#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210739.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_2210739_Fobs loop_ _publ_author_name 'Cheng, Kui' 'Liu, Hua-Li' _publ_section_title ; Poly[(\m~3~-5-bromosalicylato)silver(I)] ; _journal_coeditor_code OB2056 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2549 _journal_page_last m2551 _journal_volume 62 _journal_year 2006 _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 95.138 _cell_angle_gamma 90.000 _cell_length_a 7.3160 _cell_length_b 8.1710 _cell_length_c 13.0510 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ob2056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.32 _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 1507.45 1599.35 26.55 o 4 0 0 261.23 246.25 6.18 o 6 0 0 571.18 590.23 15.47 o 8 0 0 487.85 505.61 20.80 o 1 1 0 21618.38 21966.50 288.37 o 3 1 0 9819.36 9694.92 110.08 o 4 1 0 6142.09 6252.13 71.86 o 5 1 0 48.63 55.03 5.89 o 6 1 0 11.52 14.50 2.90 o 7 1 0 12.82 7.07 3.73 o 8 1 0 0.65 0.69 4.87 o 0 2 0 5730.77 5794.71 106.26 o 1 2 0 13059.47 13484.22 152.48 o 2 2 0 9457.73 9571.75 116.75 o 3 2 0 109.86 120.76 3.22 o 4 2 0 6079.04 6427.58 78.41 o 5 2 0 1.56 4.60 2.29 o 6 2 0 238.03 218.66 7.08 o 7 2 0 705.04 692.71 14.83 o 8 2 0 12.23 8.97 4.52 o 1 3 0 22123.12 22838.35 296.41 o 3 3 0 24.31 29.11 2.43 o 4 3 0 2018.75 1866.73 26.94 o 5 3 0 2111.46 2031.09 46.21 o 6 3 0 12.87 12.33 3.31 o 7 3 0 64.40 61.69 5.94 o 8 3 0 28.44 28.24 5.95 o 1 4 0 23.75 30.25 2.43 o 2 4 0 8880.03 8840.54 118.33 o 3 4 0 2527.42 2519.94 32.74 o 4 4 0 306.04 288.83 6.74 o 5 4 0 1540.95 1419.22 22.12 o 6 4 0 86.82 80.29 4.97 o 7 4 0 23.45 33.22 5.39 o 8 4 0 19.42 18.36 5.84 o 1 5 0 3947.23 4122.19 51.50 o 2 5 0 4043.40 4018.10 50.68 o 3 5 0 577.80 606.03 9.97 o 4 5 0 57.44 61.04 3.58 o 5 5 0 667.97 679.53 13.79 o 6 5 0 1275.66 1244.17 22.55 o 7 5 0 28.09 22.27 5.56 o 0 6 0 2940.77 3014.05 50.87 o 1 6 0 268.22 255.68 6.33 o 2 6 0 313.95 308.88 6.72 o 3 6 0 3255.41 3338.05 50.53 o 4 6 0 337.63 371.15 9.24 o 5 6 0 1552.54 1478.70 25.61 o 6 6 0 330.77 319.20 9.71 o 7 6 0 3.01 6.38 4.83 o 1 7 0 19.49 31.24 5.12 o 2 7 0 732.94 770.33 13.50 o 3 7 0 2646.01 2623.10 41.03 o 4 7 0 1559.21 1384.60 24.16 o 5 7 0 