#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181275 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235327.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_2235327_Fobs loop_ _publ_author_name 'Li, Xiao-lin' 'Yu, Jing' 'Liu, Li' _publ_section_title ; Poly[bis(\m~7~-3-sulfonato-L-alaninato)sodiumzinc] ; _journal_coeditor_code ZJ2077 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m849 _journal_volume 68 _journal_year 2012 _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 98.155 _cell_angle_gamma 90.000 _cell_length_a 13.2432 _cell_length_b 6.1574 _cell_length_c 8.5959 _exptl_crystal_F_000 474.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file zj2077Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.71 _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 2 0 0 13426.97 13422.75 250.30 o 3 0 0 6761.09 6944.36 97.78 o 4 0 0 560.28 584.50 7.83 o 5 0 0 10462.66 10210.11 101.85 o 6 0 0 2000.26 1825.89 20.56 o 7 0 0 105.31 122.43 2.57 o 8 0 0 4460.03 4731.62 46.94 o 9 0 0 1039.31 1048.32 12.34 o 10 0 0 72.10 79.41 8.17 o 11 0 0 4130.57 4317.44 94.25 o 12 0 0 417.46 398.00 10.48 o 13 0 0 2000.59 2043.62 34.83 o 14 0 0 2001.98 1955.08 34.09 o 15 0 0 55.92 62.95 3.93 o 1 1 0 3216.16 3066.93 29.68 o 2 1 0 676.87 617.07 7.64 o 3 1 0 593.52 600.84 7.03 o 4 1 0 1156.83 1098.09 10.64 o 5 1 0 122.88 137.10 1.92 o 6 1 0 2337.76 2267.87 19.37 o 7 1 0 1490.41 1504.02 12.77 o 8 1 0 362.54 322.83 6.32 o 9 1 0 322.03 329.21 5.55 o 10 1 0 171.16 180.86 4.32 o 11 1 0 948.62 909.77 12.67 o 12 1 0 82.54 75.13 3.34 o 13 1 0 258.09 266.06 7.01 o 14 1 0 81.02 98.83 4.34 o 15 1 0 16.49 26.79 2.88 o 0 2 0 5706.69 5872.75 98.62 o 1 2 0 523.36 476.55 6.80 o 2 2 0 1775.38 1708.61 20.51 o 3 2 0 4734.87 4971.50 48.95 o 5 2 0 4536.70 4583.31 44.82 o 6 2 0 6630.52 6897.76 60.48 o 7 2 0 922.39 933.99 11.62 o 8 2 0 2757.23 2901.27 38.09 o 9 2 0 142.63 148.61 3.24 o 10 2 0 519.54 486.55 7.68 o 11 2 0 1189.93 1215.72 17.53 o 12 2 0 145.34 141.50 6.50 o 13 2 0 361.55 373.53 8.61 o 14 2 0 243.57 234.31 8.04 o 15 2 0 209.55 210.83 7.68 o 1 3 0 79.77 70.40 1.70 o 2 3 0 485.71 435.31 11.46 o 3 3 0 135.49 160.29 2.45 o 4 3 0 1361.15 1381.32 10.57 o 5 3 0 2241.09 2265.84 29.63 o 6 3 0 1412.23 1419.82 17.00 o 7 