#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231386.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_2231386_Fobs loop_ _publ_author_name 'Wang, Guang-Yin' _publ_section_title ; Bis(4-pyridyl) disulfide--2,2'-[(p-phenylenebis(oxy)]diacetic acid (1/1) ; _journal_coeditor_code ZS2125 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1923 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.200 _cell_angle_gamma 90.000 _cell_length_a 14.3310 _cell_length_b 5.0570 _cell_length_c 28.0030 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file zs2125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.12 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 3864.77 4209.82 48.35 o 4 0 0 235.74 220.26 11.12 o 6 0 0 6667.62 6624.86 80.93 o 8 0 0 11421.15 12706.65 148.78 o 10 0 0 2491.95 2361.40 42.06 o 12 0 0 905.60 871.78 28.69 o 14 0 0 417.43 479.40 31.39 o 16 0 0 24.55 31.83 14.76 o 1 1 0 1833.20 2143.18 19.73 o 3 1 0 11486.37 12913.02 90.47 o 5 1 0 6.09 1.42 2.30 o 7 1 0 891.76 956.90 18.11 o 9 1 0 519.46 584.39 12.66 o 11 1 0 0.70 12.35 4.86 o 13 1 0 1015.31 906.73 23.67 o 15 1 0 0.26 2.32 8.06 o 0 2 0 15885.30 15610.92 245.04 o 2 2 0 176.75 153.15 6.44 o 4 2 0 148.54 192.11 8.64 o 6 2 0 4070.41 4092.03 35.97 o 8 2 0 2225.47 2147.83 26.72 o 10 2 0 592.98 572.87 17.11 o 12 2 0 36.05 47.43 9.92 o 14 2 0 533.35 612.56 76.21 o 16 2 0 115.09 131.12 16.80 o 1 3 0 0.24 2.60 3.78 o 3 3 0 1831.56 1969.70 25.32 o 5 3 0 97.41 67.98 4.56 o 7 3 0 1.20 9.48 10.24 o 9 3 0 530.49 537.11 22.62 o 11 3 0 360.06 328.10 20.02 o 13 3 0 1.26 0.04 7.93 o 0 4 0 580.82 516.38 19.82 o 2 4 0 12.64 12.66 6.91 o 4 4 0 17.68 18.01 6.11 o 6 4 0 0.13 0.00 6.12 o 8 4 0 0.38 0.00 7.65 o 10 4 0 0.56 0.00 8.14 o 12 4 0 27.05 17.66 11.41 o 1 5 0 815.40 836.73 23.34 o 3 5 0 489.92 546.72 36.18 o 5 5 0 310.47 314.09 20.59 o 7 5 0 202.50 245.06 19.76 o 9 5 0 58.84 56.42 13.74 o -15 1 1 147.11 181.98 16.48 o -13 1 1 665.82 757.48 21.65 o -11 1 1 167.55 214.67 11.24 o -9 1 1 440.79 535.07 12.11 o -7 1 1 5778.76 5524.26 112.27 o -5 1 1 22844.61 23621.70 181.39 o -3 1 1 1417.34 1556.61 38.09 o -1 1 1 224.08 190.20 5.47 o 1 1 1 28.69 41.44 3.10 o 3 1 1 42319.46 43226.16 413.10 o 5 1 1 21.49 