#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012543.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_2012543_Fobs loop_ _publ_author_name 'Jin, Qiong-Hua' 'Xin, Xiu-Lan' 'Ci, Xiao-Yan' 'Yu, Kai-Bei' _publ_section_title ; catena-Poly[[di-\m-chloro-bis[(triphenylphosphine)silver(I)]]-\m-2-aminopyrimidine-\k^2^N^1^:N^3^] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m174 _journal_page_last m176 _journal_volume 58 _journal_year 2002 _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 119.129 _cell_angle_gamma 90.000 _cell_length_a 17.0552 _cell_length_b 16.6418 _cell_length_c 15.3022 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file bj1037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1085 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 499.80 _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 0 273.15 328.29 16.25 o 4 0 0 24758.72 25805.25 159.34 o 6 0 0 22924.37 21953.42 181.98 o 8 0 0 21032.78 20108.92 205.95 o 10 0 0 22465.73 21931.77 250.29 o 12 0 0 35901.98 35910.09 370.57 o 14 0 0 2297.05 2281.39 124.17 o 16 0 0 3214.69 3139.31 159.44 o 1 1 0 81967.61 81779.80 210.13 o 3 1 0 69006.29 72104.89 257.88 o 5 1 0 18391.92 18297.42 153.43 o 7 1 0 8026.24 7232.67 116.76 o 9 1 0 31052.64 31047.58 280.79 o 11 1 0 25746.36 25705.31 292.89 o 13 1 0 6930.67 6946.47 179.75 o 15 1 0 3519.45 3417.67 152.70 o 17 1 0 2903.34 2864.85 159.08 o 0 2 0 249800.17 246780.94 2328.31 o 2 2 0 3051.11 3298.22 50.29 o 4 2 0 1070.04 1138.94 41.72 o 6 2 0 128897.35 133167.69 508.42 o 8 2 0 4624.11 4818.04 109.95 o 10 2 0 14224.60 13965.49 205.83 o 12 2 0 25156.59 25113.43 315.63 o 14 2 0 1402.88 1486.00 106.63 o 16 2 0 3938.80 3995.16 170.19 o 1 3 0 85400.94 86300.52 290.90 o 3 3 0 54835.75 57446.55 262.58 o 5 3 0 46716.62 46549.44 271.73 o 7 3 0 21174.75 20366.49 205.82 o 9 3 0 749.22 638.09 61.12 o 11 3 0 14904.23 14292.81 226.04 o 13 3 0 339.35 318.38 84.09 o 15 3 0 4751.40 4974.62 183.08 o 17 3 0 1976.73 2232.40 149.79 o 0 4 0 942.59 1055.16 37.00 o 2 4 0 4451.83 4476.90 73.29 o 4 4 0 76224.17 80140.29 362.04 o 6 4 0 94384.13 94638.24 452.04 o 8 4 0 594.00 657.47 59.34 o 10 4 0 2419.99 2335.88 105.33 o 12 4 0 14733.42 14399.52 250.53 o 14 4 0 985.44 1131.96 110.13 o 16 4 0 2110.29 2294.26 143.61 o 1 5 0 8381.63 8552.04 103.88 o 3 5 0 3107.12 3290.25 74.89 o 5 5 0 51080.09 51058.48 318.81 o 7 5 0 22842.22 22666.87 234.69 