3 0 180.32 187.25 4.22 o 8 3 0 95.24 114.21 3.42 o 9 3 0 30.55 33.81 1.78 o 10 3 0 485.37 488.81 14.60 o 11 3 0 83.48 71.97 3.32 o 12 3 0 217.98 220.03 6.22 o 13 3 0 558.67 542.05 13.95 o 14 3 0 3.26 2.27 4.69 o 0 4 0 161.12 171.41 12.83 o 1 4 0 1553.42 1451.79 14.57 o 2 4 0 4.86 5.25 1.47 o 3 4 0 474.09 452.01 5.41 o 4 4 0 625.21 626.20 6.27 o 5 4 0 898.08 861.47 12.35 o 6 4 0 68.27 57.80 2.86 o 7 4 0 1195.80 1145.05 17.98 o 8 4 0 42.71 58.51 3.10 o 9 4 0 192.65 207.66 6.24 o 10 4 0 1248.13 1234.17 35.63 o 11 4 0 7.90 10.87 3.93 o 12 4 0 1374.72 1359.37 21.63 o 13 4 0 40.38 46.22 2.80 o 1 5 0 36.61 34.07 1.44 o 2 5 0 163.83 157.81 3.09 o 3 5 0 49.99 49.32 1.59 o 4 5 0 60.92 70.25 2.17 o 5 5 0 48.68 46.83 2.67 o 6 5 0 342.04 307.17 7.78 o 7 5 0 223.47 195.37 6.20 o 8 5 0 11.53 17.24 2.04 o 9 5 0 34.57 41.42 2.80 o 10 5 0 5.73 6.31 1.34 o 11 5 0 3.77 7.10 2.21 o 0 6 0 167.19 179.21 5.17 o 1 6 0 301.01 311.36 5.05 o 2 6 0 138.78 142.46 3.09 o 3 6 0 100.41 94.97 2.93 o 4 6 0 307.54 322.46 7.88 o 5 6 0 278.28 277.51 7.13 o 6 6 0 71.05 75.96 3.32 o 7 6 0 380.01 383.72 8.99 o 8 6 0 17.15 20.08 2.66 o 9 6 0 112.69 113.44 4.38 o 1 7 0 7.12 12.37 1.08 o 2 7 0 284.63 289.88 7.81 o 3 7 0 15.68 11.91 1.71 o 4 7 0 186.72 186.84 6.47 o 5 7 0 289.23 331.06 9.18 o -15 1 1 22.09 34.41 2.39 o -14 1 1 1082.98 1062.92 21.04 o -13 1 1 612.74 656.50 12.33 o -12 1 1 635.08 606.85 11.89 o -11 1 1 3260.94 3281.55 33.65 o -10 1 1 627.02 647.14 7.47 o -9 1 1 1750.56 1689.17 15.64 o -8 1 1 3366.66 3433.79 26.50 o -7 1 1 2446.74 2472.84 20.79 o -6 1 1 2233.40 2376.51 21.27 o -5 1 1 12116.79 11295.36 93.96 o -4 1 1 318.09 290.64 4.39 o -3 1 1 5522.68 5699.15 81.61 o -2 1 1 8.17 13.24 1.06 o -1 1 1 190.29 214.37 4.37 o 0 1 1 17085.78 15597.56 351.21 o 1 1 1 5826.53 5724.52 66.38 o 2 1 1 1282.60 1290.55 15.15 o 3 1 1 11021.96 10484.75 120.62 o 4 1 1 228.29 300.25 6.63 o 5 1 1 1489.23 1494.36 12.19 o 6 1 1 10931.66 10909.90 101.04 o 7 1 1 300.25 308.91 4.66 o 8 1 1 9113.71 9414.26 69.24 o 9 1 1 68.36 85.01 2.09 o 10 1 1 22.77 33.96 1.70 o 11 1 1 634.89 647.39 10.05 o 12 1 1 7.41 9.92 1.21 o 13 1 1 119.96 124.02 4.67 o 14 1 1 1164.85 1187.67 20.00 o 15 1 1 3.35 13.67 5.18 o -15 2 1 16.55 18.00 5.42 o -14 2 1 271.28 250.23 8.22 o -13 