#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014709.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_2014709_Fobs loop_ _publ_author_name 'Gao, Shan' 'Lu, Zhen-Zhong' 'Huo, Li-Hua' 'Zhu, Zhi-Biao' 'Zhao, Hui' _publ_section_title ; Poly[disilver(I)-\m~8~-1,5-naphthalenedisulfonato] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m22 _journal_page_last m24 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.353 _cell_angle_beta 106.910 _cell_angle_gamma 92.792 _cell_length_a 5.2082 _cell_length_b 7.3705 _cell_length_c 7.8068 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file jz1673Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs19 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.25 _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' 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 1 0 0 2467.77 2448.16 63.15 o 2 0 0 2282.78 2435.72 2.01 o 3 0 0 1988.10 1981.04 41.14 o 4 0 0 81.66 87.31 1.43 o 5 0 0 992.55 1024.45 32.88 o 6 0 0 47.22 43.89 1.53 o -6 1 0 456.04 489.49 2.49 o -5 1 0 76.20 82.50 2.71 o -4 1 0 649.96 658.66 20.81 o -3 1 0 1758.01 1894.47 36.26 o -2 1 0 23.72 19.84 0.77 o -1 1 0 2898.26 2909.12 28.40 o 1 1 0 4024.34 4107.02 1.50 o 2 1 0 101.61 95.02 0.38 o 3 1 0 2056.57 2219.19 44.77 o 4 1 0 122.79 119.07 6.19 o 5 1 0 495.38 503.11 15.40 o 6 1 0 519.92 488.30 1.66 o -6 2 0 38.46 37.96 0.75 o -5 2 0 1277.79 1392.70 2.58 o -4 2 0 172.51 166.00 6.06 o -3 2 0 4426.77 4601.36 74.79 o -2 2 0 2589.53 2546.63 20.65 o -1 2 0 164.42 139.87 1.53 o 0 2 0 11053.55 9623.54 37.96 o 1 2 0 187.06 153.53 5.29 o 2 2 0 4293.00 4816.60 116.37 o 3 2 0 1546.80 1459.24 2.38 o 4 2 0 10.01 6.71 0.45 o 5 2 0 465.11 387.66 17.82 o 6 2 0 0.00 2.51 1.21 o -6 3 0 401.77 416.97 1.58 o -5 3 0 166.96 178.05 2.38 o -4 3 0 382.48 380.27 11.55 o -3 3 0 66.25 61.69 2.17 o -2 3 0 1802.26 1850.67 8.34 o -1 3 0 3975.22 3942.56 66.64 o 0 3 0 599.97 539.29 18.68 o 1 3 0 1391.95 1389.14 53.17 o 2 3 0 11.58 11.85 0.29 o 3 3 0 1408.03 1431.37 2.22 o 5 3 0 123.75 121.18 10.67 o -6 4 0 42.02 43.02 1.69 o -5 4 0 692.77 746.16 23.71 o -4 4 0 388.03 387.01 1.03 o -3 4 0 1505.78 1545.60 31.48 o -2 4 0 1123.59 1048.92 29.50 o -1 4 0 575.14 602.49 29.12 o 0 4 0 4076.93 4175.41 213.41 o 2 4 0 384.28 387.94 0.69 o 3 4 0 1.09 4.28 0.54 o 4 4 0 32.63 29.61 0.75 o 5 4 