94.90 86.75 5.66 o 6 7 0 516.26 525.70 13.32 o 0 8 0 151.73 185.55 8.40 o 1 8 0 1487.44 1458.80 25.06 o 2 8 0 41.15 35.26 3.63 o 3 8 0 265.52 263.23 8.24 o 4 8 0 202.93 220.28 8.24 o 5 8 0 488.66 484.68 12.57 o 1 9 0 0.21 9.90 4.31 o 2 9 0 73.25 66.44 5.50 o 3 9 0 1.48 6.76 4.53 o -7 0 1 9.80 16.68 6.35 o -5 0 1 1079.58 1006.76 24.31 o -3 0 1 31797.15 30930.57 752.57 o -1 0 1 6324.60 6462.20 175.58 o 1 0 1 14916.20 15455.04 351.81 o 3 0 1 241.24 253.52 6.28 o 5 0 1 2794.42 2567.02 95.24 o 7 0 1 59.73 51.65 7.84 o -8 1 1 31.21 29.54 5.62 o -7 1 1 186.96 185.37 7.21 o -6 1 1 2373.23 2337.86 36.96 o -5 1 1 545.96 517.54 8.63 o -4 1 1 100.12 98.96 5.82 o -3 1 1 1895.24 1842.26 23.46 o -2 1 1 53049.33 51125.00 614.11 o -1 1 1 1.22 11.55 1.73 o 0 1 1 11079.27 11537.98 167.89 o 1 1 1 6722.66 6861.38 83.81 o 2 1 1 17.56 21.27 1.64 o 3 1 1 1639.51 1621.11 20.70 o 4 1 1 390.05 373.64 6.24 o 5 1 1 1198.04 1134.53 16.03 o 6 1 1 1056.04 1022.89 16.62 o 7 1 1 6.64 10.33 3.92 o 8 1 1 503.03 525.43 16.54 o -8 2 1 27.09 34.68 5.33 o -7 2 1 232.85 245.39 8.90 o -6 2 1 540.50 477.22 11.04 o -5 2 1 1110.94 1107.20 27.37 o -4 2 1 1436.43 1334.91 18.07 o -3 2 1 9480.86 9414.68 113.74 o -2 2 1 5805.39 5822.26 71.64 o -1 2 1 22999.14 24034.98 272.13 o 0 2 1 2948.38 3143.39 41.52 o 1 2 1 1810.05 1860.51 21.73 o 2 2 1 3955.64 4044.55 50.15 o 3 2 1 561.83 595.89 9.82 o 4 2 1 3144.15 3094.41 36.63 o 5 2 1 304.93 270.33 6.50 o 6 2 1 430.77 411.83 9.62 o 7 2 1 849.88 805.12 26.97 o 8 2 1 108.54 134.92 8.86 o -8 3 1 11.32 23.70 5.25 o -7 3 1 361.05 356.82 10.86 o -6 3 1 26.87 34.21 3.62 o -5 3 1 15.45 16.74 2.81 o -4 3 1 7480.50 7265.02 96.63 o -3 3 1 1800.38 1764.54 26.38 o -1 3 1 48.35 68.03 2.33 o 0 3 1 1074.39 1006.58 13.32 o 1 3 1 12531.35 13019.82 147.09 o 2 3 1 15514.99 16184.54 197.18 o 3 3 1 141.78 153.22 3.55 o 4 3 1 2542.07 2441.32 31.88 o 5 3 1 1161.02 1099.65 17.66 o 6 3 1 198.30 177.47 6.04 o 7 3 1 20.95 31.69 5.07 o 8 3 1 115.38 129.56 8.06 o -8 4 1 132.06 137.33 8.53 o -7 4 1 393.80 406.90 12.49 o -6 4 1 195.05 192.72 7.13 o -5 4 1 841.48 838.98 15.73 o -4 4 1 545.73 528.89 10.75 o -3 4 1 233.13 280.20 7.68 o -2 4 1 1018.00 1030.38 18.71 o -1 4 1 25523.68 26347.86 337.97 o 1 4 1 122.79 138.49 3.24 