#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:12:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181151 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223058.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_2223058_Fobs loop_ _publ_author_name 'Lu, Hong Bo' 'Li, Lin' 'Lv, Guo Qiang' 'Yang, Jia Xiang' _publ_section_title ; catena-Poly[[iodidocopper(I)]-\m-4,4',6,6'-tetramethyl-2,2'-(ethylenedithio)dipyrimidine-\k^2^N:N'] ; _journal_coeditor_code GK2225 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1123 _journal_volume 65 _journal_year 2009 _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 111.655 _cell_angle_gamma 90.000 _cell_length_a 14.2010 _cell_length_b 8.0640 _cell_length_c 16.9400 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file gk2225Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.86 _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 66494.26 61511.40 1150.32 o 4 0 0 128061.75 122557.80 2612.59 o 6 0 0 71086.05 70539.48 925.61 o 8 0 0 49776.91 50935.03 509.92 o 10 0 0 21524.45 22077.35 230.81 o 12 0 0 6939.00 6854.38 121.03 o 14 0 0 2301.02 2339.07 62.94 o 16 0 0 297.94 275.14 25.50 o 1 1 0 1247.77 1419.39 18.81 o 3 1 0 440.67 532.95 6.70 o 5 1 0 9591.72 9523.78 65.47 o 7 1 0 1440.66 1296.24 12.79 o 9 1 0 5914.54 5917.76 53.51 o 11 1 0 439.20 440.00 17.69 o 13 1 0 3843.94 3670.70 56.50 o 15 1 0 1174.05 1092.75 37.13 o 17 1 0 720.54 729.68 34.70 o 0 2 0 15417.32 16808.13 175.19 o 2 2 0 18637.65 19838.82 127.81 o 4 2 0 8861.10 9417.48 73.41 o 6 2 0 3855.24 3458.68 25.73 o 8 2 0 7589.16 7814.08 56.23 o 10 2 0 6928.77 6883.93 87.73 o 12 2 0 42.31 68.91 9.79 o 14 2 0 1104.20 1127.80 38.37 o 16 2 0 347.40 356.35 20.49 o 1 3 0 19131.44 19926.17 128.27 o 3 3 0 11657.09 11344.23 77.96 o 5 3 0 26441.99 28235.98 190.48 o 7 3 0 7986.49 7927.17 61.03 o 9 3 0 5481.89 5806.06 53.35 o 11 3 0 3866.39 3974.55 47.67 o 13 3 0 2848.68 3023.00 62.94 o 15 3 0 1795.32 1888.10 40.82 o 0 4 0 7758.27 7547.46 69.02 o 2 4 0 8318.27 8537.19 55.11 o 4 4 0 9587.56 9741.01 96.54 o 6 4 0 3146.25 3237.87 32.30 o 8 4 0 2107.41 2206.43 35.87 o 10 4 0 1466.29 1493.35 25.34 o 12 4 0 916.86 908.67 21.33 o 14 4 0 154.67 163.76 23.14 o 1 5 0 2027.40 1896.86 17.05 o 3 5 0 2600.70 2602.77 28.31 o 5 5 0 1000.64 1063.27 18.84 o 7 5 0 748.10 709.69 17.69 o 9 5 0 755.84 787.81 32.53 o 11 5 0 336.74 337.49 18.20 o 13 5 0 24.12 12.43 9.93 o 15 5 0 112.33 133.84 21.52 o 0 6 0 4372.11 4414.55 58.94 o 2 6 0 7250.26 7382.87 57.98 o 4 6 0 6154.33 6108.22 55.59 o 6 6 0 2472.54 2474.82 51.12 o 8 6 0 1370.80 1337.70 31.83 o 10 6 0 979.18 956.45 28.89 o 12 6 0 388.49 370.59 21.63 o 14 6 0 57.88 66.95 13.93 o 1 7 0 2280.91 2160.37 