0 186.69 206.31 7.81 o -5 5 0 27.89 26.62 0.83 o -4 5 0 650.59 637.55 13.04 o -3 5 0 8.64 7.49 0.39 o -2 5 0 688.88 655.80 18.93 o -1 5 0 1430.21 1482.36 51.13 o 0 5 0 552.75 530.92 20.90 o 1 5 0 1985.30 2083.77 35.32 o 2 5 0 3.70 5.63 1.55 o 3 5 0 522.42 540.12 16.77 o 5 5 0 6.75 5.54 0.85 o -5 6 0 387.65 361.31 10.09 o -4 6 0 121.97 110.00 4.14 o -3 6 0 322.68 300.04 17.24 o -2 6 0 449.88 376.24 2.68 o -1 6 0 1.92 2.43 0.42 o 0 6 0 201.07 201.13 9.33 o 1 6 0 0.17 1.40 1.35 o 2 6 0 338.29 336.58 7.42 o 3 6 0 2.46 2.45 0.53 o 4 6 0 10.89 9.50 0.83 o -4 7 0 294.18 271.07 14.38 o -3 7 0 97.23 91.13 0.75 o -2 7 0 892.16 816.43 36.99 o -1 7 0 480.67 460.60 26.07 o 0 7 0 51.77 53.06 4.28 o 1 7 0 685.26 770.39 73.78 o 2 7 0 10.36 12.06 1.61 o 3 7 0 143.28 155.32 10.71 o -3 8 0 105.08 100.86 4.38 o -2 8 0 86.94 86.87 3.62 o -1 8 0 6.51 8.06 1.92 o 0 8 0 1.56 2.60 0.78 o 1 8 0 1.23 -0.15 0.68 o 2 8 0 5.93 5.90 0.62 o 3 8 0 18.33 17.45 3.27 o -2 9 0 195.50 228.43 1.36 o -1 9 0 64.53 69.45 7.93 o 0 9 0 22.25 23.02 3.85 o 1 9 0 156.04 166.75 14.83 o -1 -9 1 138.30 134.80 24.57 o 0 -9 1 168.98 186.92 22.78 o 1 -9 1 21.47 13.52 2.03 o 2 -9 1 169.36 192.04 8.52 o -3 -8 1 1.92 3.45 0.66 o -2 -8 1 66.06 72.31 6.50 o -1 -8 1 0.37 0.90 0.58 o 0 -8 1 82.69 73.67 4.92 o 1 -8 1 25.57 25.29 2.15 o 2 -8 1 100.63 90.47 5.83 o 3 -8 1 142.38 153.58 3.65 o -4 -7 1 45.45 52.61 5.61 o -3 -7 1 316.25 350.36 15.11 o -2 -7 1 32.80 32.46 4.13 o -1 -7 1 564.51 543.04 26.96 o 0 -7 1 974.00 917.84 3.47 o 1 -7 1 21.08 17.24 3.45 o 2 -7 1 99.63 103.19 3.68 o 3 -7 1 39.42 43.39 0.97 o 4 -7 1 83.78 77.67 9.60 o -4 -6 1 42.03 46.77 0.91 o -3 -6 1 4.64 7.46 0.89 o -2 -6 1 196.80 212.47 4.86 o -1 -6 1 14.53 12.31 0.46 o 0 -6 1 614.63 592.35 24.01 o 1 -6 1 264.14 262.13 1.79 o 2 -6 1 403.82 373.38 6.36 o 3 -6 1 811.56 750.50 25.27 o 4 -6 1 5.95 7.18 0.76 o 5 -6 1 188.95 175.32 5.25 o -5 -5 1 281.12 244.87 1.47 o -4 -5 1 58.86 55.07 1.49 o -3 -5 1 593.27 576.47 20.67 o -2 -5 1 20.42 21.76 0.79 o -1 -5 1 338.29 281.33 19.27 o 0 -5 1 1403.38 1394.46 34.27 o 1 -5 1 347.90 312.79 1.97 o 2 -5 1 770.77 755.41 44.03 o 3 -5 1 6.46 11.12 0.61 o 4 -5 1 129.63 127.26 6.30 o 5 -5 1 47.43 49.67 1.67 o -5 -4 1 108.53 115.57 6.76 o -4 -4 1 108.79 100.10 0.83 o -3 -4 1 734.48 768.35 17.06 o -2 -4 1 2162.70 2168.89 10.02 o -1 -4 1 418.98 466.54 0.95 o 0 -4 1 1843.14 1730.41 10.07 o 1 -4 1 1443.90 1359.47 49.97 o 2 -4 1 153.29 134.40 9.14 o 3 -4 1 2041.12 2050.61 118.59 o 4 -4 1 121.35 119.48 1.44 o 5 -4 1 388.29 376.33 14.83 o -6 -3 1 84.75 76.62 5.45 o -5 -3 1 425.79 340.93 48.53 o -4 -3 1 3.51 2.91 0.51 o -3 -3 1 1732.03 1849.59 104.88 o -2 -3 1 24.26 28.47 0.43 o -1 -3 1 334.40 288.16 1.55 o 0 -3 1 461.02 405.04 2.63 o 1 -3 1 564.80 545.61 6.00 o 2 -3 1 616.85 557.51 8.18 o 3 -3 1 295.79 307.21 5.97 o 4 -3 1 561.65 512.48 48.57 o 5 -3 1 119.53 105.80 3.41 o 6 -3 1 314.30 326.06 2.35 o -6 -2 1 0.14 5.31 1.60 o -5 -2 1 404.19 436.41 17.50 o -4 -2 1 638.66 687.96 19.75 o -2 -2 1 4988.17 4873.60 24.00 o -1 -2 1 1140.15 1167.48 0.94 o 0 -2 1 8812.00 7769.67 96.52 o 2 -2 1 457.47 498.11 6.87 o 3 -2 1 3022.46 3083.73 81.77 o 4 -2 1 973.10 935.27 29.97 o 5 -2 1 165.29 170.80 1.00 o 6 -2 1 167.77 160.71 1.20 o -6 -1 1 111.42 120.31 3.83 o -5 -1 1 240.73 242.55 6.80 o -4 -1 1 1.93 9.25 1.57 o -3 -1 1 1076.38 1109.26 29.12 o -2 -1 1 35.08 33.03 0.26 o -1 -1 1 1055.61 1063.05 5.97 o 0 -1 1 506.17 481.22 2.46 o 1 -1 1 1377.60 1433.97 10.58 o 2 -1 1 1256.20 1316.15 7.44 o 3 -1 1 1011.57 864.97 0.87 o 4 -1 1 606.70 592.99 1.35 o 5 -1 1 13.27 9.30 1.28 o 6 -1 1 428.19 447.01 22.58 o -6 0 1 5.45 5.91 0.52 o -5 0 1 850.66 945.98 1.70 o -4 0 1 1238.49 1302.81 37.75 o -3 0 1 2333.02 2244.15 192.21 o -2 0 1 5680.57 5546.04 368.41 o -1 0 1 3135.48 3161.85 0.99 o 1 0 1 10149.06 10015.85 2.77 o 2 0 1 693.34 808.22 1.01 o 3 0 1 2164.20 2236.37 52.44 o 4 0 1 344.37 332.69 1.79 o 5 0 1 252.99 284.06 1.34 o 6 0 1 114.45 106.63 3.95 o -6 1 1 127.77 122.26 5.69 o -5 1 1 233.61 204.86 19.73 o -4 1 1 303.40 308.26 9.84 o -3 1 1 1671.85 1827.19 48.49 o -2 1 1 57.96 83.59 1.34 o -1 1 1 286.87 283.80 11.08 o 0 1 1 158.98 208.64 9.22 o 1 1 1 2559.64 2559.93 1.39 o 2 1 1 3365.44 3641.12 2.95 o 3 1 1 525.34 534.97 17.29 o 4 1 1 1253.98 1331.71 40.94 o 5 1 1 3.28 2.03 0.24 o 6 1 1 350.63 354.70 25.07 o -6 2 1 14.29 18.94 0.56 o -5 2 1 314.35 321.73 5.70 o -4 2 1 1542.70 1618.11 37.66 o -3 2 1 778.47 843.85 20.48 o -2 2 1 4972.69 4905.52 26.09 o -1 2 1 201.57 181.89 4.35 o 0 2 1 2044.63 1993.60 1.17 o 1 2 1 4065.35 4389.03 41.91 o 2 2 1 658.76 649.85 1.03 o 3 2 1 1303.99 1259.02 1.76 o 4 2 1 220.72 196.08 5.36 o 5 2 1 88.41 