#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228582.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228582_Fobs loop_ _publ_author_name 'Wang, Jian-Qiang' 'Du, Ren-Jun' 'Wang, Wei' 'Luan, Chang-Jun' 'Guo, Cheng' _publ_section_title ; Poly[di-\m~2~-chlorido-\m~2~-(1,4-dioxane-\k^2^O:O')-cadmium(II)] ; _journal_coeditor_code VM2060 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1682 _journal_volume 66 _journal_year 2010 _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 102.865 _cell_angle_gamma 90.000 _cell_length_a 15.1449 _cell_length_b 13.8871 _cell_length_c 11.5943 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file vm2060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091228B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 746.19 _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 0 498.73 475.26 12.72 o 4 0 0 1032.49 1232.47 33.12 o 6 0 0 243832.80 235366.88 3592.10 o 8 0 0 257.69 323.41 25.45 o 10 0 0 9896.44 10274.58 302.20 o 12 0 0 42415.19 43266.47 700.22 o 14 0 0 227.26 243.88 63.62 o 16 0 0 23.11 10.60 53.02 o 18 0 0 4402.76 4071.75 222.67 o 1 1 0 2856.30 2940.85 44.37 o 3 1 0 2326.77 2521.80 148.45 o 5 1 0 7.69 23.38 9.32 o 7 1 0 440.45 485.95 35.20 o 9 1 0 17255.93 18169.82 220.15 o 11 1 0 1673.06 1823.99 50.56 o 13 1 0 824.79 790.37 46.33 o 15 1 0 131.26 121.94 41.24 o 17 1 0 2.41 -23.86 37.49 o 0 2 0 111482.90 113205.17 1933.62 o 2 2 0 1764.18 1797.93 26.08 o 4 2 0 19888.44 21030.97 235.01 o 6 2 0 225438.97 225216.77 2452.65 o 8 2 0 235.71 240.23 20.24 o 10 2 0 1296.07 1242.15 40.94 o 12 2 0 22283.95 22947.56 281.23 o 14 2 0 137.75 107.44 60.97 o 16 2 0 1048.25 1087.96 85.98 o 18 2 0 5533.84 5428.40 187.33 o 1 3 0 3164.86 3317.34 34.80 o 3 3 0 427976.81 387948.84 4182.72 o 5 3 0 17009.76 17692.72 476.52 o 7 3 0 974.77 1006.68 30.05 o 9 3 0 43492.48 45775.05 512.64 o 11 3 0 116.74 167.27 21.51 o 13 3 0 198.86 204.57 30.98 o 15 3 0 3693.51 3671.34 151.10 o 17 3 0 791.71 809.13 124.59 o 0 4 0 34428.89 35771.68 457.84 o 2 4 0 35603.76 36229.81 325.89 o 4 4 0 47099.76 47483.47 466.61 o 6 4 0 11100.71 11970.99 229.85 o 8 4 0 4087.45 4241.71 71.28 o 10 4 0 12026.35 12292.72 165.04 o 12 4 0 5192.59 5431.76 94.78 o 14 4 0 1195.80 1170.06 72.46 o 16 4 0 1423.02 1545.36 91.79 o 1 5 0 1934.75 2100.55 33.75 o 3 5 0 324264.91 315532.06 4454.21 o 5 5 0 1840.23 