13.27 2.72 o 7 1 1 2681.55 2491.37 27.36 o 9 1 1 1529.55 1409.45 27.50 o 11 1 1 16.51 18.80 5.38 o 13 1 1 128.78 178.11 11.93 o 15 1 1 393.50 375.53 22.30 o -16 2 1 48.66 47.95 15.09 o -14 2 1 321.76 316.80 20.63 o -12 2 1 314.09 298.18 26.65 o -10 2 1 540.84 475.60 15.46 o -8 2 1 708.09 702.15 14.93 o -6 2 1 19.33 19.81 3.05 o -4 2 1 171.95 158.55 6.54 o -2 2 1 9.67 7.92 2.90 o 0 2 1 374.02 449.73 13.09 o 2 2 1 62.28 52.06 3.68 o 4 2 1 3399.53 3474.49 54.46 o 6 2 1 1012.02 1033.51 15.53 o 8 2 1 45.71 22.22 5.90 o 10 2 1 13.30 13.57 5.29 o 12 2 1 138.73 172.40 11.57 o 14 2 1 17.29 21.84 13.77 o 16 2 1 32.14 35.00 11.87 o -13 3 1 32.37 24.84 18.94 o -11 3 1 1.24 0.00 6.34 o -9 3 1 1567.98 1524.18 39.03 o -7 3 1 915.77 831.39 26.18 o -5 3 1 1225.79 1118.90 18.64 o -3 3 1 242.97 237.83 8.60 o -1 3 1 4618.09 4382.21 51.36 o 1 3 1 562.40 531.14 13.70 o 3 3 1 16.04 27.55 4.05 o 5 3 1 22.94 18.61 3.09 o 7 3 1 1206.28 1089.01 22.68 o 9 3 1 39.16 43.76 9.54 o 11 3 1 304.78 272.67 19.04 o 13 3 1 70.23 62.09 12.89 o -12 4 1 97.20 93.23 16.37 o -10 4 1 10.61 0.00 7.07 o -8 4 1 1243.55 1173.17 36.16 o -6 4 1 1334.34 1259.29 64.48 o -4 4 1 471.98 473.73 15.39 o -2 4 1 132.67 119.27 8.89 o 0 4 1 869.04 877.21 21.64 o 2 4 1 319.27 332.28 11.26 o 4 4 1 89.15 75.96 10.41 o 6 4 1 114.89 124.82 26.49 o 8 4 1 75.76 97.84 30.67 o 10 4 1 262.36 239.59 19.39 o 12 4 1 25.54 33.94 11.90 o -9 5 1 265.86 324.42 24.28 o -7 5 1 2.35 0.39 8.71 o -5 5 1 9.16 0.64 8.35 o -3 5 1 1374.05 1428.39 39.51 o -1 5 1 502.05 491.24 15.85 o 1 5 1 59.84 79.29 9.83 o 3 5 1 75.53 76.98 12.05 o 5 5 1 182.88 163.19 18.06 o 7 5 1 371.68 404.62 23.08 o 9 5 1 171.86 226.72 38.88 o -16 0 2 0.12 0.00 9.03 o -14 0 2 453.18 429.62 29.85 o -12 0 2 3.47 9.11 8.59 o -10 0 2 2447.97 2612.13 84.91 o -8 0 2 4277.83 4045.78 57.87 o -6 0 2 814.44 977.00 20.01 o -4 0 2 113.84 127.16 6.42 o -2 0 2 1306.00 1168.76 16.66 o 0 0 2 58.58 85.56 2.17 o 2 0 2 99.67 97.58 4.74 o 4 0 2 3789.63 3916.90 48.83 o 6 0 2 14063.73 15298.49 171.32 o 8 0 2 53.41 27.00 9.86 o 10 0 2 25.02 11.57 6.72 o 12 0 2 15.25 40.90 11.78 o 14 0 2 63.43 81.72 17.40 o 16 0 2 319.19 344.93 31.39 o -15 1 2 7.31 11.78 9.02 o -13 1 2 86.67 106.01 10.06 o -11 1 2 