#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:01 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180857 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018832.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_2018832_Fobs loop_ _publ_author_name 'Yuan, Shuai' 'Liu, Shan-Shan' 'Lu, Hai-Feng' 'Xu, Meng-Zhen' 'Sun, Di' _publ_section_title ; A two-dimensional silver--iodide organic network constructed from a unique [Ag~6~I~6~] hexagonal prism-based one-dimensional column motif ; _journal_coeditor_code SF3192 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 216 _journal_page_last 218 _journal_volume 69 _journal_year 2013 _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 97.621 _cell_angle_gamma 90.000 _cell_length_a 12.8095 _cell_length_b 4.5408 _cell_length_c 18.7877 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file sf3192Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.26 _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 4 0 0 934.03 1068.53 62.21 o 6 0 0 1331.80 1218.00 77.54 o 8 0 0 34879.51 36323.22 1004.60 o 10 0 0 33041.02 35284.06 1006.97 o 12 0 0 3384.67 3563.51 197.85 o 14 0 0 103.36 295.70 82.08 o 0 1 0 411.77 198.72 34.78 o 1 1 0 1918.18 1502.97 45.70 o 2 1 0 3991.09 4083.23 92.59 o 3 1 0 2822.43 2517.80 46.69 o 4 1 0 199799.44 203699.31 2566.54 o 5 1 0 11693.17 10667.47 158.62 o 6 1 0 33867.75 35369.60 554.30 o 7 1 0 296.00 295.56 24.24 o 8 1 0 2888.00 3022.13 127.36 o 9 1 0 19.50 -0.41 18.16 o 10 1 0 4.18 -13.95 22.73 o 11 1 0 208.23 248.10 48.49 o 12 1 0 74.47 8.08 28.20 o 13 1 0 231.94 195.03 61.77 o 14 1 0 7663.36 7661.31 242.35 o 0 2 0 202643.23 188584.77 4985.19 o 1 2 0 12070.70 11239.74 221.70 o 2 2 0 1348.71 1239.91 33.43 o 3 2 0 2773.46 2855.98 71.15 o 4 2 0 2089.23 2361.33 53.30 o 5 2 0 1.18 78.74 401.21 o 6 2 0 1167.04 1165.87 63.19 o 7 2 0 996.29 879.35 45.02 o 8 2 0 13769.24 13913.66 256.31 o 10 2 0 14317.96 14395.38 338.79 o 11 2 0 49.71 184.72 418.28 o 12 2 0 1539.10 1672.00 423.42 o 13 2 0 21.83 30.36 36.13 o 14 2 0 24.10 149.79 53.23 o 0 3 0 14.33 48.82 33.70 o 1 3 0 1350.14 1167.29 65.50 o 2 3 0 185.62 208.18 25.34 o 3 3 0 97.27 149.41 32.00 o 4 3 0 31114.68 30875.64 495.80 o 5 3 0 14756.12 14092.05 257.75 o 6 3 0 6265.10 5731.19 314.95 o 7 3 0 1614.82 1517.45 79.05 o 8 3 0 742.02 738.86 127.36 o 9 3 0 2.83 4.21 26.05 o 10 3 0 1.89 2024.53 1033.76 o 11 3 0 506.97 605.38 366.87 o 12 3 0 87.86 133.65 104.22 o 0 4 0 15221.57 14278.43 499.17 o 1 4 0 4590.14 4329.38 218.70 o 2 4 0 863.57 911.93 72.92 o 3 4 0 2016.43 2013.17 124.74 o 4 4 0 85.85 176.28 42.45 o 5 4 0 5.07 14.61 74.41 o 6 4 0 0.29 405.64 606.30 o 7 4 0 