1920.02 50.98 o 7 5 0 2796.68 2875.86 50.28 o 9 5 0 64665.55 66452.53 734.75 o 11 5 0 3559.39 3912.84 76.25 o 13 5 0 12.05 -19.09 27.99 o 15 5 0 11682.27 11708.43 273.36 o 17 5 0 612.31 690.82 76.24 o 0 6 0 22291.54 22357.75 255.29 o 2 6 0 56639.19 57118.82 696.37 o 4 6 0 30819.70 31086.43 315.00 o 6 6 0 16643.00 16888.53 186.95 o 8 6 0 19268.59 19288.53 215.23 o 10 6 0 10899.89 10821.63 208.43 o 12 6 0 229.11 293.68 25.73 o 14 6 0 3670.64 3697.28 111.68 o 16 6 0 951.38 792.45 63.07 o 1 7 0 18272.41 17872.86 178.42 o 3 7 0 57896.88 58467.05 649.64 o 5 7 0 1339.36 1485.23 33.12 o 7 7 0 18023.06 18001.01 202.51 o 9 7 0 30109.27 30105.52 323.34 o 11 7 0 1192.73 1179.71 40.06 o 13 7 0 3420.98 3544.59 83.77 o 15 7 0 4650.88 4917.50 164.82 o 0 8 0 127402.61 127067.44 1598.46 o 2 8 0 29670.08 30284.83 365.02 o 4 8 0 11123.96 11076.71 116.32 o 6 8 0 31223.99 31987.22 335.63 o 8 8 0 23422.16 24029.78 265.53 o 10 8 0 3155.55 3241.13 65.39 o 12 8 0 7073.94 6999.86 209.05 o 14 8 0 4240.01 4268.38 149.82 o 16 8 0 3254.64 3386.41 144.30 o 1 9 0 65198.21 65310.95 735.53 o 3 9 0 725.06 741.87 43.57 o 5 9 0 17289.27 17222.82 225.26 o 7 9 0 18665.43 18749.66 245.71 o 9 9 0 2119.76 2286.92 63.98 o 11 9 0 8798.43 8878.00 163.76 o 13 9 0 3788.15 3584.32 126.14 o 15 9 0 1949.39 1950.54 143.15 o 2 10 0 8548.00 8871.71 154.51 o 4 10 0 138.52 152.58 25.08 o 6 10 0 27065.68 27811.98 394.10 o 8 10 0 14916.05 14977.78 211.25 o 10 10 0 254.73 229.74 30.19 o 12 10 0 3667.02 3803.48 216.94 o 14 10 0 10190.63 10606.28 376.42 o 1 11 0 18556.61 17233.66 293.00 o 3 11 0 6277.04 6097.67 130.58 o 5 11 0 47679.16 46935.76 549.78 o 7 11 0 15959.61 15071.65 213.90 o 9 11 0 1182.98 1165.50 51.58 o 11 11 0 8836.90 8718.61 151.89 o 13 11 0 3778.99 3680.64 115.10 o 0 12 0 2653.30 2765.28 349.92 o 2 12 0 4251.73 4406.13 111.10 o 4 12 0 6293.42 6069.25 135.54 o 6 12 0 1454.65 1473.39 64.98 o 8 12 0 172.46 156.93 32.73 o 10 12 0 996.59 1041.35 71.96 o 12 12 0 1796.20 2012.66 154.18 o 1 13 0 21151.20 20581.21 324.46 o 3 13 0 8126.31 7881.54 163.17 o 5 13 0 27477.82 27182.62 409.05 o 7 13 0 1454.36 1471.95 73.27 o 9 13 0 1576.82 1497.84 69.98 o 11 13 0 20136.29 20722.23 423.18 o 0 14 0 1258.36 1242.62 76.24 o 2 14 0 8987.89 8784.21 178.32 o 4 14 0 7787.20 7536.02 163.00 o 6 14 0 312.80 322.87 43.40 o 8 14 0 7091.63 7002.32 158.99 o 10 14 0 1224.92 