#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233703.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_2233703_Fobs loop_ _publ_author_name 'Lu, Ying-Bing' 'Jian, Fang-Mei' _publ_section_title ; Poly[(\m~4~-5-bromopyridine-3-sulfonato)silver(I)] ; _journal_coeditor_code ZJ2045 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m101 _journal_volume 68 _journal_year 2012 _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 110.142 _cell_angle_gamma 90.000 _cell_length_a 20.1031 _cell_length_b 5.0634 _cell_length_c 16.0360 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zj2045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 548.80 _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 8926.73 14800.66 182.28 o 4 0 0 1744.54 3881.32 102.26 o 6 0 0 301185.81 270477.34 4333.52 o 10 0 0 13171.80 10742.55 154.32 o 12 0 0 108625.05 102491.23 1243.61 o 14 0 0 1774.04 2143.95 118.38 o 16 0 0 22797.60 22076.61 409.64 o 18 0 0 6088.75 5585.94 202.21 o 20 0 0 358.05 231.98 78.58 o 22 0 0 7688.55 7794.17 414.64 o 1 1 0 17298.21 12939.35 194.52 o 3 1 0 26128.69 22057.17 195.49 o 5 1 0 131482.47 127802.53 994.20 o 7 1 0 30028.13 26197.06 226.87 o 9 1 0 5400.23 4492.10 75.62 o 11 1 0 31943.33 30045.68 319.37 o 13 1 0 4567.48 4036.16 114.96 o 15 1 0 1876.39 1662.28 115.25 o 17 1 0 11144.07 10704.36 267.70 o 19 1 0 3270.48 3465.09 125.96 o 21 1 0 254.72 306.05 71.85 o 0 2 0 26827.10 30092.82 318.84 o 2 2 0 87637.36 86313.95 1027.73 o 4 2 0 33609.33 32361.67 435.86 o 6 2 0 25021.91 26794.03 304.19 o 8 2 0 66509.05 64214.13 649.38 o 10 2 0 8627.50 8222.75 118.62 o 12 2 0 867.97 1059.61 71.94 o 14 2 0 26693.56 27709.73 390.78 o 16 2 0 159.91 180.74 52.12 o 18 2 0 71.06 102.60 51.49 o 20 2 0 7630.73 8049.43 678.26 o 1 3 0 426.80 714.56 82.63 o 3 3 0 6414.89 5543.32 116.17 o 5 3 0 1582.47 1826.92 177.69 o 7 3 0 783.68 781.90 62.52 o 9 3 0 5349.67 5428.52 135.25 o 11 3 0 3334.63 3394.54 146.19 o 13 3 0 115.02 49.13 44.67 o 15 3 0 7578.72 7166.42 271.77 o 17 3 0 131.64 266.96 99.68 o 19 3 0 27.84 160.73 93.71 o 0 4 0 1911.02 2263.62 172.30 o 2 4 0 9836.80 9723.08 221.20 o 4 4 0 981.73 1142.84 76.76 o 6 4 0 6202.26 6766.15 266.83 o 8 4 0 21705.34 20221.04 327.82 o 10 4 0 1933.95 1741.67 104.63 o 12 4 0 1099.45 954.09 114.93 o 14 4 0 9255.68 9273.44 523.91 o 16 4 0 298.50 529.61 124.25 o 1 5 0 70.64 165.00 50.49 o 3 5 0 16135.56 14929.52 