479.62 462.41 88.43 o 8 4 0 1566.69 1517.74 192.02 o 9 4 0 3277.77 3405.67 1185.28 o 10 4 0 1412.42 3854.02 1345.66 o 0 5 0 42.17 92.66 65.66 o 1 5 0 91.73 60.30 41.51 o 2 5 0 84.52 191.14 52.43 o 3 5 0 159.29 187.61 50.43 o 4 5 0 1411.43 1258.81 98.88 o 5 5 0 3498.06 3965.04 239.54 o -15 0 1 1863.03 1873.55 173.88 o -13 0 1 120.12 83.81 49.25 o -11 0 1 94.10 54.86 39.31 o -9 0 1 64329.32 63686.05 1701.83 o -7 0 1 7951.75 8092.51 275.61 o -5 0 1 12871.41 12984.40 379.07 o -3 0 1 294.84 261.95 46.22 o 1 0 1 109992.50 112642.02 3027.83 o 3 0 1 87809.23 93652.73 1724.03 o 5 0 1 1154.89 872.47 34.36 o 7 0 1 7.30 32.40 22.90 o 9 0 1 30909.09 30278.13 866.58 o 11 0 1 120.63 200.88 57.67 o 13 0 1 631.38 481.67 91.15 o -14 1 1 267.95 250.95 60.86 o -13 1 1 6018.20 6349.27 206.66 o -12 1 1 13.59 19.99 31.26 o -11 1 1 6600.48 7094.64 207.54 o -10 1 1 308.95 371.74 49.11 o -9 1 1 169.59 127.20 30.59 o -8 1 1 10.06 5.05 11.52 o -7 1 1 929.14 1095.72 43.22 o -6 1 1 204.36 174.05 52.03 o -5 1 1 122104.16 123476.16 1550.18 o -4 1 1 8262.03 7569.03 195.81 o -3 1 1 28473.22 30421.85 398.00 o -2 1 1 9331.14 7952.90 205.86 o -1 1 1 36555.68 39186.18 709.17 o 0 1 1 3214.86 2969.57 199.36 o 1 1 1 60.17 57.81 11.72 o 2 1 1 3373.05 2801.86 57.84 o 3 1 1 8452.75 8956.51 130.16 o 4 1 1 935.92 1002.62 51.69 o 5 1 1 135444.55 135578.41 3159.14 o 7 1 1 6907.39 7011.51 140.12 o 8 1 1 1383.96 1272.26 49.44 o 9 1 1 86.28 55.24 24.89 o 10 1 1 77.21 108.26 34.13 o 11 1 1 597.10 636.49 77.33 o 12 1 1 29.79 28.58 30.64 o 13 1 1 1961.27 1685.75 218.91 o 14 1 1 242.68 205.22 59.00 o -14 2 1 3.02 411.26 862.04 o -13 2 1 51.13 92.67 42.56 o -12 2 1 139.88 158.75 108.85 o -11 2 1 197.58 205.03 70.25 o -10 2 1 1522.65 1541.39 268.90 o -9 2 1 27775.11 27949.23 468.96 o -8 2 1 2415.85 2314.92 288.16 o -7 2 1 3732.84 3482.48 113.37 o -6 2 1 5226.00 4779.68 92.03 o -5 2 1 5180.23 5018.65 91.41 o -4 2 1 72.15 57.67 29.98 o -3 2 1 336.83 350.12 22.20 o -2 2 1 356.68 362.60 135.65 o -1 2 1 49022.64 49057.35 906.04 o 0 2 1 26836.05 24550.66 498.52 o 1 2 1 58543.48 59108.32 908.11 o 2 2 1 732.42 725.76 27.06 o 3 2 1 19568.78 19753.71 447.57 o 4 2 1 1918.37 1974.28 56.54 o 5 2 1 2063.48 2029.17 51.02 o 6 2 1 3.96 755.77 524.87 o 7 2 1 612.01 655.03 43.40 o 9 2 1 13589.40 13631.58 317.93 o 11 2 1 15.83 24.18 74.49 o 12 2 1 850.94 704.49 70.48 o 13 2 1 402.40 318.81 144.89 o -12 3 1 5.42 88.42 93.31 o -11 3 1 1402.48 1228.36 623.04 o -9 3 1 163.23 120.50 113.64 o -8 3 1 2.76 16.63 24.35 o -7 3 1 0.39 579.52 645.18 o -6 3 1 373.70 313.45 35.06 o -5 3 1 21678.01 21262.53 570.37 o -4 3 1 16398.19 16106.06 283.19 o -3 3 1 1906.59 1834.66 158.31 