2 1 11.92 20.64 3.24 o -12 2 1 134.58 140.29 4.41 o -11 2 1 1365.63 1323.00 27.88 o -10 2 1 1570.27 1537.77 18.72 o -9 2 1 2098.60 2018.76 20.33 o -8 2 1 584.80 562.78 7.25 o -7 2 1 363.30 331.94 4.98 o -6 2 1 1483.16 1415.10 17.13 o -5 2 1 679.39 672.44 6.34 o -4 2 1 1453.55 1519.34 11.88 o -3 2 1 20.72 10.98 0.58 o -2 2 1 90.34 73.24 1.59 o -1 2 1 193.09 209.33 2.66 o 0 2 1 6072.96 6196.77 60.73 o 1 2 1 2.31 35.01 1.58 o 2 2 1 11209.83 10691.02 100.61 o 3 2 1 866.55 1016.00 10.05 o 4 2 1 514.86 537.85 6.37 o 5 2 1 310.33 304.56 4.30 o 6 2 1 163.19 166.36 2.66 o 7 2 1 426.41 455.95 6.48 o 8 2 1 1200.24 1163.41 12.79 o 9 2 1 608.97 615.37 8.13 o 10 2 1 60.82 67.33 2.21 o 11 2 1 339.00 297.19 6.27 o 12 2 1 546.42 522.78 11.45 o 13 2 1 772.74 723.19 13.54 o 14 2 1 52.35 53.77 4.15 o 15 2 1 10.94 7.74 1.30 o -14 3 1 210.52 210.32 7.03 o -13 3 1 6.08 8.77 4.20 o -12 3 1 1045.73 1019.76 12.47 o -11 3 1 92.97 101.85 2.77 o -10 3 1 730.22 720.80 10.20 o -9 3 1 728.79 698.60 22.13 o -8 3 1 157.91 120.09 4.10 o -7 3 1 255.27 260.45 6.19 o -6 3 1 1106.24 1021.60 12.46 o -5 3 1 511.28 523.59 7.53 o -4 3 1 4653.55 4628.80 41.37 o -3 3 1 511.22 536.21 5.90 o -2 3 1 5387.87 5721.78 44.94 o -1 3 1 885.99 829.71 8.89 o 0 3 1 4375.61 4475.22 40.41 o 1 3 1 595.80 554.49 6.91 o 2 3 1 2618.81 2686.18 22.37 o 3 3 1 2168.46 2219.08 32.88 o 4 3 1 49.71 66.51 2.97 o 5 3 1 1912.89 1910.02 21.11 o 6 3 1 14.39 15.50 1.35 o 7 3 1 2294.20 2191.87 25.15 o 8 3 1 416.31 438.40 7.65 o 9 3 1 471.74 479.37 8.30 o 10 3 1 900.62 858.81 12.62 o 11 3 1 980.53 1005.58 16.10 o 12 3 1 716.05 726.28 11.58 o 13 3 1 885.23 867.56 29.77 o 14 3 1 191.30 191.89 12.30 o -13 4 1 120.72 144.01 5.35 o -12 4 1 25.22 34.66 2.42 o -11 4 1 3.30 5.52 1.19 o -10 4 1 142.50 150.45 6.09 o -9 4 1 7.91 15.24 1.56 o -8 4 1 87.04 81.28 3.09 o -7 4 1 40.43 39.20 2.08 o -6 4 1 301.52 305.28 6.25 o -5 4 1 15.47 19.89 1.23 o -4 4 1 33.16 28.26 1.01 o -3 4 1 638.54 628.04 6.96 o -2 4 1 5.29 10.75 0.81 o -1 4 1 55.92 77.53 2.12 o 0 4 1 0.74 1.88 0.64 o 1 4 1 118.54 124.35 2.51 o 2 4 1 441.78 443.19 5.43 o 3 4 1 482.86 444.88 6.70 o 4 4 1 1.50 6.66 0.86 o 5 4 1 1.30 1.79 0.46 o 6 4 1 65.84 50.45 2.22 o 7 4 1 16.13 20.09 1.69 o 8 4 1 6.94 15.84 1.95 o 9 4 1 60.31 58.92 3.44 