o 9 5 0 5144.55 5008.10 130.08 o 11 5 0 6137.10 6206.49 158.91 o 13 5 0 1195.33 1165.91 101.59 o 15 5 0 3861.36 4189.96 172.86 o 17 5 0 1213.61 1493.10 137.00 o 0 6 0 29992.15 28691.30 207.56 o 2 6 0 3.75 17.70 32.74 o 4 6 0 15844.51 16825.34 181.22 o 6 6 0 23119.84 22877.04 234.12 o 8 6 0 3216.50 3451.97 110.22 o 10 6 0 1856.27 2108.33 104.65 o 12 6 0 9381.17 9744.01 218.32 o 14 6 0 1863.87 1919.99 128.24 o 16 6 0 282.85 328.08 90.28 o 1 7 0 24775.37 25280.88 214.08 o 3 7 0 1981.86 2383.99 77.57 o 5 7 0 13536.90 13200.66 178.20 o 7 7 0 3458.68 3843.61 112.93 o 9 7 0 3636.64 3759.54 127.70 o 11 7 0 1044.15 961.78 94.79 o 13 7 0 3239.33 3237.84 150.60 o 15 7 0 1088.27 1103.02 113.96 o 0 8 0 7461.13 6568.38 118.11 o 2 8 0 2777.76 2800.59 82.70 o 4 8 0 1170.36 1198.64 67.97 o 6 8 0 9589.38 9399.18 168.63 o 8 8 0 648.30 605.76 76.46 o 10 8 0 2997.20 3197.37 134.36 o 12 8 0 3840.85 3824.21 159.00 o 14 8 0 206.86 188.22 82.31 o 16 8 0 138.29 230.10 100.30 o 1 9 0 12761.97 12741.57 176.43 o 3 9 0 507.15 753.04 61.40 o 5 9 0 18.07 15.63 54.57 o 7 9 0 1006.07 1182.82 83.88 o 9 9 0 31.57 16.52 65.78 o 11 9 0 2777.03 2911.17 139.02 o 13 9 0 737.17 657.62 99.76 o 15 9 0 50.58 -74.92 100.29 o 0 10 0 7190.20 7172.95 141.60 o 2 10 0 2758.42 3034.62 102.76 o 4 10 0 934.66 1001.20 79.15 o 6 10 0 871.02 858.09 79.73 o 8 10 0 1444.51 1345.75 98.09 o 10 10 0 0.42 1.18 70.20 o 12 10 0 24.37 18.88 78.17 o 14 10 0 92.90 153.10 90.27 o 1 11 0 8.79 47.49 48.37 o 3 11 0 164.29 102.08 64.32 o 5 11 0 267.72 356.43 72.29 o 7 11 0 337.37 437.59 74.36 o 9 11 0 728.16 730.87 92.98 o 11 11 0 938.41 788.25 102.74 o 13 11 0 64.91 48.38 86.72 o 0 12 0 1616.32 1479.28 87.19 o 2 12 0 1805.66 1763.38 98.44 o 4 12 0 200.26 237.50 69.92 o 6 12 0 400.12 335.23 75.25 o 8 12 0 559.83 625.97 87.36 o 10 12 0 936.46 1125.69 107.46 o 12 12 0 401.44 412.80 98.85 o 14 12 0 3.21 79.05 93.80 o 1 13 0 1486.40 1572.50 100.46 o 3 13 0 285.43 242.54 80.55 o 5 13 0 1331.65 1345.19 100.73 o 7 13 0 210.05 259.62 71.10 o 9 13 0 1483.76 1504.94 117.56 o 11 13 0 601.41 715.37 118.64 o 13 13 0 62.98 138.64 93.80 o 0 14 0 4804.28 4687.47 157.44 o 2 14 0 4118.11 4255.35 157.91 o 4 14 0 113.59 188.80 78.17 o 6 14 0 392.64 429.63 82.62 o 8 14 0 667.52 714.55 100.35 o 10 14 0 1166.54 1225.64 130.80 o 12 14 0 221.62 311.83 106.21 o 1 15 0 1995.49 1947.18 120.89 o 3 15 0 801.78 793.50 98.89 o 5 15 0 439.54 379.19 