786.10 746.24 16.18 o -9 1 2 27.49 38.32 4.61 o -7 1 2 20.87 25.72 4.34 o -5 1 2 184.80 168.49 6.68 o -3 1 2 1826.48 1865.58 22.27 o -1 1 2 4701.70 5029.88 82.23 o 1 1 2 93.74 120.01 5.92 o 3 1 2 17487.49 18498.93 128.03 o 5 1 2 264.55 281.13 6.40 o 7 1 2 1214.09 1243.10 22.89 o 9 1 2 365.12 382.50 11.70 o 11 1 2 0.26 1.75 5.56 o 13 1 2 16.00 17.36 7.28 o 15 1 2 5.26 19.50 10.00 o -16 2 2 15.88 0.36 10.35 o -14 2 2 719.24 761.67 35.74 o -12 2 2 12.83 7.26 6.83 o -10 2 2 249.24 255.28 16.16 o -8 2 2 2638.38 2573.82 33.94 o -6 2 2 0.27 9.86 3.22 o -4 2 2 136.05 187.55 6.12 o -2 2 2 161.91 133.95 6.27 o 0 2 2 2115.42 1890.62 32.65 o 2 2 2 8875.60 9343.60 77.12 o 4 2 2 46.10 23.42 3.74 o 6 2 2 802.07 711.03 15.03 o 8 2 2 1.92 1.49 3.74 o 10 2 2 1098.67 1007.81 29.23 o 12 2 2 853.20 870.54 23.24 o 14 2 2 234.26 253.91 19.22 o 16 2 2 19.77 29.40 16.19 o -13 3 2 0.52 0.00 7.58 o -11 3 2 36.82 49.28 10.40 o -9 3 2 10.35 17.46 7.72 o -7 3 2 49.48 48.16 6.71 o -5 3 2 59.50 55.40 5.37 o -3 3 2 610.58 618.55 20.29 o -1 3 2 7.50 6.87 6.97 o 1 3 2 576.32 540.11 17.11 o 3 3 2 71.59 102.99 5.75 o 5 3 2 191.15 196.32 6.61 o 7 3 2 558.89 514.26 15.74 o 9 3 2 166.51 151.38 21.48 o 11 3 2 0.08 0.00 10.63 o 13 3 2 54.49 63.95 20.59 o -12 4 2 259.13 287.79 22.85 o -10 4 2 105.67 85.32 14.87 o -8 4 2 1420.64 1436.30 40.54 o -6 4 2 1569.18 1532.02 59.14 o -4 4 2 19.44 18.81 6.15 o -2 4 2 71.60 68.85 11.47 o 0 4 2 1291.29 1213.18 25.08 o 2 4 2 749.45 741.37 20.54 o 4 4 2 486.85 443.34 34.75 o 6 4 2 2526.41 2433.59 51.14 o 8 4 2 0.32 5.70 8.76 o 10 4 2 36.79 39.28 13.66 o 12 4 2 27.33 26.38 18.01 o -9 5 2 10.58 1.22 12.33 o -7 5 2 1.31 0.83 9.03 o -5 5 2 501.57 488.89 64.92 o -3 5 2 75.66 85.75 13.00 o -1 5 2 362.92 371.59 16.40 o 1 5 2 1.05 11.24 6.95 o 3 5 2 158.03 147.76 24.56 o 5 5 2 3.04 0.00 7.39 o 7 5 2 206.36 215.27 21.15 o 9 5 2 15.08 31.66 11.70 o -15 1 3 506.10 517.75 24.88 o -13 1 3 215.55 266.63 23.65 o -11 1 3 16.30 18.10 4.60 o -9 1 3 2942.63 2744.80 32.21 o -7 1 3 118.12 72.85 7.53 o -5 1 3 2821.08 2643.93 30.63 o -3 1 3 144.56 158.77 5.13 o -1 1 3 1539.64 1514.35 18.94 o 1 1 3 17005.82 16737.40 147.57 o 3 1 3 12909.31 13477.45 123.45 o 5 1 3 244.93 204.35 5.20 o 7 1 3 78.05 