43.02 o 3 7 0 1258.07 1278.51 87.75 o 5 7 0 260.73 214.07 24.13 o 7 7 0 731.30 668.70 39.06 o 9 7 0 111.50 98.51 22.14 o 11 7 0 60.50 49.13 19.16 o 0 8 0 71.07 72.77 14.43 o 2 8 0 393.46 345.71 17.67 o 4 8 0 366.60 386.47 28.73 o 6 8 0 863.11 883.26 44.53 o 8 8 0 53.87 56.47 17.17 o 10 8 0 5.61 18.53 16.29 o 1 9 0 165.78 119.46 14.88 o 3 9 0 135.96 136.45 21.39 o 5 9 0 86.70 62.07 20.90 o 7 9 0 121.96 100.01 21.77 o 0 10 0 51.54 9.58 16.05 o 2 10 0 1028.57 1006.15 49.13 o 4 10 0 410.57 399.77 37.56 o -17 1 1 357.75 380.99 21.81 o -15 1 1 1346.76 1294.62 33.19 o -13 1 1 2611.09 2508.55 44.09 o -11 1 1 1434.91 1504.71 24.69 o -9 1 1 1483.72 1324.43 15.92 o -7 1 1 10117.54 10607.42 68.11 o -5 1 1 6329.04 6533.96 42.65 o -3 1 1 15181.79 15683.29 135.21 o -1 1 1 7488.95 7911.65 124.76 o 1 1 1 4921.38 5313.62 86.32 o 3 1 1 3606.32 3869.39 29.36 o 5 1 1 1813.71 1997.35 16.04 o 7 1 1 235.17 268.54 12.60 o 9 1 1 913.86 911.32 13.40 o 11 1 1 690.16 686.33 16.97 o 13 1 1 1.00 5.40 8.35 o 15 1 1 40.26 47.44 11.29 o -16 2 1 993.84 992.61 29.75 o -14 2 1 359.84 387.23 19.05 o -12 2 1 273.56 249.31 14.28 o -10 2 1 763.99 811.43 14.45 o -8 2 1 53.11 98.37 9.55 o -6 2 1 459.56 452.72 7.04 o -4 2 1 1.06 29.99 10.00 o -2 2 1 16471.70 17632.71 128.85 o 0 2 1 8700.27 9547.54 84.20 o 2 2 1 2060.43 2128.54 22.46 o 4 2 1 2216.93 2365.10 23.13 o 6 2 1 9512.67 10025.58 63.92 o 8 2 1 461.88 485.46 7.98 o 10 2 1 4085.97 4100.65 56.13 o 12 2 1 7.59 14.72 6.12 o 14 2 1 17.71 16.18 8.92 o 16 2 1 10.18 15.43 10.21 o -15 3 1 112.96 120.64 13.49 o -13 3 1 2320.96 2185.31 40.91 o -11 3 1 2499.48 2354.01 82.50 o -9 3 1 1536.12 1493.90 18.32 o -7 3 1 7563.43 7992.06 61.14 o -5 3 1 17342.69 17850.65 132.84 o -3 3 1 15854.61 15682.35 112.73 o -1 3 1 16838.37 17190.65 103.24 o 1 3 1 13412.31 13441.44 87.56 o 3 3 1 30105.25 30882.70 257.96 o 5 3 1 9238.70 8749.28 64.94 o 7 3 1 9436.10 9651.22 78.21 o 9 3 1 3152.07 3075.77 38.03 o 11 3 1 3965.58 4119.56 49.44 o 13 3 1 1025.38 1126.68 31.78 o 15 3 1 353.06 363.18 42.79 o -16 4 1 21.62 12.81 15.80 o -14 4 1 396.73 397.93 19.16 o -12 4 1 555.45 585.86 17.39 o -10 4 1 5225.01 5308.59 51.37 o -8 4 1 2639.18 2640.39 29.59 o -6 4 1 8374.17 8703.47 70.51 o -4 4 1 21732.34 22465.59 150.25 o -2 4 1 15181.57 15361.18 107.48 o 0 4 1 24082.55 25348.61 162.35 o 2 4 1 39631.35 39841.75 296.83 o 4 4 1 12661.39 12075.74 96.49 o 6 4 1 14395.70 15086.50 128.69 o 8 4 1 14889.96 14802.04 129.49 o 10 4 1 4692.74 4568.45 52.27 o 12 4 1 2556.40 2539.83 37.77 o 14 4 1 1721.68 1667.74 37.36 o -15 5 1 235.46 244.91 25.25 o -13 5 1 140.44 122.43 13.81 o -11 5 1 50.95 35.96 9.88 o -9 5 1 478.61 469.28 19.26 o -7 5 1 27.38 47.93 9.92 o -5 5 1 119.84 