1090.10 70.27 o 1 15 0 1826.86 1873.79 78.28 o 3 15 0 589.52 557.77 51.54 o 5 15 0 5810.48 5834.67 145.63 o 7 15 0 1207.61 1218.53 70.27 o 0 16 0 2760.13 2528.94 169.66 o 2 16 0 17044.49 16771.32 294.83 o 4 16 0 1925.40 1964.90 86.58 o 6 16 0 2400.11 2456.65 95.88 o 1 17 0 153.90 177.00 48.30 o -17 1 1 14610.90 14777.64 469.21 o -15 1 1 60.36 -19.96 31.70 o -13 1 1 570.55 619.14 34.15 o -11 1 1 21395.64 22129.88 269.98 o -9 1 1 197.00 215.28 18.27 o -7 1 1 15.49 52.46 12.24 o -5 1 1 51094.42 51297.67 766.64 o -3 1 1 1303.66 1433.06 47.72 o -1 1 1 15.56 32.80 5.04 o 1 1 1 410283.53 323148.28 3118.18 o 3 1 1 129.55 167.23 10.53 o 5 1 1 572.51 592.41 17.83 o 7 1 1 290470.78 283660.94 3065.17 o 9 1 1 241.10 247.73 17.43 o 11 1 1 6108.69 6278.36 96.76 o 13 1 1 63592.36 63815.66 1678.01 o 15 1 1 9.98 -43.59 34.46 o 17 1 1 2040.97 2220.86 280.99 o -18 2 1 20.54 -34.46 37.49 o -16 2 1 1900.77 1917.91 99.29 o -14 2 1 2258.14 2318.95 99.48 o -12 2 1 674.96 662.91 34.63 o -10 2 1 476.35 601.06 33.39 o -8 2 1 5482.74 5989.69 92.59 o -6 2 1 2008.82 2208.43 47.71 o -4 2 1 2172.65 2221.08 54.26 o -2 2 1 122708.47 119201.01 1300.64 o 0 2 1 1821.87 2072.22 22.40 o 2 2 1 3661.33 3897.68 50.71 o 4 2 1 145592.69 147116.50 2666.29 o 6 2 1 13249.28 13931.57 195.85 o 8 2 1 2710.45 2840.40 57.13 o 10 2 1 90508.84 93165.59 1151.18 o 12 2 1 3127.25 3201.37 112.28 o 14 2 1 1099.98 1013.35 78.46 o 16 2 1 8118.54 8093.96 278.34 o -17 3 1 5053.66 5261.32 170.54 o -15 3 1 1670.87 1654.00 88.04 o -13 3 1 562.28 517.93 39.79 o -11 3 1 6383.01 6434.84 155.01 o -9 3 1 2725.09 2844.15 57.27 o -7 3 1 219.76 209.74 20.24 o -5 3 1 84589.78 89815.05 1330.86 o -3 3 1 15443.47 15263.29 176.24 o -1 3 1 1879.67 1818.04 30.05 o 1 3 1 102285.41 100087.20 888.24 o 3 3 1 20313.73 20748.76 192.76 o 5 3 1 11660.58 12344.34 148.65 o 7 3 1 87783.50 91132.09 980.84 o 9 3 1 2504.74 2445.29 55.09 o 11 3 1 2708.98 2783.97 60.06 o 13 3 1 31018.05 30848.52 558.44 o 15 3 1 215.05 210.32 48.74 o 17 3 1 1803.48 1648.30 103.04 o -16 4 1 4020.57 4024.17 142.31 o -14 4 1 11549.23 12184.24 210.25 o -12 4 1 4115.93 4027.04 80.20 o -10 4 1 3129.06 3322.04 66.45 o -8 4 1 16424.89 16738.82 207.25 o -6 4 1 12.03 36.73 13.66 o -4 4 1 7874.40 8280.77 126.50 o -2 4 1 77060.23 76724.02 747.88 o 0 4 1 5811.63 5651.21 77.95 o 2 4 1 17516.67 18153.62 188.00 o 4 4 1 368706.31 