90.30 o 7 15 0 0.83 52.50 83.18 o 9 15 0 301.67 303.60 105.62 o 11 15 0 392.66 408.36 112.12 o 0 16 0 1088.88 1006.88 103.35 o 2 16 0 3.77 -49.55 76.10 o 4 16 0 196.20 260.79 89.68 o 6 16 0 2486.42 2709.70 152.84 o 8 16 0 101.75 105.90 92.33 o 10 16 0 344.14 261.70 106.22 o 1 17 0 260.81 276.15 87.33 o 3 17 0 313.38 291.50 96.18 o 5 17 0 2359.38 2298.10 147.49 o 7 17 0 1007.94 955.90 126.35 o 9 17 0 33.67 48.38 92.03 o 0 18 0 1546.42 1428.96 129.37 o 2 18 0 767.89 779.22 113.05 o 4 18 0 961.72 1116.46 116.61 o 6 18 0 3466.26 3821.31 192.57 o 1 19 0 561.28 771.39 113.02 o 3 19 0 249.29 185.27 99.42 o 5 19 0 1332.02 1201.79 142.33 o -17 1 1 162.78 104.14 82.31 o -15 1 1 663.56 632.80 92.68 o -13 1 1 407.97 294.21 80.86 o -11 1 1 184.89 144.86 54.58 o -9 1 1 579.81 705.30 57.57 o -7 1 1 192.22 300.68 37.47 o -5 1 1 131.84 253.76 27.15 o -3 1 1 725.74 820.71 28.71 o 1 1 1 1125.51 1242.44 28.22 o 3 1 1 506.44 505.27 31.32 o 5 1 1 13.07 24.19 26.25 o 7 1 1 756.18 717.40 53.75 o 9 1 1 314.56 300.99 52.82 o 11 1 1 475.31 483.12 71.72 o 13 1 1 2579.15 2458.43 125.39 o 15 1 1 32.35 7.37 72.56 o 17 1 1 31.44 89.38 89.38 o -18 2 1 149.51 182.01 86.43 o -16 2 1 1246.02 1185.01 112.51 o -14 2 1 2948.55 2768.50 136.09 o -12 2 1 3273.10 3151.27 121.69 o -10 2 1 401.91 419.37 56.07 o -8 2 1 3448.44 3910.00 92.87 o -6 2 1 2743.02 3279.52 74.49 o -4 2 1 49391.94 51732.57 239.55 o -2 2 1 7702.29 7705.97 72.36 o 0 2 1 4243.21 4288.51 34.96 o 2 2 1 109562.69 109078.32 352.03 o 4 2 1 14516.03 14785.59 139.26 o 6 2 1 467.43 593.11 45.47 o 8 2 1 1009.23 1053.45 63.22 o 10 2 1 6283.05 6310.21 148.94 o 12 2 1 3674.39 3310.13 139.18 o 14 2 1 763.64 825.02 94.75 o 16 2 1 0.16 14.16 76.98 o -17 3 1 203.52 208.57 88.21 o -15 3 1 947.13 878.30 102.44 o -13 3 1 4008.08 4011.53 145.45 o -11 3 1 111.94 169.04 53.40 o -9 3 1 5230.42 5576.69 123.66 o -7 3 1 2.79 2.65 34.51 o -5 3 1 43478.11 44042.61 254.40 o -3 3 1 9115.35 9430.60 98.86 o -1 3 1 6484.07 6735.61 73.75 o 1 3 1 46.31 154.00 24.49 o 3 3 1 2210.66 2356.02 57.59 o 5 3 1 382.57 312.32 39.56 o 7 3 1 3271.19 3062.19 88.37 o 9 3 1 370.04 453.29 56.96 o 11 3 1 122.25 202.37 66.38 o 13 3 1 3733.72 3444.38 145.37 o 15 3 1 208.07 138.66 84.96 o 17 3 1 143.42 200.60 94.10 o -18 4 1 204.62 62.84 98.53 o -16 4 1 3233.00 3004.82 157.07 o -14 4 1 4034.92 4063.95 154.59 o -12 4 1 94.13 91.15 65.78 o -10 4 1 8193.25 8484.45 166.07 