o -2 3 1 6710.24 6318.12 136.13 o -1 3 1 7692.38 7185.57 193.87 o 0 3 1 69.29 62.58 24.06 o 1 3 1 455.60 453.25 45.49 o 2 3 1 454.12 403.58 42.74 o 3 3 1 4272.43 4188.60 100.16 o 4 3 1 7115.57 7229.81 240.03 o 5 3 1 19052.87 18476.25 316.51 o 6 3 1 1252.28 1291.11 71.64 o 7 3 1 1578.00 1764.29 264.79 o 8 3 1 2795.65 2934.28 385.74 o 9 3 1 17.91 71.87 32.95 o 10 3 1 215.13 267.19 71.99 o 11 3 1 556.67 617.87 221.18 o 12 3 1 96.48 100.64 67.99 o -10 4 1 971.55 1129.66 1001.57 o -9 4 1 2186.91 2302.01 810.96 o -8 4 1 1162.43 1466.68 653.93 o -7 4 1 363.54 373.67 83.22 o -6 4 1 2760.80 2574.24 170.42 o -5 4 1 917.52 750.25 66.98 o -4 4 1 55.75 90.02 36.10 o -3 4 1 79.88 57.34 32.00 o -2 4 1 118.49 211.55 45.10 o -1 4 1 4576.28 4346.00 182.30 o 0 4 1 11488.05 11735.07 305.76 o 1 4 1 2407.08 2257.08 109.08 o 2 4 1 341.34 334.28 99.79 o 3 4 1 2303.25 2414.91 111.81 o 4 4 1 792.39 846.58 96.44 o 5 4 1 27.01 10.84 45.22 o 6 4 1 14.66 -49.48 32.99 o 7 4 1 584.79 -43.20 589.24 o 8 4 1 58.15 1452.57 865.71 o 9 4 1 1258.46 4596.40 793.57 o 10 4 1 1207.62 3915.36 1248.24 o -5 5 1 908.57 780.18 121.17 o -4 5 1 2654.94 2945.86 143.43 o -3 5 1 5.38 43.12 39.54 o -2 5 1 1788.90 1654.38 113.29 o -1 5 1 505.89 333.09 61.55 o 0 5 1 80.45 7.83 36.20 o 1 5 1 7.82 -2.58 47.30 o 2 5 1 127.97 85.24 99.03 o 3 5 1 681.68 788.08 83.00 o 4 5 1 1045.64 1156.44 167.18 o 5 5 1 374.15 296.78 89.42 o -14 0 2 944.29 1043.26 125.71 o -12 0 2 12.54 37.37 39.53 o -10 0 2 1479.72 1477.63 110.59 o -8 0 2 2854.56 2569.92 132.84 o -6 0 2 112663.60 115949.55 2132.42 o -4 0 2 401.33 537.10 35.64 o 0 0 2 34746.83 35962.29 1006.76 o 2 0 2 6439.77 7349.11 277.55 o 4 0 2 33630.85 36239.23 690.17 o 6 0 2 7000.94 6687.02 251.64 o 8 0 2 1788.28 1582.17 106.70 o 10 0 2 5403.83 5963.87 252.93 o 12 0 2 3974.58 3985.13 211.24 o 14 0 2 525.31 912.15 121.39 o -14 1 2 2363.65 2606.49 426.05 o -13 1 2 441.03 459.90 108.54 o -12 1 2 817.64 937.72 89.31 o -11 1 2 638.16 578.15 61.75 o -10 1 2 21448.26 21804.10 469.25 o -9 1 2 50.16 49.10 24.93 o -8 1 2 64.00 38.86 14.06 o -7 1 2 446.76 421.68 27.63 o -6 1 2 5.13 24.22 10.48 o -5 1 2 345.22 359.84 55.23 o -4 1 2 35051.18 35556.15 587.95 o -3 1 2 157.64 138.21 30.93 o -2 1 2 140058.92 144777.14 4037.51 o -1 1 2 7860.89 7369.51 165.78 o 0 1 2 23675.12 26273.60 735.25 o 1 1 2 154.24 163.89 13.62 o 2 1 2 337.36 399.62 34.63 o 3 1 2 378.89 372.61 18.03 o 4 1 2 543.51 642.40 47.54 o 6 1 2 1445.03 1336.55 35.35 o 8 1 2 19941.11 20399.53 347.52 o 9 1 2 22.07 48.88 25.11 o 10 1 2 5709.02 5773.22 175.84 o 11 1 2 8.88 -4.27 24.12 o 12 1 2 177.42 248.10 48.40 o 13 1 2 32.80 619.26 765.49 o 14 1 2 154.09 136.00 