181.54 6.61 o -3 5 1 3136.16 3361.12 26.48 o -1 5 1 46.64 22.85 5.20 o 1 5 1 1980.76 1960.34 17.41 o 3 5 1 2950.35 2890.58 23.86 o 5 5 1 1695.35 1537.71 24.85 o 7 5 1 2019.81 1984.40 36.73 o 9 5 1 1230.42 1317.26 23.51 o 11 5 1 683.76 670.78 18.40 o 13 5 1 803.43 823.54 28.84 o -14 6 1 1625.04 1723.24 90.61 o -12 6 1 3789.91 4067.41 68.09 o -10 6 1 2378.72 2504.69 48.04 o -8 6 1 10470.69 10803.04 256.86 o -6 6 1 8860.07 8864.13 104.53 o -4 6 1 9132.54 8986.22 61.19 o -2 6 1 10041.80 10047.65 75.07 o 0 6 1 10876.38 10689.48 86.31 o 2 6 1 3984.08 4195.99 40.42 o 4 6 1 10080.87 10016.55 98.08 o 6 6 1 3607.33 3525.95 88.19 o 8 6 1 1533.47 1591.14 57.34 o 10 6 1 1527.34 1518.29 36.40 o 12 6 1 1415.73 1478.92 38.42 o -13 7 1 411.00 411.09 34.83 o -11 7 1 1183.62 1282.66 55.60 o -9 7 1 4225.41 4516.06 112.69 o -7 7 1 2018.91 2045.77 66.42 o -5 7 1 4759.60 4873.66 70.17 o -3 7 1 5946.62 6086.39 78.55 o -1 7 1 6891.56 6882.28 73.48 o 1 7 1 9561.46 9757.39 97.33 o 3 7 1 3334.14 3402.22 43.81 o 5 7 1 5271.16 5270.82 74.72 o 7 7 1 2871.03 2987.24 84.21 o 9 7 1 3515.98 3487.02 95.15 o 11 7 1 269.33 322.03 32.09 o -10 8 1 24.97 39.31 17.04 o -8 8 1 0.02 4.98 13.81 o -6 8 1 106.72 106.10 19.40 o -4 8 1 14.86 19.16 12.69 o -2 8 1 12.27 17.90 9.27 o 0 8 1 292.25 369.47 18.19 o 2 8 1 12.88 20.55 17.54 o 4 8 1 12.61 28.73 13.68 o 6 8 1 190.83 196.65 23.88 o 8 8 1 0.86 -12.56 13.06 o 10 8 1 225.43 211.21 26.62 o -9 9 1 1216.24 1265.37 59.83 o -7 9 1 1061.00 1163.38 55.23 o -5 9 1 1421.46 1277.81 54.98 o -3 9 1 1781.06 1789.66 63.69 o -1 9 1 6189.28 6283.94 95.46 o 1 9 1 2042.69 2093.47 47.20 o 3 9 1 2053.99 2069.27 70.03 o 5 9 1 1929.80 2018.90 71.65 o 7 9 1 1672.99 1792.02 68.66 o -4 10 1 824.36 879.78 48.14 o -2 10 1 673.89 742.95 43.91 o 0 10 1 994.02 977.92 33.90 o 2 10 1 719.70 734.25 44.53 o 4 10 1 1101.21 1043.97 53.49 o -16 0 2 562.74 535.35 32.84 o -14 0 2 1789.07 1714.28 51.00 o -12 0 2 2476.90 2458.97 59.33 o -10 0 2 8919.10 8523.13 135.21 o -8 0 2 15001.55 14927.49 254.87 o -6 0 2 1391.87 1068.50 14.88 o -4 0 2 53292.69 54296.05 460.56 o -2 0 2 95422.30 90354.48 1677.96 o 2 0 2 33736.29 34283.33 537.84 o 6 0 2 50416.30 48872.88 1158.96 o 8 0 2 43964.47 43770.23 437.02 o 10 0 2 26246.60 26078.59 238.55 o 12 0 2 6210.23 6195.51 114.06 o 14 0 2 7866.66 7792.37 141.55 o 16 0 2 4931.66 4807.99 106.97 o -17 1 2 1345.86 1370.56 51.62 o -15 1 2 1593.80 1589.50 36.32 o -13 1 2 2619.06 2708.50 45.73 o -11 1 2 8733.61 8767.93 99.95 o -9 1 2 15120.78 14739.01 129.68 o -7 1 2 20018.83 21304.42 130.49 o -5 1 2 38011.73 39562.30 287.30 o -3 1 2 50965.38 51124.48 406.54 o -1 1 2 14486.31 15444.23 182.52 o 1 1 2 60597.41 61337.73 819.39 o 3 1 2 14777.21 