353630.19 4406.07 o 6 4 1 6391.44 6423.26 106.31 o 8 4 1 0.52 13.42 8.86 o 10 4 1 89642.57 91577.30 998.43 o 12 4 1 2632.64 2724.02 130.96 o 14 4 1 2547.25 2569.38 108.52 o 16 4 1 18874.78 18748.77 455.95 o -17 5 1 65.19 70.54 42.99 o -15 5 1 72.43 93.16 38.17 o -13 5 1 1055.26 1068.47 45.03 o -11 5 1 3501.27 3559.84 73.09 o -9 5 1 3256.58 3263.57 64.74 o -7 5 1 3883.17 4055.69 87.24 o -5 5 1 24.38 26.92 14.04 o -3 5 1 27068.39 28043.14 283.90 o -1 5 1 3161.19 3107.34 41.22 o 1 5 1 61.09 239.20 26.51 o 3 5 1 53097.16 55305.30 612.45 o 5 5 1 20165.35 20441.35 245.39 o 7 5 1 2167.64 2469.10 51.81 o 9 5 1 20319.78 20832.05 254.27 o 11 5 1 18148.26 18188.37 275.49 o 13 5 1 146.00 181.17 41.24 o 15 5 1 4762.45 4764.29 156.92 o 17 5 1 3591.81 3345.41 196.16 o -16 6 1 1.11 -47.55 31.70 o -14 6 1 11559.05 11614.68 206.40 o -12 6 1 150.88 156.64 21.48 o -10 6 1 1494.52 1668.62 43.74 o -8 6 1 25960.79 26888.24 286.56 o -6 6 1 648.25 688.30 29.57 o -4 6 1 2695.45 2744.84 63.07 o -2 6 1 102990.45 105579.14 1033.36 o 0 6 1 7325.95 7541.07 83.98 o 2 6 1 888.12 988.17 39.56 o 4 6 1 101832.88 103317.00 1003.75 o 6 6 1 1410.65 1460.05 35.87 o 8 6 1 4366.15 4442.66 71.50 o 10 6 1 67473.47 70116.51 705.22 o 12 6 1 677.16 678.98 45.15 o 14 6 1 3245.91 3300.59 101.82 o 16 6 1 13291.30 13610.78 324.13 o -15 7 1 2124.07 2196.94 106.79 o -13 7 1 11728.31 12265.75 162.96 o -11 7 1 12.45 6.39 14.24 o -9 7 1 7127.94 7110.96 130.29 o -7 7 1 10965.16 11454.25 139.54 o -5 7 1 3341.23 3651.96 78.05 o -3 7 1 21413.80 22185.91 245.66 o -1 7 1 59351.66 60593.49 548.27 o 1 7 1 51773.46 52531.22 586.74 o 3 7 1 32275.77 32757.21 440.38 o 5 7 1 29381.40 29896.85 312.06 o 7 7 1 56378.56 56260.04 566.29 o 9 7 1 30241.91 30604.63 329.59 o 11 7 1 7419.88 7527.36 127.81 o 13 7 1 12288.12 11693.03 320.76 o 15 7 1 6514.03 6297.68 196.58 o -16 8 1 191.63 149.97 82.18 o -14 8 1 1933.58 2063.34 81.45 o -12 8 1 423.14 378.81 34.31 o -10 8 1 3.24 6.21 15.89 o -8 8 1 8963.52 9283.87 122.56 o -6 8 1 4081.31 4020.97 102.54 o -4 8 1 41.36 47.67 12.72 o -2 8 1 20253.78 20602.32 221.77 o 0 8 1 25709.03 25564.15 297.34 o 2 8 1 4220.04 4169.34 75.81 o 4 8 1 15275.39 15345.29 202.02 o 6 8 1 21037.53 21224.75 234.51 o 8 8 1 13619.60 13739.03 167.27 o 10 8 1 12960.60 12759.80 202.79 o 12 8 1 6155.28 5893.72 199.51 o 14 8 1 6402.32 5986.01 187.33 o -15 9 1 7097.65 