336.68 o 5 5 0 42.05 57.24 45.42 o 7 5 0 528.92 699.97 82.55 o 9 5 0 6588.03 6237.57 409.02 o 11 5 0 8.81 101.45 75.32 o 0 6 0 3859.86 4005.48 282.97 o -21 1 1 80.05 47.49 47.19 o -19 1 1 9080.23 9316.34 190.03 o -17 1 1 111.49 162.26 40.71 o -15 1 1 178.08 241.24 46.10 o -13 1 1 30655.98 27363.36 315.42 o -11 1 1 75.15 103.29 20.40 o -9 1 1 1260.07 1138.07 39.62 o -7 1 1 46329.91 43254.60 341.77 o -5 1 1 42105.38 46168.59 383.95 o -3 1 1 41336.80 42139.01 306.89 o -1 1 1 45875.73 45011.31 538.23 o 1 1 1 25383.55 28539.25 624.95 o 3 1 1 64128.35 65806.41 617.16 o 5 1 1 35124.34 35254.04 308.26 o 7 1 1 63321.71 68649.88 469.58 o 9 1 1 14979.08 15291.97 144.25 o 11 1 1 4272.78 4087.11 69.19 o 13 1 1 4321.63 4167.36 187.23 o 15 1 1 1826.75 1636.00 137.32 o 17 1 1 550.71 498.35 68.08 o 19 1 1 580.27 596.95 110.99 o 21 1 1 217.44 171.98 222.73 o -20 2 1 3230.31 3401.44 158.71 o -18 2 1 4997.40 4429.26 130.61 o -16 2 1 1048.11 1365.64 136.28 o -14 2 1 10559.63 10491.95 178.44 o -12 2 1 11611.95 10977.00 147.51 o -10 2 1 2168.14 3053.88 83.76 o -8 2 1 49272.18 47033.61 375.33 o -6 2 1 41269.84 40611.76 324.38 o -4 2 1 281.56 562.68 24.66 o -2 2 1 36583.61 33612.21 291.46 o 0 2 1 29639.99 28108.28 278.68 o 2 2 1 17054.05 20133.13 374.55 o 4 2 1 22445.33 21198.24 243.83 o 6 2 1 9441.06 9146.00 172.69 o 8 2 1 1946.07 2252.49 74.95 o 10 2 1 7432.24 7116.00 150.38 o 12 2 1 87.91 136.18 33.54 o 14 2 1 251.61 455.96 63.59 o 16 2 1 3504.54 4112.73 179.60 o 18 2 1 1029.82 982.54 116.03 o 20 2 1 84.76 163.20 91.19 o -19 3 1 691.07 787.67 182.11 o -17 3 1 6423.54 7169.53 285.21 o -15 3 1 4664.58 4988.62 665.39 o -13 3 1 340.13 335.20 59.18 o -11 3 1 37198.09 34468.78 430.22 o -9 3 1 7868.57 8004.58 163.59 o -7 3 1 541.79 358.71 50.21 o -5 3 1 30605.34 28621.25 442.80 o -3 3 1 5348.69 4623.58 77.00 o -1 3 1 1347.78 1177.93 43.79 o 1 3 1 51426.16 52142.21 447.06 o 3 3 1 842.43 740.28 51.60 o 5 3 1 4116.09 3571.85 142.44 o 7 3 1 5603.13 4905.44 169.93 o 9 3 1 224.00 291.26 64.05 o 11 3 1 4028.28 3771.88 215.73 o 13 3 1 3713.27 3551.58 177.85 o 15 3 1 770.30 698.94 115.27 o 17 3 1 398.67 744.54 129.63 o -16 4 1 11697.93 11506.35 495.89 o -14 4 1 1981.20 1949.94 299.78 o -12 4 1 309.90 634.01 97.57 o -10 4 1 19411.90 18531.64 407.73 o -8 4 1 41.72 41.75 42.00 o -6 4 1 2219.61 2192.32 148.90 o -4 4 1 38073.89 37963.27 487.68 o -2 4 1 179.60 256.42 44.74 