o 10 4 1 14.71 17.79 2.46 o 11 4 1 177.51 173.08 5.81 o 12 4 1 153.20 160.68 5.68 o 13 4 1 7.05 8.76 1.75 o -11 5 1 2.32 10.34 2.44 o -10 5 1 274.60 292.26 7.08 o -9 5 1 281.36 273.36 6.73 o -8 5 1 57.60 58.89 3.20 o -7 5 1 177.38 201.66 5.44 o -6 5 1 1168.89 1099.63 15.59 o -5 5 1 34.11 50.10 3.43 o -4 5 1 3901.57 3897.40 33.29 o -3 5 1 206.94 220.33 5.42 o -2 5 1 102.60 113.51 2.52 o -1 5 1 666.58 669.06 8.36 o 0 5 1 2.82 3.97 0.64 o 1 5 1 659.08 647.74 7.58 o 2 5 1 758.50 768.67 9.55 o 3 5 1 84.63 92.84 4.18 o 4 5 1 1036.78 1014.95 13.64 o 5 5 1 1208.79 1199.13 19.02 o 6 5 1 47.76 49.11 4.28 o 7 5 1 1187.46 1165.62 20.43 o 8 5 1 144.37 157.40 9.37 o 9 5 1 403.79 402.54 9.96 o 10 5 1 505.39 516.63 11.72 o 11 5 1 109.95 103.61 4.67 o -9 6 1 11.67 14.30 1.68 o -8 6 1 67.47 75.43 3.42 o -7 6 1 32.39 29.75 2.32 o -6 6 1 178.42 178.38 5.32 o -5 6 1 15.42 9.58 1.22 o -4 6 1 0.01 6.34 1.56 o -3 6 1 761.07 751.84 11.42 o -2 6 1 10.01 12.28 0.96 o -1 6 1 37.06 40.11 1.47 o 0 6 1 582.45 571.48 7.33 o 1 6 1 656.61 677.79 9.14 o 2 6 1 1848.56 1800.64 21.33 o 3 6 1 91.14 109.80 4.07 o 4 6 1 3.08 7.12 2.43 o 5 6 1 78.38 81.12 3.92 o 6 6 1 47.67 41.09 2.80 o 7 6 1 2.47 2.27 1.64 o 8 6 1 145.24 134.04 5.57 o 9 6 1 4.12 10.68 1.72 o -5 7 1 336.69 359.76 8.29 o -4 7 1 20.86 22.07 2.05 o -3 7 1 206.05 215.29 6.93 o -2 7 1 106.66 113.89 4.58 o -1 7 1 140.45 155.15 3.51 o 0 7 1 399.78 407.81 5.90 o 1 7 1 131.30 142.65 3.48 o 2 7 1 283.12 290.40 7.27 o 3 7 1 225.04 241.12 7.61 o 4 7 1 10.13 9.50 1.55 o 5 7 1 36.32 27.43 3.64 o -16 0 2 1499.23 1531.13 28.58 o -15 0 2 11.50 15.20 2.43 o -14 0 2 1423.41 1466.84 26.93 o -13 0 2 91.35 90.88 4.80 o -12 0 2 312.68 325.81 11.73 o -11 0 2 705.74 671.73 18.86 o -10 0 2 268.39 287.32 6.09 o -9 0 2 20.22 24.04 2.18 o -8 0 2 1696.29 1613.58 18.63 o -7 0 2 488.95 447.80 6.07 o -6 0 2 2226.64 2322.53 23.67 o -5 0 2 2437.45 2234.60 66.60 o -4 0 2 2378.12 2528.66 41.05 o -3 0 2 2848.12 2790.78 37.92 o -2 0 2 4540.46 4576.79 66.72 o -1 0 2 2103.69 2083.25 28.77 o 0 0 2 1962.41 1901.29 37.21 o 1 0 2 7475.29 7288.05 98.62 o 2 0 2 2036.05 2043.47 29.68 o 3 0 2 7681.19 7623.30 76.14 o 4 0 2 10731.01 11563.42 217.07 o 5 0 2 523.14 513.31 5.74 o 6 0 2 659.83 626.18 7.56 o 7 0 2 35.69 27.17 