7018.15 204.29 o -13 9 1 3265.23 3518.05 104.97 o -11 9 1 8703.53 8762.42 144.90 o -9 9 1 7196.20 6911.85 119.89 o -7 9 1 25824.79 26118.76 323.97 o -5 9 1 8623.21 8727.38 131.03 o -3 9 1 581.75 557.66 26.08 o -1 9 1 32121.39 33295.10 313.08 o 1 9 1 45759.86 46753.83 533.76 o 3 9 1 5142.09 5210.20 100.25 o 5 9 1 10189.80 10311.92 152.34 o 7 9 1 35821.11 36584.96 435.52 o 9 9 1 13642.62 13418.75 192.87 o 11 9 1 11.18 17.55 42.88 o 13 9 1 10097.93 10213.34 256.78 o 15 9 1 8073.01 8067.81 232.43 o -14 10 1 39.74 11.66 34.60 o -12 10 1 1808.64 1837.49 63.06 o -10 10 1 5804.61 5488.50 107.90 o -8 10 1 863.85 860.46 45.56 o -6 10 1 11928.33 11816.56 210.44 o -4 10 1 8695.23 8818.35 135.92 o -2 10 1 827.56 811.89 35.80 o 0 10 1 38026.82 38395.71 466.03 o 2 10 1 27766.88 27293.40 389.61 o 4 10 1 1640.41 1689.25 52.92 o 6 10 1 32952.41 33607.23 407.22 o 8 10 1 21971.48 21403.30 280.45 o 10 10 1 2673.40 2566.85 70.89 o 12 10 1 13295.28 13772.61 316.47 o 14 10 1 7294.40 7456.87 223.04 o -13 11 1 2845.18 2813.12 110.72 o -11 11 1 1252.56 1344.21 57.63 o -9 11 1 1375.82 1416.91 54.10 o -7 11 1 8119.36 8018.95 135.16 o -5 11 1 9041.83 9294.17 172.31 o -3 11 1 153.55 152.59 30.30 o -1 11 1 3317.57 3337.90 76.53 o 1 11 1 8620.32 8614.61 163.53 o 3 11 1 225.05 275.46 29.57 o 5 11 1 298.83 235.76 31.08 o 7 11 1 10562.92 10369.17 162.88 o 9 11 1 231.13 225.46 31.64 o 11 11 1 751.55 733.04 64.06 o 13 11 1 4234.67 4157.28 157.32 o -12 12 1 8741.80 8986.05 184.19 o -10 12 1 9012.20 9576.14 188.64 o -8 12 1 1513.00 1474.59 67.20 o -6 12 1 7878.46 7421.56 152.99 o -4 12 1 49870.98 49061.05 668.17 o -2 12 1 2791.81 2838.48 86.24 o 0 12 1 4424.02 4368.60 93.08 o 2 12 1 39572.13 38433.50 538.52 o 4 12 1 11178.64 11012.53 198.92 o 6 12 1 26212.18 25508.05 405.19 o 8 12 1 9167.49 9061.92 177.06 o 10 12 1 3793.34 4047.06 96.72 o 12 12 1 20191.48 20308.22 341.32 o -11 13 1 12.34 66.90 69.50 o -9 13 1 1.82 33.57 28.80 o -7 13 1 41.34 37.11 28.46 o -5 13 1 37.14 46.84 27.21 o -3 13 1 2350.52 2230.02 78.28 o -1 13 1 102.04 98.54 23.86 o 1 13 1 0.40 15.48 26.40 o 3 13 1 10009.24 9569.96 247.50 o 5 13 1 5553.80 5381.83 129.56 o 7 13 1 0.07 -5.73 25.64 o 9 13 1 2499.65 2690.87 91.42 o 11 13 1 2294.91 2431.45 118.05 o -10 14 1 13092.41 13299.05 247.82 o -8 14 1 957.07 1001.01 64.98 o -6 14 1 2640.99 2537.74 89.55 o -4 14 1 16720.44 17014.96 