o 0 4 1 1911.66 1768.37 134.81 o 2 4 1 22711.04 22391.87 473.87 o 4 4 1 443.78 428.38 64.02 o 6 4 1 4463.42 4435.25 139.52 o 8 4 1 10741.79 10467.59 221.14 o 10 4 1 2459.83 2348.42 116.71 o 12 4 1 1314.57 1366.33 135.68 o 14 4 1 1423.00 1430.66 161.97 o 16 4 1 377.69 287.94 106.46 o -11 5 1 351.54 484.88 105.20 o -9 5 1 2909.20 2951.02 139.02 o -7 5 1 2917.44 2908.88 135.68 o -5 5 1 279.43 235.83 54.92 o -3 5 1 1107.83 1146.60 88.96 o -1 5 1 2102.65 2387.52 119.22 o 1 5 1 1030.53 874.01 77.45 o 3 5 1 2372.37 2618.85 130.81 o 5 5 1 102.25 78.02 81.99 o 7 5 1 1177.59 996.38 123.72 o 9 5 1 2377.92 2217.06 211.54 o 11 5 1 12.40 0.00 63.63 o 0 6 1 142.52 194.59 61.79 o -22 0 2 30.46 53.70 68.39 o -20 0 2 4900.62 5285.94 317.99 o -18 0 2 1797.61 1701.90 129.14 o -16 0 2 1453.02 1562.47 247.95 o -14 0 2 21003.80 20570.67 428.65 o -12 0 2 179.76 157.45 46.23 o -10 0 2 10.82 141.91 103.66 o -8 0 2 60175.33 58711.91 719.21 o -6 0 2 27457.95 28721.54 374.12 o -2 0 2 64068.84 67181.40 606.72 o 0 0 2 89298.34 89617.78 1842.08 o 2 0 2 10080.48 10854.33 162.12 o 4 0 2 38379.87 41950.04 521.67 o 6 0 2 106185.55 104106.50 1327.98 o 8 0 2 707.12 945.95 65.29 o 10 0 2 83.03 215.62 33.27 o 12 0 2 55308.98 51412.94 1053.42 o 14 0 2 5137.50 5012.14 260.55 o 16 0 2 2118.61 2230.11 221.33 o 18 0 2 14513.06 14235.15 509.90 o 20 0 2 803.89 787.26 176.50 o -21 1 2 907.74 984.04 105.95 o -19 1 2 1175.62 1307.10 87.89 o -17 1 2 402.26 375.01 50.98 o -15 1 2 6139.94 5736.84 128.95 o -13 1 2 744.57 626.41 49.79 o -11 1 2 59.41 141.65 15.55 o -9 1 2 597.34 555.53 24.16 o -5 1 2 1870.40 2352.29 45.70 o -3 1 2 24428.10 26413.20 228.48 o -1 1 2 1291.64 1812.99 41.55 o 1 1 2 14016.68 14626.60 119.94 o 3 1 2 788.51 1037.38 43.40 o 5 1 2 1657.75 1718.50 47.98 o 7 1 2 12006.86 12238.78 132.73 o 9 1 2 2881.34 3814.37 76.90 o 11 1 2 6812.85 7000.15 106.60 o 13 1 2 4078.04 3829.64 123.10 o 15 1 2 1029.07 960.86 109.94 o 17 1 2 2374.96 2453.86 179.31 o 19 1 2 1389.58 1615.94 157.41 o 21 1 2 361.78 529.63 238.14 o -20 2 2 2.27 0.00 41.60 o -18 2 2 343.80 341.56 54.14 o -16 2 2 3570.32 3936.57 115.33 o -14 2 2 4693.45 5134.40 121.41 o -12 2 2 2614.51 2864.96 73.06 o -10 2 2 5254.60 5781.90 87.55 o -8 2 2 12366.42 12747.62 163.63 o -6 2 2 25420.02 24922.34 218.08 o -4 2 2 851.71 1191.62 35.73 o -2 2 2 25885.08 25660.03 223.55 o 0 2 2 39026.84 40155.96 378.04 o 2 2 2 8214.87 8557.82 