36.45 3.44 o 9 1 3 3074.86 3101.95 34.20 o 11 1 3 804.03 905.47 22.75 o 13 1 3 531.47 567.81 18.70 o 15 1 3 620.21 625.70 28.96 o -16 2 3 24.76 11.01 12.06 o -14 2 3 250.28 243.72 18.95 o -12 2 3 12.35 10.89 13.00 o -10 2 3 212.18 206.82 17.40 o -8 2 3 126.22 173.17 7.43 o -6 2 3 6731.11 6869.36 55.50 o -4 2 3 573.69 665.04 16.25 o -2 2 3 785.71 902.33 17.61 o 0 2 3 34.57 25.15 3.91 o 2 2 3 213.00 199.67 5.51 o 4 2 3 3.58 0.00 1.81 o 6 2 3 5999.64 5937.72 112.32 o 8 2 3 2.59 5.00 4.39 o 10 2 3 213.32 277.41 22.37 o 12 2 3 1189.92 1245.28 33.65 o 14 2 3 109.56 84.48 36.07 o -13 3 3 76.32 80.17 14.13 o -11 3 3 31.88 24.57 8.90 o -9 3 3 120.38 133.54 20.37 o -7 3 3 285.74 240.79 9.87 o -5 3 3 2029.16 2006.18 30.57 o -3 3 3 541.21 563.96 17.96 o -1 3 3 6966.58 6803.55 73.15 o 1 3 3 1713.77 1674.83 46.37 o 3 3 3 279.05 274.58 8.28 o 5 3 3 0.49 0.00 6.61 o 7 3 3 3234.55 3095.91 43.84 o 9 3 3 889.14 886.56 22.61 o 11 3 3 201.57 191.46 16.68 o 13 3 3 15.35 11.09 9.64 o -12 4 3 151.80 167.67 18.75 o -10 4 3 11.90 24.05 9.55 o -8 4 3 154.32 164.00 31.00 o -6 4 3 94.22 73.91 12.06 o -4 4 3 166.55 178.10 13.11 o -2 4 3 333.62 376.41 21.13 o 0 4 3 735.21 687.54 19.19 o 2 4 3 4.15 3.52 4.00 o 4 4 3 346.85 312.12 16.51 o 6 4 3 1749.25 1590.86 39.84 o 8 4 3 69.66 57.76 11.48 o 10 4 3 15.97 19.26 9.95 o 12 4 3 54.14 46.23 13.09 o -9 5 3 20.72 18.07 15.03 o -7 5 3 58.59 68.06 13.56 o -5 5 3 219.15 224.46 51.54 o -3 5 3 0.30 11.12 12.89 o -1 5 3 44.41 47.13 9.09 o 1 5 3 463.30 458.71 33.64 o 3 5 3 32.98 9.91 13.00 o 5 5 3 52.21 81.30 12.73 o 7 5 3 97.95 120.73 33.31 o 9 5 3 155.72 201.21 19.62 o -16 0 4 186.48 156.50 22.80 o -14 0 4 61.66 63.62 11.12 o -12 0 4 72.95 114.77 11.37 o -10 0 4 897.06 1047.87 26.17 o -8 0 4 3260.24 2954.84 66.52 o -6 0 4 6196.97 6203.52 77.52 o -4 0 4 29.18 7.26 3.06 o -2 0 4 135509.72 108212.02 1649.32 o 0 0 4 2613.65 2304.97 23.56 o 2 0 4 772.78 748.45 16.85 o 4 0 4 198.29 255.85 8.98 o 6 0 4 19112.34 19844.09 218.19 o 8 0 4 2049.86 1821.98 32.11 o 10 0 4 1640.80 1754.51 34.13 o 12 0 4 30.29 16.08 9.25 o 14 0 4 252.79 332.70 28.63 o 16 0 4 122.60 116.41 22.47 o -15 1 4 232.00 175.44 28.74 o -13 1 4 36.14 35.41 7.47 o -11 1 4 766.59 788.26 16.79 o -9 1 