o 2 4 1 2003.58 2004.14 25.95 o 3 4 1 112.35 140.70 4.03 o 4 4 1 598.53 585.62 10.64 o 5 4 1 59.10 68.13 4.26 o 6 4 1 417.52 403.07 10.20 o 7 4 1 756.28 740.74 17.77 o 8 4 1 9.72 8.38 5.47 o -7 5 1 117.44 105.71 7.62 o -6 5 1 70.02 76.12 5.38 o -5 5 1 3059.37 2980.01 42.77 o -4 5 1 1408.41 1417.06 21.88 o -3 5 1 423.31 418.79 12.45 o -2 5 1 3753.23 3841.00 79.75 o -1 5 1 1418.18 1410.70 18.79 o 0 5 1 1109.59 1105.49 15.36 o 1 5 1 318.56 346.96 7.22 o 2 5 1 952.87 973.78 18.43 o 3 5 1 7805.22 7958.00 107.40 o 4 5 1 38.84 38.17 5.87 o 5 5 1 67.03 62.73 4.47 o 6 5 1 29.94 29.92 4.36 o 7 5 1 28.88 33.87 5.09 o -7 6 1 2.61 1.43 4.58 o -6 6 1 584.25 529.95 12.82 o -5 6 1 940.72 921.43 17.77 o -4 6 1 3.19 8.57 2.86 o -3 6 1 2075.55 2118.91 30.73 o -2 6 1 1210.45 1201.07 17.21 o -1 6 1 6.99 10.71 2.28 o 0 6 1 5550.22 5562.01 109.99 o 1 6 1 1250.30 1238.21 21.11 o 2 6 1 2317.83 2331.45 36.88 o 3 6 1 305.57 307.68 11.57 o 4 6 1 934.59 879.24 16.49 o 5 6 1 74.70 84.99 5.23 o 6 6 1 699.43 700.85 15.22 o -6 7 1 540.12 554.85 13.63 o -5 7 1 203.94 209.12 8.02 o -4 7 1 6.91 10.59 3.53 o -3 7 1 480.45 428.11 10.18 o -2 7 1 273.63 290.73 6.63 o -1 7 1 429.31 418.91 8.59 o 0 7 1 1375.60 1411.61 21.67 o 1 7 1 1938.45 1946.18 32.48 o 2 7 1 232.24 212.37 6.99 o 3 7 1 3555.45 3553.66 61.13 o 4 7 1 799.69 745.23 15.07 o 5 7 1 350.88 349.23 10.00 o 6 7 1 1.63 3.29 5.15 o -5 8 1 4.23 4.74 4.34 o -4 8 1 266.60 271.00 14.44 o -3 8 1 249.70 287.92 8.63 o -2 8 1 343.14 387.27 12.23 o -1 8 1 174.18 187.06 7.09 o 0 8 1 141.61 156.79 6.25 o 1 8 1 843.74 815.85 18.33 o 2 8 1 2509.98 2436.78 39.71 o 3 8 1 164.29 188.69 8.20 o 4 8 1 1517.33 1494.08 29.68 o 5 8 1 48.66 64.86 6.58 o -3 9 1 143.59 146.00 6.95 o -2 9 1 120.42 127.22 13.02 o -1 9 1 316.84 309.60 10.46 o 0 9 1 10.29 4.97 4.75 o 1 9 1 1940.69 2037.33 39.09 o 2 9 1 113.93 107.55 7.63 o 3 9 1 217.59 221.79 9.56 o -8 0 2 666.50 716.75 35.99 o -6 0 2 2010.38 1923.30 39.81 o -4 0 2 232.60 226.78 7.27 o -2 0 2 17069.62 16545.08 436.22 o 0 0 2 3361.39 3404.36 91.83 o 2 0 2 3525.10 3683.92 68.29 o 4 0 2 41.96 38.80 2.75 o 6 0 2 7228.72 7646.79 142.83 o 8 0 2 85.85 99.49 10.64 o -8 1 2 137.09 149.34 8.40 o -7 1 2 21.78 33.80 5.70 o -6 1 2 1709.20 1625.79 27.14 o -5 