 1497.25 1647.53 64.86 o 7 2 0 3.25 28.35 33.90 o 8 2 0 86.16 98.60 28.23 o 9 2 0 50.63 22.34 49.35 o 0 3 0 1704.24 1957.61 51.58 o 1 3 0 1507.31 1534.79 73.44 o 2 3 0 1750.33 1777.70 24.09 o 3 3 0 5742.63 5932.34 103.70 o 4 3 0 534.35 537.48 19.28 o 5 3 0 82.94 82.97 14.00 o 6 3 0 322.20 276.75 27.49 o 7 3 0 202.11 233.13 31.79 o 8 3 0 328.56 366.54 63.12 o 9 3 0 24.47 34.06 29.57 o 0 4 0 101.90 34.29 17.84 o 1 4 0 1262.65 1234.06 36.78 o 2 4 0 73.11 109.94 12.57 o 3 4 0 294.41 251.88 13.37 o 4 4 0 145.31 129.98 22.46 o 5 4 0 17.55 12.34 17.77 o 6 4 0 142.68 114.85 22.28 o 7 4 0 531.06 527.53 32.70 o 8 4 0 111.38 100.01 28.17 o 0 5 0 499.78 385.34 34.15 o 1 5 0 2.71 16.04 13.67 o 2 5 0 4836.06 5023.45 87.74 o 3 5 0 1353.12 1384.47 28.73 o 4 5 0 1543.69 1697.70 44.21 o 5 5 0 526.96 547.33 59.56 o 6 5 0 538.55 531.49 32.50 o 7 5 0 70.19 17.63 23.41 o 8 5 0 360.88 386.91 40.36 o 0 6 0 0.40 -12.17 20.72 o 1 6 0 4398.54 4425.25 74.40 o 2 6 0 579.22 542.34 35.11 o 3 6 0 408.16 409.32 36.08 o 4 6 0 6.65 -7.37 19.99 o 5 6 0 1295.66 1303.16 44.92 o 6 6 0 82.72 117.63 22.88 o 7 6 0 47.96 74.15 21.77 o 8 6 0 5.31 18.91 23.97 o 0 7 0 1146.12 1003.32 64.64 o 1 7 0 125.67 156.05 24.58 o 2 7 0 582.11 601.96 30.19 o 3 7 0 27.75 15.22 23.11 o 4 7 0 1979.83 2014.22 66.68 o 5 7 0 85.23 100.66 27.83 o 6 7 0 11.03 24.82 18.88 o 7 7 0 117.00 126.94 25.07 o 0 8 0 5927.01 5477.79 138.84 o 1 8 0 1539.92 1582.71 57.64 o 2 8 0 123.36 122.34 22.55 o 3 8 0 82.98 95.89 26.19 o 4 8 0 379.06 352.49 57.66 o 5 8 0 240.01 235.84 35.59 o 6 8 0 4.53 -26.07 29.32 o 0 9 0 17.40 6.04 28.90 o 1 9 0 54.29 55.15 24.25 o 2 9 0 1247.18 1182.66 57.32 o 3 9 0 48.34 65.43 26.84 o 4 9 0 63.58 85.77 28.42 o 5 9 0 169.97 142.70 33.35 o 0 10 0 11.32 -30.71 30.71 o 1 10 0 79.66 77.01 27.88 o 2 10 0 1021.50 1161.57 111.42 o 3 10 0 40.62 62.57 27.77 o 4 10 0 4.24 6.34 25.54 o 0 11 0 22.38 63.24 40.57 o 1 11 0 190.18 190.63 34.17 o 2 11 0 51.78 58.06 27.53 o -9 0 1 887.72 924.84 80.29 o -7 0 1 623.02 716.76 65.23 o -5 0 1 664.60 560.09 46.14 o -3 0 1 5.76 6.18 7.64 o -1 0 1 2998.11 3189.04 27.93 o 1 0 1 6306.06 6453.84 35.31 o 3 0 1 86.26 85.34 10.12 o 5 0 1 3153.87 2993.51 43.03 o 7 0 1 275.48 268.15 55.67 o 9 0 1 713.90 578.95 65.06 o -9 1 1 222.35 280.22 44.14 o -8 1 1 252.17 254.41 35.48 o -7 1 1 0.25 34.21 34.22 o -6 1 1 1243.80 1151.04 70.82 o -5 1 1 606.61 619.97 22.05 o -4 1 1 1845.40 1793.76 20.88 o -3 1 1 67.91 65.09 6.93 o -2 1 1 532.82 530.08 9.87 o -1 1 1 2386.09 2575.81 19.87 o 0 1 1 9728.29 9843.43 284.71 o 1 1 1 1016.68 1055.93 17.82 o 2 1 1 43.08 45.36 7.83 o 3 1 1 628.86 637.51 11.21 o 4 1 1 1707.64 1655.84 28.68 o 5 1 1 1272.07 1223.95 27.48 o 6 1 1 167.25 190.72 20.25 o 7 1 1 32.79 15.72 16.36 o 8 1 1 2.08 -2.27 29.71 o 9 1 1 27.08 0.99 23.71 o -9 2 1 5.94 -21.93 23.22 o -8 2 1 11.62 33.56 28.28 o -7 2 1 746.26 695.92 43.98 o -6 2 1 33.71 55.19 18.23 o -5 2 1 11.24 1.84 10.14 o -4 2 1 261.71 255.57 9.78 o -3 2 1 4572.39 4525.84 29.61 o -2 2 1 126.67 191.00 9.40 o -1 2 1 157.52 162.29 9.15 o 0 2 1 2737.66 2945.39 77.36 o 1 2 1 1040.18 1059.32 16.35 o 2 2 1 335.19 307.56 8.70 o 3 2 1 5235.41 5158.34 47.09 o 4 2 1 1636.16 1558.92 33.82 o 5 2 1 2.46 13.78 11.56 o 6 2 1 656.57 629.42 25.23 o 7 2 1 875.29 877.71 47.17 o 8 2 1 66.05 49.71 19.26 o 9 2 1 1.37 31.62 36.76 o -9 3 1 35.53 27.78 25.54 o -8 3 1 26.92 48.03 24.94 o -7 3 1 54.64 53.09 18.84 o -6 3 1 820.20 723.36 33.98 o -5 3 1 43.02 38.70 18.38 o -4 3 1 33.93 31.69 6.80 o -3 3 1 592.58 601.95 16.76 o -2 3 1 4630.77 4788.57 55.12 o -1 3 1 991.40 914.85 25.77 o 0 3 1 871.37 996.22 93.18 o 1 3 1 426.04 397.52 19.01 o 2 3 1 8397.85 8483.91 124.77 o 3 3 1 1263.04 1160.56 15.35 o 4 3 1 402.64 423.57 18.39 o 5 3 1 290.43 272.89 20.62 o 6 3 1 653.05 635.08 31.96 o 7 3 1 756.11 741.80 44.63 o 8 3 1 129.75 140.11 29.16 o 9 3 1 226.94 247.51 38.24 o -8 4 1 799.73 846.83 52.42 o -7 4 1 70.85 37.11 35.46 o -6 4 1 550.33 577.19 33.21 o -5 4 1 377.93 394.44 26.37 o -4 4 1 668.31 804.82 30.61 o -3 4 1 37.30 43.86 9.73 o -2 4 1 10.31 25.99 9.28 o -1 4 1 851.51 876.61 29.74 o 0 4 1 80.96 137.30 33.25 o 1 4 1 772.10 672.12 47.60 o 2 4 1 3375.59 3474.13 43.26 o 3 4 1 325.09 336.59 14.51 o 4 4 1 2371.67 2434.24 47.61 o 5 4 1 670.05 656.64 31.51 o 6 4 1 1263.34 1216.70 59.84 o 7 4 1 88.21 96.61 21.15 o 8 4 1 255.81 307.84 37.01 o -8 5 1 130.36 138.75 31.79 o -7 5 1 110.92 124.10 43.23 o -6 5 1 66.94 59.41 18.93 o -5 5 1 129.84 144.69 22.43 o -4 5 1 747.36 687.66 31.48 o -3 5 1 1374.50 1481.03 54.98 o -2 5 1 862.76 986.73 76.72 o -1 5 1 1688.53 1724.71 44.48 o 0 5 1 2989.05 2732.10 81.24 o 1 5 1 470.62 435.73 25.63 o 2 5 1 727.22 636.61 24.40 o 3 5 1 354.87 368.86 17.58 o 4 5 1 571.30 594.79 43.12 o 5 5 1 108.00 120.85 22.03 o 6 5 1 46.66 37.94 17.85 o 7 5 1 381.69 382.40 30.51 o 8 5 1 66.46 67.97 73.60 o -8 