127.27 o 4 2 2 10516.91 10042.05 211.68 o 6 2 2 17330.20 17310.01 557.53 o 8 2 2 18687.34 18130.61 330.67 o 10 2 2 2101.74 2093.85 74.23 o 12 2 2 7687.42 7057.38 138.08 o 14 2 2 9846.26 9718.25 279.22 o 16 2 2 131.62 246.75 79.23 o 18 2 2 264.07 225.63 88.55 o 20 2 2 4809.32 4707.94 357.21 o -19 3 2 219.58 324.99 105.01 o -17 3 2 2373.89 2362.44 347.40 o -15 3 2 4769.17 4548.36 299.78 o -13 3 2 1658.54 1686.73 96.14 o -11 3 2 5638.76 5400.27 113.76 o -9 3 2 14100.44 13562.47 157.51 o -7 3 2 735.43 860.85 47.59 o -5 3 2 5922.75 6248.30 98.07 o -3 3 2 26492.25 28118.21 266.11 o -1 3 2 11867.64 12883.22 173.15 o 1 3 2 944.00 1117.85 82.09 o 3 3 2 10516.17 10265.99 165.80 o 5 3 2 7081.21 7427.82 236.74 o 7 3 2 1107.26 1087.75 99.50 o 9 3 2 7067.28 7482.76 221.31 o 11 3 2 2381.40 2564.28 118.20 o 13 3 2 164.64 195.94 55.54 o 15 3 2 649.42 953.14 140.08 o 17 3 2 892.12 793.16 152.69 o -16 4 2 2401.91 2515.81 218.49 o -14 4 2 33.95 81.25 148.49 o -12 4 2 30.80 67.32 64.06 o -10 4 2 5606.96 5277.26 153.63 o -8 4 2 2820.93 2878.58 117.83 o -6 4 2 102.16 188.17 62.84 o -4 4 2 1948.55 1819.49 93.14 o -2 4 2 5835.56 5951.08 141.09 o 0 4 2 2240.26 2432.30 97.06 o 2 4 2 101.56 129.89 41.14 o 4 4 2 5785.14 5270.41 132.64 o 6 4 2 3200.04 3019.05 160.70 o 8 4 2 2005.12 2030.97 166.70 o 10 4 2 1831.52 1870.84 150.25 o 12 4 2 411.92 426.08 88.23 o 14 4 2 2364.14 2188.01 191.44 o -13 5 2 105.82 130.35 84.70 o -11 5 2 5057.98 4684.35 228.14 o -9 5 2 3263.51 2988.15 217.54 o -7 5 2 680.70 732.91 82.52 o -5 5 2 3381.22 3261.96 127.79 o -3 5 2 5230.13 4749.33 175.44 o -1 5 2 460.18 579.38 69.55 o 1 5 2 1117.18 1021.07 108.34 o 3 5 2 8706.10 7474.89 176.63 o 5 5 2 1826.87 1607.64 157.94 o 7 5 2 61.44 55.32 51.05 o 9 5 2 5069.03 4471.60 167.43 o 11 5 2 258.90 311.64 92.90 o -23 1 3 217.14 148.17 54.35 o -21 1 3 4397.16 3935.72 133.83 o -19 1 3 9931.10 9100.06 183.84 o -17 1 3 257.69 240.20 44.80 o -15 1 3 13366.47 13371.53 218.37 o -13 1 3 44291.15 44604.54 446.03 o -11 1 3 3140.14 3560.35 85.33 o -9 1 3 11264.47 12326.12 115.09 o -7 1 3 94544.10 91191.68 729.91 o -3 1 3 4998.90 4888.39 62.05 o -1 1 3 139544.23 141947.42 1090.68 o 1 1 3 64833.70 72533.33 484.89 o 3 1 3 32456.39 31339.47 371.85 o 5 1 3 50437.51 49713.35 444.35 o 7 1 3 31052.12 32859.86 323.87 o 9 1 3 29249.88 25955.71 289.10 o 11 1 3 12899.49 12832.42 180.71 o 13 1 3 3043.32 3468.20 158.36 