280.65 o -14 2 2 692.98 646.60 202.82 o -13 2 2 64.85 37.95 54.10 o -12 2 2 0.97 2.55 41.30 o -11 2 2 164.70 161.70 124.85 o -10 2 2 919.64 1006.23 71.83 o -9 2 2 3353.10 3321.66 96.53 o -8 2 2 959.50 1143.79 155.41 o -6 2 2 41411.43 39816.13 544.26 o -5 2 2 3926.43 3774.57 139.16 o -4 2 2 4.89 95.72 40.83 o -3 2 2 249.12 249.05 36.47 o -2 2 2 849.37 1045.29 68.90 o -1 2 2 127.91 232.21 187.10 o 0 2 2 13165.24 13551.83 332.31 o 1 2 2 10392.28 9886.96 175.26 o 2 2 2 6385.69 6652.19 108.83 o 3 2 2 11350.32 10234.06 179.37 o 4 2 2 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116.85 o -9 0 3 127.30 252.07 52.70 o -7 0 3 19057.11 19257.79 562.24 o -5 0 3 74889.82 74379.09 1375.74 o -3 0 3 1082.69 986.93 39.78 o -1 0 3 41422.37 54420.03 1509.38 o 1 0 3 2275.30 1956.03 67.09 o 3 0 3 100771.16 100176.70 1849.51 o 5 0 3 882.89 1218.03 55.39 o 7 0 3 3037.23 2778.54 118.80 o 9 0 3 12490.20 11420.15 388.15 o 11 0 3 6.09 -20.30 30.89 o 13 0 3 1706.63 1234.20 131.11 o -14 1 3 0.91 16.41 36.37 o -13 1 3 166.10 194.75 46.83 o -12 1 3 5.67 1.68 29.99 o -11 1 3 19291.64 20762.29 460.40 o -10 1 3 902.51 914.86 89.75 o -9 1 3 3086.09 3022.92 110.38 o -8 1 3 270.06 277.53 34.71 o -7 1 3 171.91 184.16 31.69 o -6 1 3 782.95 800.69 31.03 o -5 1 3 13613.94 14512.21 207.04 o -4 1 3 2806.75 2568.95 55.00 o -3 1 3 5463.27 5669.28 159.14 o -2 1 3 59.13 68.66 67.97 o -1 1 3 122058.93 120639.39 2143.46 o 0 1 3 54.84 58.17 29.61 o 1 1 3 4264.86 4138.11 101.05 o 2 1 3 72.06 37.24 22.79 o 3 1 3 37256.85 35133.35 471.94 o 4 1 3 1466.26 1342.29 36.06 o 5 1 3 3201.06 2999.81 60.47 o 6 1 3 1007.49 970.94 93.12 o 7 1 3 3796.42 3711.55 92.07 o 9 1 3 1494.63 1336.34 415.63 o 10 1 3 60.73 60.30 28.96 o 11 1 3 716.82 700.47 205.32 o 12 1 3 183.45 147.09 42.26 o 13 1 3 5123.70 5406.81 190.14 o 14 1 3 0.83 17.02 42.01 o -14 2 3 174.39 241.64 86.03 o -13 2 3 153.15 226.39 114.69 o -12 2 3 65.89 1502.69 1167.24 o -11 2 3 371.67 440.42 55.60 o -9 2 3 3.71 32.51 60.20 o -8 2 3 1051.06 1154.04 210.06 o -7 2 3 12505.37 12623.31 231.15 o -6 2 3 7143.72 6493.59 280.96 o -5 2 3 31255.30 31070.92 423.67 o -4 2 3 37.77 41.64 16.91 o -3 2 3 38.99 243.21 305.42 o -2 2 3 1707.60 1632.73 65.28 o -1 2 3 26797.80 28048.48 541.12 o 0 2 3 4.03 64.38 20.92 o 1 2 3 813.12 936.36 50.93 o 2 2 3 895.65 971.65 58.03 o 3 2 3 34276.11 34143.68 866.91 o 4 2 3 2355.50 2205.90 57.85 o 5 2 3 3.95 18.76 28.06 o 6 2 3 1437.72 1322.03 43.87 o 7 2 3 511.34 536.11 38.65 o 8 2 3 2224.87 2143.83 139.00 o 9 2 3 6072.60 6271.06 186.25 o 10 2 3 407.65 3742.13 1051.47 o 11 2 3 33.17 30.32 32.63 o 12 2 3 70.03 64.40 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