6 1 47.00 18.38 25.78 o -7 6 1 15.21 19.03 19.89 o -6 6 1 36.12 1.13 16.38 o -5 6 1 84.96 75.07 19.85 o -4 6 1 904.97 903.63 37.49 o -3 6 1 274.22 336.76 23.38 o -2 6 1 3.92 1.06 13.67 o -1 6 1 19.33 35.10 17.06 o 0 6 1 597.52 492.09 40.01 o 1 6 1 8.43 -7.34 17.75 o 2 6 1 1326.96 1436.47 37.70 o 3 6 1 53.22 67.64 23.00 o 4 6 1 1002.79 1041.73 49.58 o 5 6 1 238.02 238.38 42.83 o 6 6 1 329.96 411.07 92.77 o 7 6 1 26.92 6.56 20.14 o 8 6 1 77.68 74.01 27.95 o -7 7 1 196.34 128.25 28.29 o -6 7 1 27.21 19.72 17.29 o -5 7 1 914.79 932.14 69.70 o -4 7 1 335.47 333.70 62.01 o -3 7 1 4.67 -6.30 21.74 o -2 7 1 121.95 126.51 20.00 o -1 7 1 493.11 488.53 35.10 o 0 7 1 1151.49 1085.34 60.47 o 1 7 1 975.27 945.35 41.97 o 2 7 1 21.42 25.31 17.39 o 3 7 1 197.21 206.99 31.89 o 4 7 1 254.23 289.31 34.52 o 5 7 1 1422.34 1516.42 61.89 o 6 7 1 0.26 14.23 17.68 o 7 7 1 30.05 3.36 29.11 o -6 8 1 9.33 8.63 55.48 o -5 8 1 65.98 115.99 30.08 o -4 8 1 953.68 916.43 53.94 o -3 8 1 23.52 35.97 23.81 o -2 8 1 1169.82 1152.35 88.18 o -1 8 1 668.61 580.23 47.93 o 0 8 1 884.13 839.96 44.40 o 1 8 1 515.56 488.79 42.17 o 2 8 1 298.55 322.47 26.46 o 3 8 1 35.00 36.54 30.30 o 4 8 1 26.97 27.59 23.46 o 5 8 1 841.41 842.18 53.72 o 6 8 1 1.42 21.76 33.27 o -5 9 1 0.80 -28.85 32.57 o -4 9 1 430.07 394.53 42.34 o -3 9 1 219.87 185.91 32.49 o -2 9 1 140.76 157.37 22.90 o -1 9 1 734.77 816.27 50.25 o 0 9 1 94.94 92.65 26.11 o 1 9 1 151.11 168.51 42.89 o 2 9 1 385.88 413.13 38.83 o 3 9 1 467.06 485.37 43.94 o 4 9 1 132.27 162.96 60.40 o 5 9 1 29.07 -9.71 38.07 o -4 10 1 65.99 46.47 36.31 o -3 10 1 60.24 29.44 25.90 o -2 10 1 538.56 469.82 66.14 o -1 10 1 26.10 17.66 23.62 o 0 10 1 0.53 -22.13 22.13 o 1 10 1 44.17 38.26 24.44 o 2 10 1 401.56 360.96 40.60 o 3 10 1 683.17 813.25 197.24 o 4 10 1 0.51 -20.40 20.40 o -2 11 1 293.58 295.60 40.06 o -1 11 1 33.33 8.13 18.45 o 0 11 1 3.38 4.15 23.37 o 1 11 1 92.09 159.14 49.49 o 2 11 1 453.45 444.74 46.55 o -8 0 2 835.48 769.55 70.35 o -6 0 2 601.33 561.44 54.41 o -4 0 2 9479.58 9952.46 88.50 o -2 0 2 3375.24 3036.28 38.50 o 0 0 2 1334.29 1546.21 22.38 o 2 0 2 41479.78 45820.02 429.32 o 4 0 2 633.74 592.82 20.88 o 6 0 2 462.70 452.78 32.73 o 8 0 2 71.71 87.91 34.84 o -9 1 2 546.74 576.11 48.15 o -8 1 2 19.44 -11.06 21.61 o -7 1 2 283.22 246.52 32.72 o -6 1 2 3.90 -11.85 13.46 o -5 1 2 4842.44 4449.69 51.28 o -4 1 2 770.23 720.44 25.60 o -3 1 2 2490.13 2394.87 