#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220311.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_2220311_Fobs loop_ _publ_author_name 'Zhou, Hu' 'Chen, Ying-Ying' 'Liu, Wen-Yan' 'Yuan, Ai-Hua' _publ_section_title ; Poly[bis[3,10-bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]tetra-\m-cyanido-tetracyanidodicopper(II)molybdenum(IV)] tetrahydrate] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1528 _journal_volume 64 _journal_year 2008 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.0707 _cell_length_b 20.0707 _cell_length_c 15.4380 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file pv2114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50402Am in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 474.60 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 159804.14 157892.25 1278.33 o 2 2 0 101166.09 101495.38 768.07 o -2 4 0 964.16 1130.77 156.70 o 0 4 0 225246.06 216804.05 1440.66 o 2 4 0 57686.88 56505.84 1819.83 o 4 4 0 1886.73 2911.25 628.38 o -4 6 0 34.24 1134.56 428.40 o -2 6 0 29000.93 34341.94 1697.46 o 0 6 0 9709.86 9870.26 306.26 o 2 6 0 59100.34 56826.96 776.76 o 4 6 0 10281.20 10463.18 182.87 o 6 6 0 11706.64 11723.63 764.33 o -6 8 0 36856.13 35282.45 298.20 o -4 8 0 114512.66 112389.57 1048.08 o -2 8 0 59271.34 55481.23 809.02 o 0 8 0 76887.27 71869.39 883.15 o 2 8 0 17197.42 18375.68 129.16 o 4 8 0 39067.79 38504.77 424.56 o 6 8 0 3739.33 4072.89 211.89 o 8 8 0 30315.02 29753.07 526.30 o -8 10 0 10019.07 11256.14 464.17 o -6 10 0 182.37 950.23 277.32 o -4 10 0 20715.50 20905.22 185.55 o -2 10 0 1496.09 1878.95 374.80 o 0 10 0 19488.33 19587.49 241.05 o 2 10 0 409.68 388.09 71.55 o 4 10 0 1734.97 1960.53 139.20 o 6 10 0 243.59 600.88 196.11 o 8 10 0 12923.17 12702.99 368.20 o 10 10 0 442.21 428.38 34.82 o -10 12 0 737.51 630.22 122.01 o -8 12 0 11505.24 11182.21 832.79 o -6 12 0 14141.79 13431.39 627.21 o -4 12 0 74435.52 73502.53 1590.53 o -2 12 0 12228.84 12727.91 247.50 o 0 12 0 18527.74 17052.62 566.45 o 2 12 0 4219.19 4031.09 102.65 o 4 12 0 20524.67 20831.26 362.16 o 6 12 0 3280.22 3021.81 108.31 o 8 12 0 25985.89 25649.43 556.36 o 10 12 0 7348.02 7427.32 603.21 o 12 12 0 11140.35 12215.42 838.87 o -12 14 0 2069.53 1798.21 392.96 o -10 14 0 68.02 179.62 83.50 o -8 14 0 1334.98 1456.22 315.42 o -6 14 0 183.92 204.79 112.54 o -4 14 0 5823.48 6060.64 223.17 o -2 14 0 7056.02 6976.73 114.93 o 0 14 0 9540.86 9130.18 93.43 o 2 14 0 461.09 514.66 232.08 o 4 14 0 14467.88 14891.66 256.85 o 6 14 0 853.55 843.99 112.66 o 8 14 0 11647.82 10878.69 234.25 o 10 14 0 1271.08 1381.96 475.77 o 12 14 0 827.94 1272.01 290.45 o 14 14 0 369.94 432.21 448.95 o -14 16 0 7084.42 6445.32 245.73 o -12 16 0 8782.03 8168.08 212.04 o -10 16 0 4452.32 3842.48 155.76 o -8 16 0 18034.38 18835.36 385.93 o -6 16 0 7225.06 6645.12 209.65 o -4 16 0 39194.19 38055.25 293.47 o -2 16 0 3016.20 3155.66 141.06 o 0 16 0 20926.33 19710.31 255.40 o 2 16 0 3254.56 3320.72 389.69 o 4 16 0 12419.81 12164.36 293.96 o 6 16 0 9517.94 8891.39 312.72 o 8 16 0 12190.87 12563.64 316.48 o 10 16 0 4469.35 5030.05 430.37 o 12 16 0 11744.24 13229.63 409.08 o 14 16 0 3648.52 3335.80 440.93 o 16 16 0 8290.76 7473.06 308.24 o -16 18 0 536.27 589.33 