1 2 6691.64 6535.19 80.44 o -4 1 2 27.50 36.01 2.58 o -3 1 2 9500.77 9483.93 114.38 o -2 1 2 14490.66 15183.64 181.71 o -1 1 2 3.26 41.04 2.87 o 0 1 2 2502.81 2594.59 43.00 o 1 1 2 3863.73 4012.20 46.09 o 2 1 2 5955.93 5878.46 99.61 o 3 1 2 7515.48 7569.85 86.15 o 4 1 2 419.95 419.43 6.54 o 5 1 2 3450.99 3489.44 43.88 o 6 1 2 270.06 249.48 7.06 o 7 1 2 237.96 251.17 11.96 o 8 1 2 121.85 129.72 10.41 o -8 2 2 67.03 77.49 6.26 o -7 2 2 3.16 6.49 3.97 o -6 2 2 93.26 94.26 5.11 o -5 2 2 204.51 199.84 5.65 o -4 2 2 17907.11 18315.76 238.85 o -3 2 2 4351.90 4366.79 53.75 o -2 2 2 3244.43 3207.31 37.27 o -1 2 2 18773.01 19440.29 219.35 o 0 2 2 12.95 22.66 1.05 o 1 2 2 400.01 425.31 5.94 o 2 2 2 663.06 639.92 8.44 o 3 2 2 10.09 14.21 1.96 o 4 2 2 5339.22 5286.46 61.25 o 5 2 2 1441.43 1386.94 19.25 o 6 2 2 857.37 844.50 20.20 o 7 2 2 455.87 489.72 13.19 o 8 2 2 26.89 44.81 6.10 o -8 3 2 89.09 80.08 6.50 o -7 3 2 929.37 925.88 23.57 o -6 3 2 49.90 55.87 4.11 o -5 3 2 76.35 78.23 4.54 o -4 3 2 226.80 216.23 5.75 o -3 3 2 8130.21 8379.89 103.13 o -2 3 2 556.11 478.87 7.43 o -1 3 2 6418.69 6646.40 75.75 o 0 3 2 234.93 261.83 4.10 o 1 3 2 3446.50 3541.70 40.90 o 2 3 2 9530.94 9834.66 111.73 o 3 3 2 21.46 32.76 3.44 o 4 3 2 33.03 34.99 2.50 o 5 3 2 2759.71 2604.23 37.14 o 6 3 2 21.29 22.46 3.59 o 7 3 2 527.04 518.78 13.95 o 8 3 2 134.46 122.66 8.09 o -8 4 2 50.13 49.95 6.69 o -7 4 2 354.08 350.57 18.02 o -6 4 2 450.84 434.09 15.26 o -5 4 2 76.21 78.85 4.24 o -4 4 2 4358.78 4353.08 59.66 o -3 4 2 1564.01 1538.78 20.94 o -2 4 2 795.50 828.94 12.00 o -1 4 2 2403.26 2465.69 31.00 o 0 4 2 7478.50 7894.96 89.96 o 1 4 2 4221.41 4451.13 54.75 o 2 4 2 74.39 82.24 2.55 o 3 4 2 1782.39 1848.08 29.83 o 4 4 2 4168.63 4072.47 61.56 o 5 4 2 18.81 23.21 3.45 o 6 4 2 79.64 80.93 5.19 o 7 4 2 40.07 29.88 5.42 o -7 5 2 336.43 360.15 12.18 o -6 5 2 59.52 69.41 4.88 o -5 5 2 591.28 575.24 12.82 o -4 5 2 984.31 901.10 26.42 o -3 5 2 830.84 816.13 13.58 o -2 5 2 3766.57 3871.45 48.93 o -1 5 2 1184.66 1159.91 17.27 o 0 5 2 13651.20 14059.82 159.48 o 1 5 2 322.52 295.21 5.62 o 2 5 2 11.98 18.45 2.51 o 3 5 2 81.52 86.71 3.83 o 4 5 2 1501.37 1446.56 27.06 o 5 5 2 307.35 292.28 8.19 o 6 5 2 3.32 7.71 3.85 o 7 5 2 346.48 