1.00 o 8 0 2 2388.41 2380.37 53.56 o 9 0 2 4529.65 4356.45 55.89 o 10 0 2 60.42 64.51 2.81 o 11 0 2 1144.67 1138.51 21.75 o 12 0 2 117.98 120.06 5.74 o 13 0 2 100.95 95.41 4.98 o 14 0 2 2756.29 2864.36 47.42 o 15 0 2 45.14 58.60 3.93 o -15 1 2 213.14 222.33 11.97 o -14 1 2 203.01 226.14 7.97 o -13 1 2 159.74 156.87 5.04 o -12 1 2 220.84 214.31 5.90 o -11 1 2 122.28 120.51 3.33 o -10 1 2 196.49 183.59 4.12 o -9 1 2 264.41 266.35 3.49 o -8 1 2 115.47 127.01 2.02 o -7 1 2 58.59 90.13 1.60 o -6 1 2 135.65 169.52 2.20 o -5 1 2 3628.15 3908.58 29.44 o -4 1 2 85.38 97.91 1.97 o -3 1 2 5874.59 6188.39 132.75 o -2 1 2 7403.48 7351.18 70.18 o -1 1 2 323.60 337.78 3.83 o 0 1 2 24.57 25.48 1.04 o 1 1 2 2555.60 2640.53 24.56 o 2 1 2 236.49 216.56 2.32 o 3 1 2 198.32 237.33 2.52 o 4 1 2 221.31 258.32 3.20 o 5 1 2 575.62 610.97 5.92 o 6 1 2 4.50 3.69 0.73 o 7 1 2 169.46 156.60 2.42 o 8 1 2 953.33 896.40 8.32 o 9 1 2 0.43 5.59 0.57 o 10 1 2 1.17 4.17 1.07 o 11 1 2 14.22 21.56 1.34 o 12 1 2 268.69 258.40 5.88 o 13 1 2 94.37 98.08 4.24 o 14 1 2 5.13 10.37 1.58 o 15 1 2 710.27 710.24 17.08 o -15 2 2 140.55 139.47 6.04 o -14 2 2 326.62 339.50 9.94 o -13 2 2 110.20 106.18 3.95 o -12 2 2 349.46 359.49 7.92 o -11 2 2 558.95 557.34 8.79 o -10 2 2 1135.97 1144.81 12.84 o -9 2 2 2492.56 2386.11 23.25 o -8 2 2 1558.81 1531.32 15.76 o -7 2 2 340.62 329.64 4.09 o -6 2 2 2767.49 2758.72 23.13 o -5 2 2 1002.97 931.74 8.54 o -4 2 2 1891.59 1880.80 15.75 o -3 2 2 1310.95 1371.67 11.79 o -2 2 2 13.66 5.68 1.07 o -1 2 2 1971.04 1915.23 19.24 o 0 2 2 236.25 176.43 2.81 o 1 2 2 1425.33 1418.20 15.80 o 2 2 2 1617.17 1722.79 14.92 o 3 2 2 6079.88 6323.46 47.87 o 4 2 2 2296.43 2163.70 16.51 o 5 2 2 464.93 413.62 5.61 o 6 2 2 2276.80 2375.17 37.55 o 7 2 2 202.19 208.46 3.82 o 8 2 2 2787.04 2829.99 31.31 o 9 2 2 607.61 619.51 10.24 o 10 2 2 4.08 3.55 0.92 o 11 2 2 929.69 892.11 15.48 o 12 2 2 9.71 17.24 3.03 o 13 2 2 271.73 275.89 10.07 o 14 2 2 440.19 453.48 13.90 o -14 3 2 497.68 489.65 9.93 o -13 3 2 15.20 23.70 3.00 o -12 3 2 90.32 94.39 3.06 o -11 3 2 1473.71 1499.64 16.90 o -10 3 2 63.27 98.35 2.69 o -9 3 2 490.10 493.92 7.38 o -8 3 2 2.94 8.98 0.78 o -7 3 2 321.31 312.89 6.02 o -6 3 2 719.66 748.76 9.00 o -5 3 2 15.89 18.53 0.84 o -4 3 2 