106.14 1.01 o -6 3 1 31.41 32.22 0.62 o -5 3 1 16.68 20.47 0.52 o -4 3 1 538.70 514.99 22.72 o -3 3 1 946.81 975.55 10.98 o -2 3 1 153.36 140.50 3.45 o -1 3 1 5236.44 5144.57 87.92 o 0 3 1 412.18 437.92 21.67 o 1 3 1 2034.81 2038.61 23.91 o 2 3 1 1082.85 1188.68 1.56 o 3 3 1 214.09 229.47 1.04 o 4 3 1 883.12 939.82 2.50 o 5 3 1 37.82 35.45 0.66 o -6 4 1 0.37 1.97 0.45 o -5 4 1 380.26 321.97 30.95 o -4 4 1 1178.82 1228.25 20.75 o -3 4 1 13.46 13.74 0.26 o -2 4 1 1441.90 1254.62 40.90 o -1 4 1 60.12 57.45 1.42 o 0 4 1 626.38 591.75 12.11 o 1 4 1 916.59 951.11 1.56 o 2 4 1 451.76 441.30 9.58 o 4 4 1 53.70 49.88 0.86 o 5 4 1 77.74 85.09 1.11 o -5 5 1 1.14 2.05 0.68 o -4 5 1 707.87 696.51 42.00 o -3 5 1 513.22 481.75 12.05 o -2 5 1 231.95 206.58 5.61 o -1 5 1 1383.78 1376.11 71.15 o 0 5 1 87.72 81.76 6.88 o 1 5 1 2464.24 2518.52 40.72 o 2 5 1 1660.26 1767.17 21.19 o 3 5 1 13.21 11.97 0.73 o 4 5 1 253.02 261.89 1.49 o -5 6 1 102.35 101.58 4.99 o -4 6 1 271.13 272.84 4.91 o -3 6 1 3.53 5.17 0.81 o -2 6 1 520.35 507.35 9.21 o -1 6 1 2.66 3.97 1.29 o 0 6 1 40.59 38.72 3.20 o 1 6 1 91.74 88.46 4.28 o 2 6 1 117.41 113.17 0.69 o 3 6 1 77.70 86.74 6.86 o 4 6 1 136.27 135.38 1.43 o -4 7 1 323.67 307.04 3.21 o -3 7 1 384.37 341.58 18.33 o -2 7 1 280.63 292.11 10.35 o -1 7 1 802.05 800.49 60.54 o 0 7 1 100.81 101.42 6.64 o 1 7 1 317.25 324.98 12.38 o 2 7 1 282.00 302.62 14.30 o 3 7 1 20.89 27.33 6.68 o -3 8 1 18.01 12.91 0.59 o -2 8 1 50.13 56.17 2.03 o -1 8 1 48.85 58.22 1.03 o 0 8 1 124.89 138.67 17.24 o 1 8 1 0.03 6.23 4.00 o 2 8 1 52.18 58.10 3.15 o -2 9 1 33.54 39.37 1.02 o -1 9 1 191.59 217.58 3.15 o 0 9 1 14.39 18.53 1.05 o 1 9 1 117.08 133.15 19.46 o -1 -9 2 0.17 2.07 0.69 o 0 -9 2 200.56 200.34 28.26 o 1 -9 2 44.64 50.22 12.79 o 2 -9 2 52.56 48.31 7.22 o -3 -8 2 13.20 18.38 3.86 o -2 -8 2 45.03 50.23 8.05 o -1 -8 2 54.48 57.24 5.19 o 0 -8 2 23.44 22.41 0.77 o 1 -8 2 183.65 157.91 22.28 o 2 -8 2 2.46 -0.34 1.95 o 3 -8 2 338.77 329.01 2.10 o -4 -7 2 100.18 102.49 19.01 o -3 -7 2 105.17 98.23 12.84 o -2 -7 2 205.82 218.39 18.54 o -1 -7 2 0.46 0.25 0.90 o 0 -7 2 694.45 690.15 20.56 o 1 -7 2 89.42 94.95 12.25 o 2 -7 2 291.53 264.04 21.47 o 3 -7 2 52.04 62.10 2.10 o 4 -7 2 9.85 6.18 0.69 o -5 -6 2 12.00 12.62 0.92 o -4 -6 2 145.62 143.44 10.62 o -3 -6 2 33.46 33.67 0.78 o -2 -6 2 