389.02 o -2 14 1 2804.84 2613.47 88.44 o 0 14 1 4718.83 4283.60 116.24 o 2 14 1 17161.61 16835.78 283.64 o 4 14 1 2877.56 2810.87 94.79 o 6 14 1 3506.59 3429.64 104.97 o 8 14 1 3795.16 3658.14 109.93 o 10 14 1 1450.10 1548.80 124.59 o -7 15 1 4131.49 4035.37 118.02 o -5 15 1 1881.31 1883.73 80.34 o -3 15 1 2275.23 2290.23 86.58 o -1 15 1 18215.15 16438.08 348.65 o 1 15 1 2519.00 2440.20 89.65 o 3 15 1 5428.62 5515.40 180.83 o 5 15 1 6625.94 6469.49 154.05 o 7 15 1 2101.63 2218.07 88.44 o -6 16 1 2638.41 2930.18 102.67 o -4 16 1 5485.39 5535.15 143.39 o -2 16 1 306.37 377.44 65.22 o 0 16 1 632.76 729.47 73.03 o 2 16 1 1532.49 1474.37 75.21 o 4 16 1 5.66 40.37 28.09 o 6 16 1 499.89 533.48 54.02 o -1 17 1 15671.89 15693.99 354.26 o 1 17 1 2841.04 2911.41 105.90 o -18 0 2 2204.73 2438.81 164.35 o -16 0 2 52077.79 52884.98 1288.33 o -14 0 2 1408.75 1652.35 72.46 o -12 0 2 5279.76 5577.93 135.87 o -10 0 2 84547.84 88418.12 1364.78 o -8 0 2 4611.17 5132.10 153.75 o -6 0 2 2921.58 2857.64 95.43 o -4 0 2 193.17 243.88 26.51 o -2 0 2 4406.52 4384.67 286.29 o 0 0 2 697.79 808.76 19.23 o 2 0 2 41328.39 37501.82 571.78 o 4 0 2 198.78 174.96 37.11 o 6 0 2 2672.73 2829.35 62.62 o 8 0 2 194364.45 197244.61 2999.45 o 10 0 2 7902.51 7820.60 153.81 o 12 0 2 252.05 307.50 68.92 o 14 0 2 58795.73 60212.01 1447.38 o 16 0 2 733.48 694.53 106.04 o -17 1 2 81.43 148.25 58.32 o -15 1 2 1646.97 1705.55 56.64 o -13 1 2 9314.02 9375.72 141.44 o -11 1 2 20.40 23.26 12.85 o -9 1 2 5826.78 6086.45 127.46 o -7 1 2 113.89 82.84 16.56 o -5 1 2 16811.21 17860.85 286.77 o -3 1 2 1269.27 1188.75 37.49 o -1 1 2 93156.63 97219.01 757.63 o 1 1 2 325.33 362.53 24.06 o 3 1 2 221.11 248.48 18.41 o 5 1 2 479.31 650.47 22.67 o 7 1 2 975.58 1040.32 25.58 o 9 1 2 2148.04 2358.96 45.63 o 11 1 2 18817.16 18651.33 361.75 o 13 1 2 132.60 174.96 46.75 o 15 1 2 341.23 365.13 61.77 o 17 1 2 3980.30 3883.02 155.55 o -18 2 2 875.14 987.63 119.29 o -16 2 2 30670.00 31975.44 592.29 o -14 2 2 1505.84 1634.83 51.72 o -12 2 2 70.13 56.79 22.19 o -10 2 2 37219.00 39612.68 622.32 o -8 2 2 1206.76 1266.33 39.79 o -6 2 2 4587.23 5243.43 153.75 o -4 2 2 78203.47 78539.19 1165.91 o -2 2 2 73.64 68.18 10.16 o 0 2 2 729.09 809.95 22.81 o 2 2 2 56471.00 57173.48 508.69 o 4 2 2 386.63 413.16 18.73 o 6 2 2 416.31 436.48 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