768.18 722.34 8.19 o -3 3 2 1569.09 1510.42 14.64 o -2 3 2 2408.96 2476.69 23.25 o -1 3 2 419.34 415.31 4.96 o 0 3 2 36.41 33.56 1.22 o 1 3 2 0.73 10.86 0.88 o 2 3 2 945.71 918.31 8.49 o 3 3 2 631.07 671.60 7.58 o 4 3 2 226.37 223.80 3.34 o 5 3 2 46.93 52.83 1.76 o 6 3 2 1.95 10.59 1.09 o 7 3 2 717.45 761.12 11.19 o 8 3 2 505.63 533.87 9.48 o 9 3 2 961.40 929.98 13.41 o 10 3 2 68.53 84.82 3.21 o 11 3 2 4.28 13.44 1.45 o 12 3 2 241.27 253.26 7.33 o 13 3 2 48.74 64.20 4.54 o -13 4 2 4.08 15.05 4.21 o -12 4 2 887.45 872.07 25.20 o -11 4 2 628.85 630.27 10.81 o -10 4 2 78.63 102.73 3.70 o -9 4 2 4102.62 4072.68 44.11 o -8 4 2 265.90 272.26 6.16 o -7 4 2 875.19 887.02 14.08 o -6 4 2 631.55 612.34 9.82 o -5 4 2 12.49 49.65 2.60 o -4 4 2 4504.90 4445.88 39.86 o -3 4 2 2341.34 2329.57 21.76 o -2 4 2 1125.72 1185.45 11.53 o -1 4 2 2999.92 3050.74 26.11 o 0 4 2 1251.82 1218.77 11.80 o 1 4 2 257.05 291.62 8.72 o 2 4 2 7578.88 7583.54 62.39 o 3 4 2 60.36 118.30 8.64 o 4 4 2 3490.67 3451.09 32.89 o 5 4 2 1120.09 1183.26 13.50 o 6 4 2 296.70 293.01 6.21 o 7 4 2 558.22 526.61 9.18 o 8 4 2 885.94 857.42 13.17 o 9 4 2 33.56 44.45 4.33 o 10 4 2 1354.85 1336.26 20.05 o 11 4 2 254.33 249.13 7.30 o 12 4 2 44.76 41.56 5.15 o -11 5 2 5.48 4.15 0.81 o -10 5 2 0.74 2.18 0.72 o -9 5 2 46.62 52.84 2.74 o -8 5 2 3.05 2.68 0.68 o -7 5 2 12.44 9.04 1.31 o -6 5 2 19.77 30.82 2.09 o -5 5 2 126.24 121.63 4.57 o -4 5 2 176.28 166.94 4.28 o -3 5 2 275.39 273.25 4.41 o -2 5 2 78.31 79.20 2.16 o -1 5 2 8.10 9.75 0.91 o 0 5 2 19.33 22.73 1.18 o 1 5 2 56.39 57.27 2.00 o 2 5 2 7.87 12.30 1.24 o 3 5 2 136.00 133.26 3.58 o 4 5 2 39.00 49.26 2.22 o 5 5 2 67.54 59.21 3.24 o 6 5 2 0.36 5.26 1.10 o 7 5 2 133.41 121.11 7.19 o 8 5 2 190.83 175.15 6.10 o 9 5 2 65.42 71.70 3.78 o 10 5 2 43.18 37.94 3.49 o -9 6 2 742.39 759.68 14.78 o -8 6 2 3.09 15.36 3.13 o -7 6 2 192.58 198.06 5.80 o -6 6 2 234.55 232.74 6.22 o -5 6 2 19.83 27.10 5.17 o -4 6 2 945.49 951.89 16.60 o -3 6 2 735.02 735.75 9.98 o -2 6 2 272.38 275.14 4.87 o -1 6 2 566.65 589.23 8.18 o 0 6 2 283.27 291.24 4.92 o 1 6 2 172.55 193.86 4.27 o 2 6 2 1242.48 1236.32 16.30 o 3 6 2 164.35 174.99 4.71 o 4 6 2 332.99 340.87 8.65 o 5 6 2 500.25 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