o -8 4 1 8.96 5.60 41.00 o -6 4 1 1863.78 2173.39 68.39 o -4 4 1 45249.47 46440.07 260.27 o -2 4 1 12181.96 12639.57 118.95 o 0 4 1 2114.48 2251.44 79.93 o 2 4 1 93886.66 96098.87 376.27 o 4 4 1 14287.57 14941.14 155.80 o 6 4 1 223.02 105.05 44.56 o 8 4 1 24186.65 24934.97 264.79 o 10 4 1 3901.42 3820.90 124.47 o 12 4 1 6625.09 6140.39 181.18 o 14 4 1 1568.80 1440.93 116.98 o 16 4 1 640.34 660.18 101.82 o -17 5 1 1.02 15.04 83.77 o -15 5 1 637.59 615.06 98.87 o -13 5 1 2649.59 2623.79 127.18 o -11 5 1 1173.24 1160.52 82.70 o -9 5 1 19586.29 19885.32 239.61 o -7 5 1 1698.74 1581.66 69.81 o -5 5 1 10579.14 10454.46 138.02 o -3 5 1 11639.21 11539.31 129.61 o -1 5 1 67.21 83.20 28.03 o 1 5 1 21837.89 22408.15 174.41 o 3 5 1 20016.25 20617.66 185.18 o 5 5 1 3894.13 3460.32 92.09 o 7 5 1 12778.25 12643.44 185.18 o 9 5 1 1366.93 1287.68 83.92 o 11 5 1 1611.84 1557.21 101.06 o 13 5 1 1115.08 1080.43 104.53 o 15 5 1 353.64 328.98 92.06 o -16 6 1 1783.14 1990.22 132.35 o -14 6 1 1023.51 949.53 98.91 o -12 6 1 751.64 759.26 86.49 o -10 6 1 21775.44 21111.82 271.63 o -8 6 1 21416.06 21563.78 246.84 o -6 6 1 13.18 -12.68 41.89 o -4 6 1 46833.76 47413.34 302.69 o -2 6 1 1258.89 1456.06 54.43 o 0 6 1 15073.14 15406.30 107.67 o 2 6 1 63398.94 65635.99 347.48 o 4 6 1 1994.09 2341.52 79.05 o 6 6 1 7540.07 7650.75 144.14 o 8 6 1 28440.36 27943.75 300.10 o 10 6 1 1468.97 1546.13 95.73 o 12 6 1 1678.45 1745.59 112.28 o 14 6 1 1811.58 1608.40 131.47 o 16 6 1 1631.62 1702.74 137.34 o -17 7 1 26.96 -64.60 98.81 o -15 7 1 1964.07 1975.57 131.19 o -13 7 1 663.67 879.27 101.24 o -11 7 1 3869.25 3915.33 136.86 o -9 7 1 26632.41 27179.49 300.57 o -7 7 1 4487.59 4457.26 116.98 o -3 7 1 22657.08 22949.89 214.78 o -1 7 1 440.43 593.12 46.06 o 1 7 1 28158.72 27068.09 226.66 o 3 7 1 27816.69 28194.28 247.36 o 5 7 1 7907.69 7638.77 140.36 o 7 7 1 7237.18 7091.77 151.61 o 9 7 1 8725.68 8751.63 190.42 o 11 7 1 10166.28 10041.44 225.05 o 13 7 1 1014.51 1075.56 105.70 o 15 7 1 397.25 517.54 97.96 o -16 8 1 3665.36 3864.91 181.96 o -14 8 1 1129.10 1173.69 109.84 o -12 8 1 342.30 410.14 78.78 o -10 8 1 28608.69 28975.01 342.23 o -8 8 1 5317.86 5309.63 140.48 o -6 8 1 787.04 954.42 71.76 o -4 8 1 38345.82 38318.52 307.25 o -2 8 1 7894.08 8552.02 138.20 o 0 8 1 9849.30 10274.71 104.23 o 2 8 1 30973.98 30088.06 263.23 o 4 8 1 345.25 385.13 51.65 o 6 8 1 18091.99 18246.84 237.55 o 8 