195.02 211.60 8.85 o -1 -6 2 204.92 228.46 1.06 o 0 -6 2 442.23 408.00 11.18 o 1 -6 2 1925.79 1883.58 128.56 o 2 -6 2 344.47 330.42 21.94 o 3 -6 2 634.98 609.89 12.29 o 4 -6 2 150.74 144.66 6.11 o -5 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355.46 o -3 -2 2 132.39 126.49 4.87 o -1 -2 2 5934.90 5408.79 70.07 o 0 -2 2 2106.53 2137.32 15.59 o 1 -2 2 13281.73 12528.75 76.57 o 2 -2 2 940.69 924.29 34.85 o 3 -2 2 543.49 565.47 4.64 o 4 -2 2 263.82 248.48 2.37 o 5 -2 2 67.85 76.81 0.91 o -6 -1 2 30.22 27.54 1.08 o -5 -1 2 373.03 330.88 31.37 o -4 -1 2 9.95 10.40 1.15 o -3 -1 2 1163.00 1258.68 10.88 o -2 -1 2 1318.31 1384.37 32.84 o -1 -1 2 2020.97 1837.27 0.80 o 0 -1 2 290.77 261.51 4.03 o 1 -1 2 686.91 654.42 13.55 o 2 -1 2 4016.62 4083.39 112.40 o 3 -1 2 86.70 93.89 0.46 o 4 -1 2 2010.39 2121.96 2.81 o -6 0 2 373.49 391.27 6.56 o -5 0 2 68.59 56.37 20.30 o -4 0 2 2799.71 3034.20 109.18 o -3 0 2 74.48 67.15 2.37 o -2 0 2 8234.09 6319.03 1643.40 o -1 0 2 3151.77 2902.39 2.00 o 0 0 2 422.07 468.92 3.33 o 1 0 2 6945.80 7368.55 2.77 o 2 0 2 30.45 22.48 0.43 o 3 0 2 1403.39 1401.67 1.69 o 4 0 2 397.81 393.92 1.40 o 5 0 2 30.05 33.55 1.29 o -6 1 2 80.21 73.16 8.61 o -5 1 2 580.95 620.08 23.67 o -4 1 2 1.56 2.03 0.44 o -3 1 2 1153.27 1211.38 1.48 o -2 1 2 50.13 47.87 2.69 o -1 1 2 12912.37 13373.25 5.86 o 0 1 2 2641.35 2757.77 66.60 o 1 1 2 365.54 362.24 9.62 o 2 1 2 1630.12 1614.18 30.55 o 3 1 2 15.23 14.43 2.21 o 4 1 2 1454.41 1533.32 78.18 o 5 1 2 214.66 195.74 13.66 o -6 2 2 263.94 270.97 0.76 o -5 2 2 97.75 107.35 2.63 o -4 2 2 1545.54 1655.05 9.08 o -3 2 2 528.32 524.85 15.05 o -2 2 2 4551.49 4778.45 105.90 o -1 2 2 1027.42 1010.68 14.90 o 0 2 2 750.57 804.27 6.87 o 1 2 2 1806.37 1748.76 1.49 o 2 2 2 14.82 17.20 0.86 o 3 2 2 393.05 367.02 1.12 o 4 2 2 3.05 4.08 1.22 o 5 2 2 94.04 96.78 10.49 o -6 3 2 269.26 288.18 1.70 o -5 3 2 281.38 326.42 1.02 o -4 3 2 546.09 521.15 12.83 o -3 3 2 1957.54 2073.00 16.46 o -2 3 2 235.00 230.22 2.99 o -1 3 2 3637.16 3819.77 55.59 o 0 3 2 2370.41 2496.80 24.57 o 1 3 2 1149.80 1208.09 59.76 o 2 3 2 1773.03 1868.39 2.20 o 3 3 2 72.82 77.00 0.73 o 4 3 2 568.84 570.75 6.45 o 5 3 2 175.78 184.26 6.55 o -6 4 2 542.90 568.84 2.49 o -5 4 2 24.70 25.46 1.88 o -4 4 2 320.30 334.34 6.66 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