4 263.50 281.36 9.39 o -7 1 4 3065.58 3350.24 34.99 o -5 1 4 156.03 156.90 5.13 o -3 1 4 5709.99 6019.85 75.65 o -1 1 4 9178.22 10157.71 93.93 o 1 1 4 9450.25 10868.66 113.64 o 3 1 4 2551.66 2666.26 30.93 o 5 1 4 453.78 435.60 17.38 o 7 1 4 93.97 127.43 8.70 o 9 1 4 252.15 241.62 10.48 o 11 1 4 146.85 123.35 9.20 o 13 1 4 19.50 29.03 7.27 o 15 1 4 244.58 256.46 22.69 o -14 2 4 67.88 96.62 14.35 o -12 2 4 198.34 213.63 26.21 o -10 2 4 0.28 3.93 5.67 o -8 2 4 581.26 532.50 12.13 o -6 2 4 422.91 348.05 8.17 o -4 2 4 1343.64 1560.29 18.71 o -2 2 4 4881.80 4882.52 56.12 o 0 2 4 1.75 15.99 2.66 o 2 2 4 9485.90 10155.56 201.58 o 4 2 4 692.17 676.22 9.43 o 6 2 4 9340.24 8955.92 210.08 o 8 2 4 3580.38 3353.20 65.53 o 10 2 4 419.14 399.64 22.54 o 12 2 4 1.41 0.00 5.78 o 14 2 4 308.72 336.58 17.17 o -13 3 4 290.22 337.63 22.65 o -11 3 4 29.71 35.21 22.91 o -9 3 4 339.08 341.95 18.96 o -7 3 4 47.29 57.36 6.11 o -5 3 4 31.42 53.85 6.27 o -3 3 4 1543.45 1544.24 26.06 o -1 3 4 2237.55 2297.73 38.64 o 1 3 4 3311.59 3572.33 51.18 o 3 3 4 120.48 152.78 6.80 o 5 3 4 688.90 661.88 23.91 o 7 3 4 1884.05 1815.54 45.02 o 9 3 4 6474.31 6068.68 271.66 o 11 3 4 2.84 0.00 7.62 o 13 3 4 275.24 244.05 20.22 o -12 4 4 42.90 38.75 11.60 o -10 4 4 20.55 17.28 9.53 o -8 4 4 503.83 565.27 42.18 o -6 4 4 594.70 617.38 25.29 o -4 4 4 566.44 589.85 30.11 o -2 4 4 369.62 365.71 14.18 o 0 4 4 1081.19 1069.21 19.73 o 2 4 4 552.92 512.97 18.95 o 4 4 4 129.95 139.68 12.40 o 6 4 4 8.17 5.92 7.50 o 8 4 4 200.86 169.13 23.07 o 10 4 4 93.60 103.82 14.95 o 12 4 4 95.86 108.44 22.80 o -9 5 4 8.10 11.58 10.33 o -7 5 4 517.39 475.86 48.51 o -5 5 4 0.97 5.64 9.72 o -3 5 4 208.23 274.74 29.74 o -1 5 4 498.41 507.85 19.03 o 1 5 4 548.46 607.89 26.32 o 3 5 4 6.07 0.00 7.13 o 5 5 4 384.13 348.08 20.16 o 7 5 4 96.63 100.31 14.41 o 9 5 4 62.65 52.64 14.43 o -15 1 5 27.29 46.53 11.23 o -13 1 5 1574.03 1596.69 40.06 o -11 1 5 308.70 284.52 10.94 o -9 1 5 2351.18 2098.23 40.90 o -7 1 5 10881.28 11445.83 108.73 o -5 1 5 3196.63 3199.48 30.27 o -3 1 5 480.71 403.60 6.81 o -1 1 5 6812.69 7249.38 84.89 o 1 1 5 108258.13 105326.05 1355.75 o 3 1 5 23.26 18.90 3.52 o 5 1 5 3.56 0.26 2.83 o 7 1 5 2852.79 2724.95 28.62 o 9 1 5 767.29 