8 1 19050.01 18793.90 266.40 o 10 8 1 144.89 150.16 73.16 o 12 8 1 2555.40 2428.47 132.17 o 14 8 1 3065.76 3101.24 156.16 o -15 9 1 4000.04 3890.27 178.47 o -13 9 1 2275.09 2531.15 135.09 o -11 9 1 760.04 764.55 89.44 o -9 9 1 8501.79 8443.75 187.95 o -7 9 1 1179.63 1217.40 81.83 o -5 9 1 25669.93 26408.38 276.68 o -3 9 1 33490.13 34344.35 301.75 o -1 9 1 415.58 507.97 55.79 o 1 9 1 8479.18 8349.38 144.40 o 3 9 1 21649.92 22938.83 249.35 o 5 9 1 12636.82 13107.22 203.41 o 7 9 1 11247.31 11050.78 208.70 o 9 9 1 6216.27 6273.28 174.91 o 11 9 1 6336.55 6361.50 194.40 o 13 9 1 1310.52 1332.72 117.24 o 15 9 1 306.70 287.07 107.98 o -14 10 1 1496.70 1645.38 135.86 o -12 10 1 4289.68 4166.22 176.22 o -10 10 1 17253.69 17757.99 289.77 o -8 10 1 438.92 507.00 77.32 o -6 10 1 1100.13 1009.90 83.30 o -4 10 1 56246.37 54773.13 419.37 o -2 10 1 11454.10 12042.64 188.93 o 0 10 1 1608.76 1573.17 70.22 o 2 10 1 15600.31 14683.22 207.42 o 4 10 1 235.07 293.58 60.19 o 6 10 1 10362.54 10392.84 200.70 o 8 10 1 13959.36 14208.84 253.65 o 10 10 1 939.07 1064.63 105.10 o 12 10 1 5089.08 4828.33 192.32 o 14 10 1 3773.14 4228.00 195.58 o -15 11 1 5141.19 4881.15 228.08 o -13 11 1 2295.78 2395.53 152.81 o -11 11 1 1873.93 1721.85 128.54 o -9 11 1 3257.97 3191.50 132.89 o -7 11 1 161.47 223.92 61.07 o -5 11 1 14552.80 14768.04 234.81 o -3 11 1 24433.77 24085.14 284.25 o -1 11 1 1594.76 1782.47 86.91 o 1 11 1 8534.43 8632.97 166.76 o 3 11 1 7609.04 7659.03 166.79 o 5 11 1 6592.80 6554.45 168.26 o 7 11 1 7861.58 7750.52 193.97 o 9 11 1 3254.30 3464.41 154.77 o 11 11 1 4441.46 4680.34 184.81 o 13 11 1 2919.79 3223.05 164.41 o -14 12 1 1421.47 1678.84 146.18 o -12 12 1 3156.46 2978.36 166.83 o -10 12 1 6016.63 5733.89 196.40 o -8 12 1 391.00 504.89 84.10 o -6 12 1 393.60 566.58 73.77 o -4 12 1 42419.96 41352.68 403.72 o -2 12 1 57.18 69.62 64.60 o 0 12 1 797.10 780.04 53.53 o 2 12 1 24966.67 25530.13 307.48 o 4 12 1 240.38 364.08 72.29 o 6 12 1 3753.71 3856.03 146.01 o 8 12 1 5954.85 5822.59 184.56 o 10 12 1 819.24 877.88 114.83 o 12 12 1 2023.62 1875.38 147.44 o -13 13 1 506.86 619.98 111.54 o -11 13 1 1563.01 1362.86 137.65 o -9 13 1 7447.46 6944.43 213.30 o -7 13 1 21.67 94.98 71.97 o -5 13 1 3366.59 3480.33 134.70 o -3 13 1 15663.49 15188.06 256.37 o -1 13 1 496.89 417.02 76.14 o 1 13 1 8160.01 8122.72 188.17 o 3 13 1 3492.39 3732.80 139.17 o 5 13 1 1455.85 1600.57 108.12 