362.12 10.69 o -7 6 2 36.98 34.93 6.25 o -6 6 2 176.33 180.92 7.66 o -5 6 2 438.65 414.77 13.47 o -4 6 2 113.37 123.12 5.50 o -3 6 2 2292.10 2277.38 35.77 o -2 6 2 2070.13 2097.90 28.10 o -1 6 2 626.64 657.33 13.92 o 0 6 2 256.00 261.98 5.24 o 1 6 2 4699.47 4793.33 71.52 o 2 6 2 129.88 118.25 4.44 o 3 6 2 3652.21 3709.70 51.40 o 4 6 2 15.30 20.54 3.41 o 5 6 2 89.95 91.54 5.82 o 6 6 2 288.92 283.92 10.14 o -6 7 2 20.93 17.50 5.78 o -5 7 2 436.62 452.80 11.58 o -4 7 2 17.18 18.70 3.77 o -3 7 2 0.93 11.92 6.00 o -2 7 2 781.77 749.34 13.17 o -1 7 2 302.56 324.30 9.87 o 0 7 2 3415.37 3489.85 53.45 o 1 7 2 2736.61 2822.01 39.92 o 2 7 2 2421.21 2417.40 34.86 o 3 7 2 863.69 867.21 18.58 o 4 7 2 566.19 556.60 14.08 o 5 7 2 10.87 19.81 6.50 o 6 7 2 2.55 -2.51 5.03 o -5 8 2 0.32 5.36 4.35 o -4 8 2 159.76 153.25 7.04 o -3 8 2 2.32 5.61 3.48 o -2 8 2 279.74 308.49 8.85 o -1 8 2 3936.75 3970.75 69.81 o 0 8 2 18.26 22.48 3.53 o 1 8 2 2701.58 2684.44 48.94 o 2 8 2 8.56 11.29 3.73 o 3 8 2 39.63 50.95 5.29 o 4 8 2 88.40 91.43 6.69 o -3 9 2 1.21 1.33 5.59 o -2 9 2 544.03 520.79 21.23 o -1 9 2 9.02 21.07 5.81 o 0 9 2 707.13 658.50 16.78 o 1 9 2 49.94 44.88 5.39 o 2 9 2 2305.98 2334.40 50.15 o 3 9 2 29.74 16.94 5.29 o -7 0 3 452.41 425.44 25.44 o -5 0 3 6183.43 6181.04 115.44 o -3 0 3 3241.13 3099.34 69.98 o -1 0 3 2307.16 2339.52 44.29 o 1 0 3 2474.36 2566.95 42.05 o 3 0 3 38701.95 38843.98 703.72 o 5 0 3 19.06 26.39 5.81 o 7 0 3 826.07 855.23 32.99 o -8 1 3 301.46 349.39 12.42 o -7 1 3 122.49 125.77 6.25 o -6 1 3 756.03 718.71 14.47 o -5 1 3 464.05 436.21 14.95 o -4 1 3 1067.95 1000.32 15.58 o -3 1 3 663.60 652.85 9.64 o -2 1 3 3233.79 3352.00 41.78 o -1 1 3 8380.82 8564.73 97.12 o 0 1 3 16734.56 17006.63 206.34 o 1 1 3 5036.45 5081.97 57.96 o 2 1 3 3476.69 3536.09 40.77 o 3 1 3 1503.04 1481.87 19.46 o 4 1 3 9089.70 9303.70 106.06 o 5 1 3 2.21 7.03 1.91 o 6 1 3 1552.89 1569.12 22.00 o 7 1 3 458.46 459.26 12.63 o 8 1 3 13.64 18.12 5.38 o -8 2 3 13.98 14.55 4.97 o -7 2 3 315.20 323.94 9.68 o -6 2 3 713.46 677.68 14.06 o -5 2 3 1976.27 1873.62 27.64 o -4 2 3 8112.41 7949.58 96.93 o -3 2 3 1809.48 1862.04 25.88 o -2 2 3 932.92 935.82 14.95 o -1 2 3 2338.17 2515.65 29.30 o 0 2 3 2279.56 2362.80 29.70 o 1 2 3 