36.11 o -2 1 2 1305.11 1300.04 21.72 o -1 1 2 2400.84 2669.30 18.67 o 0 1 2 415.24 433.91 10.13 o 1 1 2 24864.91 25395.79 310.19 o 2 1 2 183.16 230.37 8.99 o 3 1 2 2413.85 2531.46 24.29 o 4 1 2 145.09 166.16 12.38 o 5 1 2 187.61 173.91 13.84 o 6 1 2 82.41 71.70 15.87 o 7 1 2 161.02 155.58 18.58 o 8 1 2 34.67 14.47 17.24 o 9 1 2 172.22 149.31 64.05 o -9 2 2 234.12 171.76 46.31 o -8 2 2 432.56 398.61 39.73 o -7 2 2 1.22 -14.16 19.84 o -6 2 2 1503.21 1514.60 42.91 o -5 2 2 128.37 150.41 17.42 o -4 2 2 4.54 13.08 5.77 o -3 2 2 90.64 85.92 8.58 o -2 2 2 11442.79 12050.47 62.96 o -1 2 2 590.80 602.23 17.02 o 0 2 2 955.98 1059.96 25.94 o 1 2 2 982.80 1038.24 30.65 o 2 2 2 1403.89 1323.86 16.45 o 3 2 2 1.14 1.36 8.08 o 4 2 2 223.11 214.70 15.31 o 5 2 2 532.17 524.76 22.12 o 6 2 2 271.25 279.87 24.51 o 7 2 2 3.94 4.71 19.60 o 8 2 2 14.85 24.36 17.77 o 9 2 2 98.99 105.53 30.65 o -9 3 2 185.93 144.94 33.13 o -8 3 2 11.87 8.58 22.24 o -7 3 2 1051.30 1093.51 41.16 o -6 3 2 57.58 41.88 21.37 o -5 3 2 392.33 444.72 25.83 o -4 3 2 7.30 -0.93 7.88 o -3 3 2 2010.30 2066.76 29.26 o -2 3 2 35.08 15.22 6.90 o -1 3 2 311.05 352.71 32.13 o 0 3 2 87.17 94.31 12.08 o 1 3 2 126.63 138.48 12.53 o 2 3 2 5.03 11.70 5.84 o 3 3 2 754.26 693.81 14.08 o 4 3 2 247.90 235.23 15.94 o 5 3 2 344.97 379.17 21.16 o 6 3 2 75.05 25.52 18.82 o 7 3 2 649.27 654.78 69.07 o 8 3 2 101.98 97.98 21.16 o -8 4 2 40.92 115.63 58.22 o -7 4 2 1425.53 1447.32 46.56 o -6 4 2 16.76 6.29 17.73 o -5 4 2 158.07 181.12 26.89 o -4 4 2 6.58 12.74 10.19 o -3 4 2 1660.05 1692.96 29.55 o -2 4 2 2.46 -8.23 9.05 o -1 4 2 5333.13 5658.79 226.03 o 0 4 2 739.22 718.25 26.89 o 1 4 2 3.80 4.23 10.52 o 2 4 2 141.29 130.09 13.73 o 3 4 2 2507.60 2517.31 31.79 o 4 4 2 431.74 408.00 23.71 o 5 4 2 400.09 452.60 32.59 o 6 4 2 106.69 89.83 30.00 o 7 4 2 1028.98 1027.42 51.75 o 8 4 2 8.65 10.31 22.66 o -8 5 2 4.29 15.49 22.81 o -7 5 2 282.00 304.79 40.92 o -6 5 2 326.17 319.39 27.82 o -5 5 2 149.79 129.74 21.81 o -4 5 2 435.25 439.08 42.30 o -3 5 2 399.96 430.26 19.84 o -2 5 2 435.29 346.21 39.35 o -1 5 2 380.10 386.01 27.69 o 0 5 2 164.47 126.02 18.88 o 1 5 2 380.73 396.41 24.54 o 2 5 2 2491.96 2505.31 42.14 o 3 5 2 61.33 54.28 13.44 o 4 5 2 49.56 79.37 19.00 o 5 5 2 1348.82 1331.79 43.57 o 6 5 2 155.42 211.37 33.16 o 7 5 2 33.35 5.38 17.65 o 8 5 2 105.05 88.24 27.82 o -8 6 2 7.10 -17.53 17.53 o -7 6 2 564.89 558.47 48.56 o -6 6 2 