o 7 13 1 5565.65 5230.72 186.56 o 9 13 1 2940.57 3017.41 153.80 o 11 13 1 3699.38 3528.36 178.43 o 13 13 1 1092.39 1147.82 129.01 o -12 14 1 190.95 152.22 110.04 o -10 14 1 7208.48 8250.68 239.27 o -8 14 1 1131.01 1130.92 111.03 o -6 14 1 185.00 162.26 75.52 o -4 14 1 6093.46 5960.19 178.41 o -2 14 1 312.57 240.77 82.62 o 0 14 1 10.28 -0.20 47.20 o 2 14 1 20849.31 20562.35 311.72 o 4 14 1 17.68 35.10 70.50 o 6 14 1 820.77 754.53 99.19 o 8 14 1 3934.79 4189.13 167.85 o 10 14 1 251.54 325.12 108.57 o 12 14 1 555.99 536.78 107.12 o -11 15 1 1275.91 1362.11 139.96 o -9 15 1 4440.49 4294.08 190.11 o -7 15 1 480.87 522.02 99.74 o -5 15 1 502.56 651.89 94.14 o -3 15 1 4662.07 4413.21 168.62 o -1 15 1 3293.87 3460.02 142.65 o 1 15 1 6580.75 6752.57 189.44 o 3 15 1 5559.41 5128.92 182.70 o 5 15 1 521.76 450.93 91.48 o 7 15 1 2161.08 2193.22 139.79 o 9 15 1 2000.35 2275.12 153.05 o 11 15 1 645.23 685.55 114.51 o -10 16 1 4540.97 4684.22 209.33 o -8 16 1 1092.65 987.29 126.95 o -6 16 1 272.63 331.62 93.82 o -4 16 1 3000.68 3145.22 144.94 o -2 16 1 168.22 179.07 84.67 o 0 16 1 19.32 42.44 54.12 o 2 16 1 5180.99 5016.60 184.97 o 4 16 1 556.23 479.27 100.63 o 6 16 1 102.86 -5.01 85.55 o 8 16 1 4648.84 4527.52 199.59 o 10 16 1 195.08 281.14 105.32 o -9 17 1 1326.35 1590.40 146.76 o -7 17 1 1.59 39.52 96.16 o -5 17 1 923.49 977.71 116.90 o -3 17 1 1140.98 1150.66 120.47 o -1 17 1 31.02 80.53 81.71 o 1 17 1 1163.53 1027.26 116.34 o 3 17 1 2129.54 2022.58 142.74 o 5 17 1 766.25 798.11 106.55 o 7 17 1 693.06 763.80 121.59 o -8 18 1 203.77 330.41 114.46 o -6 18 1 3.86 87.90 89.67 o -4 18 1 2531.56 2497.56 160.22 o -2 18 1 104.16 21.83 87.91 o 0 18 1 67.69 82.77 65.80 o 2 18 1 1230.97 1295.08 125.79 o 4 18 1 184.46 136.59 104.73 o 6 18 1 0.65 9.73 101.17 o -5 19 1 1525.09 1419.35 139.99 o -3 19 1 907.03 888.50 121.03 o -1 19 1 14.75 82.59 100.88 o 1 19 1 89.98 192.03 101.18 o 3 19 1 281.21 354.33 102.08 o -18 0 2 3352.73 3488.86 160.32 o -16 0 2 1238.53 1231.70 104.54 o -14 0 2 25512.28 24814.13 327.01 o -12 0 2 7625.79 7907.18 164.93 o -10 0 2 1010.19 1175.98 69.12 o -8 0 2 43085.66 41308.33 278.51 o -6 0 2 9122.22 9379.29 110.38 o -4 0 2 32252.72 33581.82 169.91 o -2 0 2 136596.89 137910.63 1550.69 o 0 0 2 99.07 105.08 16.08 o 2 0 2 103314.45 97180.92 332.20 o 4 0 2 95400.38 93269.66 380.90 o 6 0 2 252.27 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