6009.52 6307.69 76.47 o 2 2 3 5421.47 5482.12 62.77 o 3 2 3 8456.65 8441.99 96.21 o 4 2 3 3688.12 3694.63 46.77 o 5 2 3 3129.26 3113.62 39.91 o 6 2 3 56.89 66.82 4.43 o 7 2 3 362.64 385.56 12.50 o 8 2 3 2.66 2.44 5.02 o -8 3 3 28.43 16.39 5.26 o -7 3 3 54.48 62.01 5.52 o -6 3 3 3346.54 3280.32 51.09 o -5 3 3 30.23 31.73 4.80 o -4 3 3 342.13 310.32 11.74 o -3 3 3 689.06 669.55 10.23 o -2 3 3 1944.34 2004.31 24.05 o -1 3 3 6505.15 6626.19 75.67 o 0 3 3 1142.94 1199.40 14.67 o 1 3 3 8.55 13.98 1.73 o 2 3 3 17893.52 18217.15 205.70 o 3 3 3 804.16 765.15 10.47 o 4 3 3 3381.69 3387.76 40.22 o 5 3 3 222.23 247.36 15.46 o 6 3 3 4.65 11.15 3.54 o 7 3 3 201.31 212.98 8.99 o 8 3 3 693.86 760.15 33.03 o -8 4 3 35.21 26.52 5.92 o -7 4 3 394.42 429.84 14.79 o -6 4 3 1.32 2.39 3.95 o -5 4 3 34.12 37.23 3.83 o -4 4 3 61.89 57.60 3.54 o -3 4 3 2761.68 2754.78 38.51 o -2 4 3 6279.77 6519.20 74.97 o -1 4 3 1553.15 1525.57 21.89 o 0 4 3 3442.59 3590.39 41.80 o 1 4 3 5407.43 5656.83 65.00 o 2 4 3 127.37 114.21 3.00 o 3 4 3 37.12 39.98 3.00 o 4 4 3 574.89 557.61 10.44 o 5 4 3 3573.97 3486.71 59.67 o 6 4 3 1380.81 1228.49 22.02 o 7 4 3 102.45 110.80 6.87 o -7 5 3 305.29 321.30 12.53 o -6 5 3 79.08 91.42 5.39 o -5 5 3 569.48 535.16 11.17 o -4 5 3 195.24 213.66 7.06 o -3 5 3 3431.85 3418.69 47.32 o -2 5 3 2.55 20.24 2.96 o -1 5 3 281.94 281.43 5.43 o 0 5 3 267.53 297.97 5.57 o 1 5 3 11442.59 11587.47 170.71 o 2 5 3 2052.01 2098.49 29.85 o 3 5 3 13.46 17.14 3.32 o 4 5 3 1182.60 1132.32 19.72 o 5 5 3 1239.69 1116.42 20.07 o 6 5 3 555.44 541.81 14.11 o 7 5 3 12.01 19.07 5.19 o -6 6 3 26.96 34.51 4.91 o -5 6 3 338.65 345.66 8.97 o -4 6 3 227.39 220.66 6.75 o -3 6 3 630.50 622.25 12.51 o -2 6 3 5835.38 5874.04 73.74 o -1 6 3 719.26 701.77 11.14 o 0 6 3 2607.15 2741.93 35.31 o 1 6 3 817.68 790.03 13.16 o 2 6 3 70.46 75.07 3.71 o 3 6 3 2090.22 2069.25 33.67 o 4 6 3 141.93 170.52 7.31 o 5 6 3 56.57 70.57 5.67 o 6 6 3 625.30 598.44 15.49 o -6 7 3 28.34 26.64 7.02 o -5 7 3 36.34 48.26 5.65 o -4 7 3 12.04 18.76 3.95 o -3 7 3 2677.68 2701.19 39.11 o -2 7 3 165.18 184.85 5.78 o -1 7 3 2600.10 2523.03 45.89 o 0 7 3 1863.59 1801.07 30.07 o 1 7 3 406.12 412.50 9.91 o 2 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