165.40 205.37 25.90 o -5 6 2 892.44 992.63 41.06 o -4 6 2 122.07 132.78 21.70 o -3 6 2 1425.19 1469.86 40.24 o -2 6 2 350.03 330.00 34.58 o -1 6 2 1155.10 1061.29 40.62 o 0 6 2 399.72 402.30 31.92 o 1 6 2 602.15 514.09 31.39 o 2 6 2 7.42 0.43 13.57 o 3 6 2 32.52 60.22 22.90 o 4 6 2 72.42 70.81 25.93 o 5 6 2 1279.31 1275.95 43.03 o 6 6 2 38.53 30.31 19.03 o 7 6 2 10.03 9.75 33.78 o -7 7 2 1.59 25.79 19.84 o -6 7 2 396.93 367.20 31.08 o -5 7 2 544.55 537.34 34.37 o -4 7 2 3097.40 3183.13 119.33 o -3 7 2 46.66 46.88 19.08 o -2 7 2 9.00 23.71 31.25 o -1 7 2 263.07 281.68 30.09 o 0 7 2 2249.68 2088.74 59.76 o 1 7 2 243.24 252.66 28.88 o 2 7 2 1048.63 1070.74 36.87 o 3 7 2 84.99 73.01 26.60 o 4 7 2 240.73 271.17 92.53 o 5 7 2 65.84 95.92 29.12 o 6 7 2 72.75 84.42 22.64 o 7 7 2 3.41 -12.46 16.07 o -6 8 2 28.53 0.34 25.20 o -5 8 2 90.57 64.52 43.84 o -4 8 2 730.82 774.62 49.61 o -3 8 2 523.98 519.51 50.55 o -2 8 2 199.91 239.94 25.00 o -1 8 2 1691.43 1644.78 78.25 o 0 8 2 42.46 52.40 24.41 o 1 8 2 4.11 8.50 37.64 o 2 8 2 2029.44 1981.23 50.68 o 3 8 2 121.74 77.59 25.39 o 4 8 2 12.57 8.54 24.14 o 5 8 2 313.53 328.20 40.40 o 6 8 2 12.24 -14.53 25.85 o -5 9 2 39.48 26.34 25.70 o -4 9 2 59.48 17.26 24.35 o -3 9 2 31.42 28.29 23.28 o -2 9 2 574.71 610.32 35.71 o -1 9 2 236.39 237.14 49.09 o 0 9 2 5.46 -6.60 21.05 o 1 9 2 973.08 944.13 47.31 o 2 9 2 287.07 334.45 37.40 o 3 9 2 536.66 594.11 46.36 o 4 9 2 18.71 41.55 27.43 o 5 9 2 100.65 61.19 30.51 o -4 10 2 19.28 0.40 24.26 o -3 10 2 233.88 212.57 50.53 o -2 10 2 654.15 690.79 49.57 o -1 10 2 148.83 148.19 40.87 o 0 10 2 116.80 127.36 29.88 o 1 10 2 0.70 12.39 24.42 o 2 10 2 284.54 295.37 37.92 o 3 10 2 95.98 98.95 31.36 o 4 10 2 8.02 -5.43 24.81 o -2 11 2 5.38 -20.56 20.56 o -1 11 2 62.55 65.06 21.74 o 0 11 2 168.78 206.74 34.82 o 1 11 2 23.29 8.17 35.54 o 2 11 2 120.52 37.58 34.71 o -9 0 3 551.49 567.11 67.05 o -7 0 3 42.34 48.70 34.76 o -5 0 3 9455.25 9646.73 98.95 o -3 0 3 4771.85 4830.89 57.39 o -1 0 3 4349.35 4279.25 34.72 o 1 0 3 3534.60 3159.81 28.20 o 3 0 3 597.34 663.89 20.27 o 5 0 3 1280.70 1153.03 41.31 o 7 0 3 10.74 25.08 20.24 o 9 0 3 1.33 8.27 30.53 o -9 1 3 22.61 17.81 23.99 o -8 1 3 701.56 665.78 58.25 o -7 1 3 105.81 105.47 26.68 o -6 1 3 134.67 126.20 18.34 o -5 1 3 41.56 43.07 10.29 o -4 1 3 946.09 900.28 21.10 o -3 1 3 313.35 352.78 13.43 o -2 1 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