778.88 21.83 o 11 1 5 263.66 226.99 18.30 o 13 1 5 953.67 975.29 34.56 o 15 1 5 3.63 3.55 8.27 o -14 2 5 38.89 41.10 10.57 o -12 2 5 621.05 499.26 22.95 o -10 2 5 124.00 130.19 9.59 o -8 2 5 2.59 0.00 4.06 o -6 2 5 29.34 41.10 3.56 o -4 2 5 541.10 547.59 13.42 o -2 2 5 33.85 37.68 4.36 o 0 2 5 3020.73 3072.91 30.79 o 2 2 5 5747.98 6655.88 57.64 o 4 2 5 4763.21 5429.25 60.94 o 6 2 5 1597.24 1784.16 28.21 o 8 2 5 17.74 30.66 13.77 o 10 2 5 26.97 17.04 8.68 o 12 2 5 614.84 538.53 19.15 o 14 2 5 150.55 154.74 13.18 o -13 3 5 268.69 288.39 24.50 o -11 3 5 17.94 16.18 8.24 o -9 3 5 327.97 335.35 18.61 o -7 3 5 1081.22 1031.97 34.51 o -5 3 5 77.02 53.40 12.48 o -3 3 5 2.41 4.20 3.83 o -1 3 5 81.14 77.57 5.16 o 1 3 5 1600.67 1429.43 20.64 o 3 3 5 1.34 0.46 2.53 o 5 3 5 510.21 469.31 14.47 o 7 3 5 481.16 460.52 26.75 o 9 3 5 44.70 55.81 12.40 o 11 3 5 223.66 257.37 18.59 o 13 3 5 141.05 155.19 21.42 o -12 4 5 3.05 5.00 14.70 o -10 4 5 16.39 12.97 9.58 o -8 4 5 436.81 428.71 36.67 o -6 4 5 136.33 136.54 10.76 o -4 4 5 892.23 875.43 31.05 o -2 4 5 593.71 611.56 18.62 o 0 4 5 61.95 60.19 9.46 o 2 4 5 46.39 49.99 5.93 o 4 4 5 818.44 813.65 25.92 o 6 4 5 6.97 6.27 7.01 o 8 4 5 46.35 30.57 15.80 o 10 4 5 6.22 19.95 10.16 o 12 4 5 63.46 31.77 12.46 o -9 5 5 13.32 0.00 11.51 o -7 5 5 5.19 8.82 9.95 o -5 5 5 82.44 92.34 15.31 o -3 5 5 97.14 112.61 29.46 o -1 5 5 2.67 0.61 6.78 o 1 5 5 104.13 102.65 14.00 o 3 5 5 11.23 10.35 16.57 o 5 5 5 76.43 117.06 45.10 o 7 5 5 151.22 163.11 24.83 o 9 5 5 42.20 48.24 13.40 o -14 0 6 62.58 91.97 12.23 o -12 0 6 2189.10 2257.31 45.28 o -10 0 6 939.37 1066.93 36.89 o -8 0 6 1107.69 967.35 23.32 o -6 0 6 3899.07 3645.96 50.91 o -4 0 6 855.35 779.50 16.45 o -2 0 6 13.66 24.47 4.55 o 0 0 6 2772.92 2802.06 29.47 o 2 0 6 462.03 567.08 11.95 o 4 0 6 58.08 83.36 5.61 o 6 0 6 5315.46 5222.62 88.99 o 8 0 6 200.44 109.16 7.82 o 10 0 6 731.06 631.34 18.86 o 12 0 6 237.27 264.42 23.68 o 14 0 6 278.86 320.37 29.18 o 16 0 6 238.76 276.43 29.74 o -15 1 6 126.44 104.88 13.89 o -13 1 6 210.34 219.14 16.20 o -11 1 6 0.09 8.36 4.10 o -9 1 6 368.06 305.65 10.46 o -7 1 6 1785.07 2091.86 52.03 o -5 1 6 87.40 87.21 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