o 15 1 3 15122.88 14508.14 341.21 o 17 1 3 153.43 174.28 128.88 o 19 1 3 45.17 40.59 85.45 o -22 2 3 212.35 331.68 73.51 o -20 2 3 264.72 194.02 51.41 o -18 2 3 171.69 268.85 50.80 o -16 2 3 63.56 73.74 38.82 o -14 2 3 3588.62 3135.20 96.70 o -12 2 3 5941.15 5705.71 115.83 o -10 2 3 675.06 887.25 39.87 o -8 2 3 36874.82 36064.68 312.86 o -6 2 3 7371.18 6678.04 99.57 o -2 2 3 20701.03 17811.21 177.03 o 0 2 3 45230.74 43804.43 411.62 o 2 2 3 220.64 594.61 30.33 o 4 2 3 46345.80 44308.05 757.84 o 6 2 3 13235.23 11613.82 264.76 o 8 2 3 4483.88 4232.51 184.06 o 10 2 3 14510.58 13902.11 275.93 o 12 2 3 5397.49 4675.33 142.06 o 14 2 3 466.55 326.70 98.06 o 16 2 3 9912.02 10421.33 307.84 o 18 2 3 1040.66 1000.60 134.40 o -19 3 3 982.04 1056.09 110.99 o -17 3 3 128.22 154.95 68.88 o -15 3 3 13061.60 12059.14 257.93 o -13 3 3 3985.18 3989.31 313.72 o -11 3 3 8736.23 7840.41 145.82 o -9 3 3 19447.18 19342.91 200.35 o -7 3 3 8622.07 9417.86 155.90 o -5 3 3 50803.82 48150.39 365.48 o -3 3 3 15833.15 15260.28 196.18 o -1 3 3 1669.79 1934.89 74.00 o 1 3 3 69545.52 64730.52 604.69 o 3 3 3 3323.20 2659.00 87.99 o 5 3 3 1561.40 1409.94 94.26 o 7 3 3 53372.44 51053.99 754.35 o 9 3 3 79.68 135.97 55.50 o 11 3 3 9447.01 9683.60 216.98 o 13 3 3 15145.33 15507.18 294.61 o 15 3 3 42.53 40.02 68.29 o 17 3 3 6241.16 7301.08 442.66 o -16 4 3 4439.98 4631.48 268.96 o -14 4 3 43.99 0.00 114.87 o -12 4 3 13.79 120.39 114.87 o -10 4 3 15235.26 13422.30 250.67 o -8 4 3 133.32 193.67 67.93 o -6 4 3 891.98 982.61 72.24 o -4 4 3 35192.44 33231.30 395.14 o -2 4 3 218.41 160.88 41.84 o 0 4 3 4041.22 3735.59 164.66 o 2 4 3 30508.58 27599.63 473.96 o 4 4 3 153.62 199.68 52.10 o 6 4 3 5603.20 5720.52 396.43 o 8 4 3 15096.47 14043.10 273.92 o 10 4 3 39.52 67.43 65.24 o 12 4 3 6691.14 6904.03 250.78 o 14 4 3 6917.81 6404.56 437.06 o -13 5 3 2038.13 2372.22 183.67 o -11 5 3 803.71 874.71 122.52 o -9 5 3 8.62 14.61 49.56 o -7 5 3 5584.81 5923.41 180.84 o -5 5 3 18.74 29.05 44.97 o -3 5 3 716.74 729.86 74.35 o -1 5 3 4523.29 4365.86 175.50 o 1 5 3 55.59 84.47 45.22 o 3 5 3 3828.05 3917.04 207.85 o 5 5 3 1872.19 2165.10 132.37 o 7 5 3 281.56 193.85 61.64 o 9 5 3 5363.49 5585.79 182.82 o -22 0 4 935.66 1374.92 139.32 o -20 0 4 15007.80 13388.85 329.03 o -18 0 4 751.05 667.15 141.48 o -16 0 4 15360.48 15254.09 441.26 o -14 0 4 39906.77 36654.84 862.91 o -12 0 4 241.99 132.13 41.74 