14887.57 107.03 o 5 1 2 8155.01 8501.38 60.75 o 7 1 2 2572.82 2669.70 41.07 o 9 1 2 1046.80 1018.39 14.68 o 11 1 2 915.33 871.03 19.39 o 13 1 2 138.94 146.13 12.85 o 15 1 2 34.19 18.16 10.35 o -16 2 2 22.07 28.85 10.46 o -14 2 2 120.34 147.52 13.01 o -12 2 2 1005.51 1046.68 25.66 o -10 2 2 4807.69 5054.82 46.06 o -8 2 2 1689.70 1761.32 20.37 o -6 2 2 7974.36 7880.21 63.75 o -4 2 2 12714.85 12852.86 77.79 o -2 2 2 14112.52 14766.26 107.19 o 0 2 2 65858.61 66639.03 580.49 o 2 2 2 3314.51 2903.29 31.09 o 4 2 2 6248.71 6304.43 53.57 o 6 2 2 11003.15 10764.04 75.89 o 8 2 2 9325.43 9706.54 72.24 o 10 2 2 323.12 320.50 14.29 o 12 2 2 1412.19 1339.60 63.04 o 14 2 2 573.75 569.49 22.68 o 16 2 2 233.73 232.04 19.72 o -15 3 2 2448.37 2477.28 46.54 o -13 3 2 9350.51 9489.40 110.92 o -11 3 2 6083.02 6247.93 136.14 o -9 3 2 27161.67 27778.80 183.47 o -7 3 2 28539.84 29466.58 199.79 o -5 3 2 32842.82 32928.51 195.45 o -3 3 2 32089.39 31990.49 327.96 o -1 3 2 31176.34 31145.35 211.00 o 1 3 2 35822.89 35305.75 229.98 o 3 3 2 27530.86 28805.02 418.87 o 5 3 2 12094.23 12623.88 96.88 o 7 3 2 4537.42 4247.59 39.13 o 9 3 2 3782.19 4010.34 46.28 o 11 3 2 2177.30 2192.47 33.23 o 13 3 2 762.16 840.90 21.58 o 15 3 2 324.67 350.02 19.66 o -16 4 2 9.39 18.41 16.17 o -14 4 2 97.08 88.01 11.61 o -12 4 2 447.91 473.03 17.35 o -10 4 2 246.46 244.58 10.17 o -8 4 2 508.82 585.94 15.96 o -6 4 2 144.48 197.60 19.12 o -4 4 2 9117.02 9879.81 70.63 o -2 4 2 212.74 240.27 8.78 o 0 4 2 5126.53 5102.86 43.11 o 2 4 2 7073.82 7542.54 62.59 o 4 4 2 3839.57 3972.00 44.19 o 6 4 2 5520.07 5712.03 74.64 o 8 4 2 2905.30 3073.07 41.19 o 10 4 2 2013.40 2127.76 33.18 o 12 4 2 1861.83 2020.54 33.46 o 14 4 2 256.38 268.60 17.50 o -15 5 2 93.58 97.77 20.27 o -13 5 2 195.85 206.08 15.96 o -11 5 2 1028.99 1028.91 39.43 o -9 5 2 470.56 482.43 16.37 o -7 5 2 2508.54 2490.51 35.34 o -5 5 2 3137.22 3108.26 28.80 o -3 5 2 3796.83 3923.53 29.83 o -1 5 2 4373.90 4534.30 35.23 o 1 5 2 4840.55 4928.61 40.08 o 3 5 2 2196.99 2100.27 27.18 o 5 5 2 2314.59 2403.93 41.98 o 7 5 2 1625.08 1692.38 33.53 o 9 5 2 321.64 357.62 13.03 o 11 5 2 227.23 276.95 13.52 o 13 5 2 33.36 68.70 12.73 o -14 6 2 33.60 41.55 13.02 o -12 6 2 259.78 269.59 19.66 o -10 6 2 276.77 253.91 17.72 o -8 6 2 167.21 208.60 29.82 o -6 6 2 161.27 144.85 9.66 o -4 6 2 1580.61 1702.87 37.93 o -2 6 2 153.68 184.54 11.75 o 0 6 2 1158.60 1054.84 20.16 o 2 6 2 2798.49 2872.54 54.18 o 4 6 2 975.40 985.69 20.22 o 6 6 2 3495.52 3415.75 86.57 o 8 6 2 768.23 853.28 42.29 o 10 6 2 1401.24 1367.87 55.60 o 12 6 2 1168.68 1268.36 55.85 o -13 7 2 270.35 262.58 29.73 o -11 7 2 32.66 13.56 17.54 o -9 7 2 436.28 431.12 33.34 o -7 7 2 273.70 253.87 26.25 o -5 7 2 81.13 103.60 20.08 o -3 7 2 74.10 64.57 13.74 o -1 7 2 56.51 37.04 9.96 o 1 7 2 0.79 -5.55 5.55 o 3 7 2 230.47 235.69 30.02 o 5 7 2 397.49 464.35 19.38 o 7 7 2 591.85 569.56 37.56 o 9 7 2 644.78 698.42 42.17 o 11 7 2 138.10 186.20 26.25 o -10 8 2 65.87 114.93 22.39 o -8 8 2 870.46 916.22 46.77 o -6 8 2 881.47 880.52 42.91 o -4 8 2 753.66 785.74 39.68 o -2 8 2 1123.40 1129.54 31.05 o 0 8 2 14.86 23.13 11.94 o 2 8 2 2290.30 2139.52 50.81 o 4 8 2 304.37 279.25 25.37 o 6 8 2 85.40 99.51 18.04 o 8 8 2 53.76 102.37 21.02 o 10 8 2 319.62 278.00 31.97 o -9 9 2 9.26 3.73 16.67 o -7 9 2 3.82 39.43 17.29 o -5 9 2 52.01 39.93 17.17 o -3 9 2 11.60 5.85 14.80 o -1 9 2 291.03 273.75 20.35 o 1 9 2 20.75 4.09 10.39 o 3 9 2 113.37 88.81 19.78 o 5 9 2 44.23 52.99 20.90 o 7 9 2 29.02 20.27 17.91 o -4 10 2 764.63 772.93 46.64 o -2 10 2 275.33 318.68 32.22 o 0 10 2 915.47 944.51 38.56 o 2 10 2 902.10 910.62 48.63 o 4 10 2 496.99 492.32 38.68 o -17 1 3 256.90 284.83 20.15 o -15 1 3 225.21 250.07 17.01 o -13 1 3 1430.24 1354.06 53.61 o -11 1 3 2750.74 2711.88 34.31 o -9 1 3 4847.64 4902.58 55.37 o -7 1 3 27090.09 29070.28 220.95 o -5 1 3 13149.87 13399.32 141.91 o -3 1 3 29394.22 30208.61 239.78 o -1 1 3 3986.45 4335.49 54.14 o 1 1 3 70427.96 73127.27 594.74 o 3 1 3 15272.98 16198.10 137.58 o 5 1 3 1332.45 1216.58 13.66 o 7 1 3 1847.33 1939.60 20.29 o 9 1 3 205.15 197.45 8.35 o 11 1 3 1914.61 1925.31 30.34 o 13 1 3 291.22 300.11 17.72 o 15 1 3 29.49 30.25 10.69 o -16 2 3 0.67 13.11 9.01 o -14 2 3 127.00 139.04 12.20 o -12 2 3 139.00 138.51 9.02 o -10 2 3 1070.42 1078.50 16.71 o -8 2 3 3696.78 3718.33 40.77 o -6 2 3 2048.04 2047.00 23.70 o -4 2 3 1177.73 1257.35 20.86 o -2 2 3 47.91 21.82 2.89 o 0 2 3 27808.47 28701.63 251.65 o 2 2 3 4251.80 5102.14 50.40 o 4 2 3 3609.26 4195.28 35.69 o 6 2 3 842.04 965.46 12.86 o 8 2 3 105.54 91.82 5.38 o 10 2 3 23.97 26.35 8.70 o 12 2 3 41.35 37.66 7.00 o 14 2 3 346.71 382.48 19.63 o -17 3 3 438.73 469.51 23.13 o -15 3 3 1043.67 1037.12 29.22 o -13 3 3 3096.72 3031.28 41.98 o -11 3 3 95.17 126.05 16.42 o -9 3 3 6766.89 6604.05 66.00 o -7 3 3 5559.95 5656.89 45.05 o -5 3 3 9889.86 10303.46 64.37 o -3 3 3 13553.03 13963.46 117.08 o -1 3 3 6113.72 6037.12 51.15 o 1 3 3 18801.81 18726.13 158.71 o 3 3 3 13333.82 13659.68 143.40 o 5 3 3 12159.63 12180.60 116.50 o 7 3 3 2859.47 2778.67 28.98 o 9 3 3 6141.14 5958.67 62.44 o 11 3 3 2707.57 2742.07 38.87 o 13 3 3 1436.61 1488.85 29.35 o 15 3 3 451.04 511.99 23.40 o -16 4 3 474.14 509.98 34.08 o -14 4 3 893.39 939.23 40.55 o -12 4 3 2800.86 2881.38 42.01 o -10 4 3 607.40 661.32 14.42 o -8 4 3 5983.38 6000.96 53.19 o -6 4 3 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