o -10 0 4 21677.77 18243.72 308.18 o -8 0 4 136602.33 130349.17 1781.64 o -6 0 4 275.01 281.48 25.24 o -4 0 4 82761.80 76342.29 708.80 o -2 0 4 114172.77 102391.04 1221.52 o 0 0 4 21486.64 17840.77 655.58 o 2 0 4 46984.35 40854.28 514.79 o 4 0 4 86450.02 78942.73 946.89 o 6 0 4 448.15 393.90 74.24 o 8 0 4 40714.05 36468.40 514.89 o 10 0 4 12921.66 11241.31 235.35 o 12 0 4 1764.86 1533.09 413.24 o 14 0 4 11625.12 10836.75 395.03 o 16 0 4 10275.51 11248.59 431.45 o 18 0 4 56.88 170.90 109.26 o 20 0 4 981.41 991.78 190.51 o -23 1 4 1035.48 1015.15 93.28 o -21 1 4 3832.53 3865.52 133.90 o -19 1 4 3203.56 3187.67 117.63 o -17 1 4 1782.07 1524.87 83.77 o -15 1 4 15330.71 14348.95 212.82 o -13 1 4 10210.15 9343.04 154.40 o -11 1 4 19363.39 17697.58 202.24 o -9 1 4 30741.20 26810.13 237.12 o -7 1 4 18928.19 15936.35 167.69 o -5 1 4 25813.26 22338.03 210.86 o -3 1 4 71384.15 63990.54 430.30 o -1 1 4 18416.31 15226.66 129.92 o 1 1 4 30457.87 25981.84 227.95 o 3 1 4 38271.97 32831.41 310.57 o 5 1 4 20105.04 18482.65 206.41 o 7 1 4 9243.13 7731.18 123.36 o 9 1 4 25620.95 24371.72 274.78 o 11 1 4 6344.43 6010.64 121.42 o 13 1 4 3590.49 3380.89 155.90 o 15 1 4 3340.67 3406.09 281.57 o 17 1 4 938.52 1162.57 151.29 o 19 1 4 1251.74 1445.65 229.73 o -22 2 4 1643.35 1621.10 104.29 o -20 2 4 89.49 76.12 45.73 o -18 2 4 5774.01 5498.83 142.71 o -16 2 4 4531.56 4434.42 137.49 o -14 2 4 641.88 758.25 57.57 o -12 2 4 21840.71 21270.72 224.13 o -10 2 4 11201.94 10778.34 127.22 o -8 2 4 1097.17 1703.18 61.53 o -6 2 4 62656.33 60117.35 512.48 o -4 2 4 7028.56 6436.69 87.28 o -2 2 4 2162.43 3322.29 57.64 o 0 2 4 61918.45 59425.54 460.65 o 2 2 4 2147.33 1754.12 49.43 o 4 2 4 1742.25 1851.51 78.48 o 6 2 4 37671.93 37625.78 444.06 o 8 2 4 185.42 243.70 35.48 o 10 2 4 1320.69 1507.36 75.02 o 12 2 4 9916.16 9513.94 206.51 o 14 2 4 147.17 329.00 82.10 o 16 2 4 780.14 1059.02 201.72 o 18 2 4 1740.82 1941.54 257.75 o -19 3 4 5.06 109.23 61.82 o -17 3 4 5969.31 5613.09 183.77 o -15 3 4 822.86 882.17 88.00 o -13 3 4 15.19 131.39 42.38 o -11 3 4 9335.03 8741.63 125.13 o -9 3 4 7964.85 7582.63 161.24 o -7 3 4 895.89 985.05 44.31 o -5 3 4 17562.51 18269.23 229.10 o -3 3 4 16578.28 16473.91 342.99 o -1 3 4 14027.20 13720.99 192.52 o 1 3 4 12556.01 12821.97 262.85 o 3 3 4 18733.54 18342.69 244.11 o 5 3 4 6736.66 5928.15 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