325.11 o -14 18 0 605.77 708.74 483.10 o -12 18 0 2026.03 1994.36 93.77 o -10 18 0 311.74 299.46 151.73 o -8 18 0 13297.07 12610.16 174.40 o -6 18 0 1833.28 1748.20 143.51 o -4 18 0 6909.97 6800.89 157.36 o -2 18 0 1934.22 2270.27 440.17 o 0 18 0 1042.80 1363.00 335.41 o 2 18 0 495.44 647.30 152.70 o 4 18 0 751.86 1531.02 318.98 o 6 18 0 710.32 734.69 155.37 o 8 18 0 2226.09 2604.00 313.51 o 10 18 0 54.86 100.97 88.31 o 12 18 0 3742.77 3872.27 344.92 o 14 18 0 273.78 357.52 248.61 o 16 18 0 3146.60 3073.86 190.92 o -14 20 0 768.76 781.98 129.89 o -12 20 0 2297.76 2123.52 88.45 o -10 20 0 481.18 865.10 365.08 o -8 20 0 9512.41 9003.41 199.81 o -6 20 0 3420.64 2937.88 121.11 o -4 20 0 8164.70 7386.62 172.65 o -2 20 0 7084.49 6926.16 379.46 o 0 20 0 12691.17 13123.88 519.11 o 2 20 0 8952.12 8330.71 245.12 o 4 20 0 6241.91 5490.97 251.24 o 6 20 0 3673.17 3777.81 334.49 o 8 20 0 7287.64 6657.88 308.05 o 10 20 0 450.30 446.94 59.02 o 12 20 0 6173.88 5979.23 191.42 o 14 20 0 2682.06 3162.61 372.11 o -10 22 0 280.68 235.84 285.49 o -8 22 0 2915.34 2840.58 714.95 o -6 22 0 710.75 907.40 460.51 o -4 22 0 681.53 677.31 129.13 o -2 22 0 194.15 144.30 90.41 o 0 22 0 1325.18 1163.64 68.47 o 2 22 0 1463.63 1532.43 266.14 o 4 22 0 4674.70 5231.65 378.73 o 6 22 0 818.30 846.23 360.94 o 8 22 0 2537.52 2223.61 74.73 o 10 22 0 477.20 462.53 222.31 o -6 24 0 1272.20 2089.56 736.97 o -4 24 0 1192.05 1842.39 325.39 o -2 24 0 909.58 853.60 114.59 o 0 24 0 4098.04 3691.60 196.77 o 2 24 0 1650.35 1942.84 301.05 o 4 24 0 4063.79 3913.94 289.07 o 6 24 0 1203.96 1304.40 336.06 o 0 1 1 189001.36 184480.02 400.90 o -1 2 1 21400.76 20789.99 531.07 o 1 2 1 66913.66 63483.18 805.56 o -2 3 1 3762.19 3518.59 42.57 o 0 3 1 106582.63 103050.05 222.94 o 2 3 1 40207.42 37245.38 401.82 o -3 4 1 78131.50 75007.64 2252.75 o -1 4 1 56271.50 57689.30 474.78 o 1 4 1 52476.56 52219.93 1019.76 o 3 4 1 82654.52 78294.76 1705.42 o -4 5 1 28378.02 27208.79 830.99 o -2 5 1 19081.32 19709.52 357.84 o 0 5 1 1122.99 1065.70 91.77 o 2 5 1 1467.86 1896.87 121.64 o 4 5 1 9275.04 9053.22 119.58 o -5 6 1 565.57 717.73 106.24 o -3 6 1 60612.13 57087.70 173.37 o -1 6 1 13938.21 14735.45 395.37 o 1 6 1 39098.73 37440.66 121.48 o 3 6 1 27986.16 26201.69 455.37 o 5 6 1 2253.54 2261.58 86.08 o -6 7 1 9330.85 9996.37 238.79 o -4 7 1 7223.27 6952.08 464.02 o -2 7 1 629.01 1003.48 144.20 o 0 7 1 10280.16 10073.05 355.87 o 2 7 1 2030.91 2254.48 183.05 o 4 7 1 27462.48 25747.14 546.31 o 6 7 1 49.04 350.19 212.21 o -7 8 1 7412.39 7573.12 505.97 o -5 8 1 29431.47 29156.44 615.51 o -3 8 1 46527.47 43451.07 590.25 o -1 8 1 20054.05 19105.30 97.06 o 1 8 1 9227.63 8780.41 229.97 o 3 8 1 29515.46 28584.33 775.32 o 5 8 1 56875.34 55763.63 158.37 o 7 8 1 7315.88 6962.08 76.10 o -8 9 1 16775.09 16183.88 857.48 o -6 9 1 334.47 321.86 131.68 o -4 9 1 40375.04 37366.34 557.80 o -2 9 1 2396.11 2146.07 198.99 o 0 9 1 1535.01 1661.39 78.76 o 2 9 1 5885.11 6163.46 478.70 o 4 9 1 3986.82 4062.19 92.40 o 6 9 1 376.27 1121.88 114.32 o 8 9 1 2535.27 2800.75 98.57 o -9 10 1 379.91 774.02 100.68 o -7 10 1 35.85 45.93 84.79 o -5 10 1 20.01 117.58 66.26 o -3 10 1 3189.64 3582.35 127.92 o -1 10 1 163.78 146.54 17.91 o 1 10 1 1198.83 1156.84 31.81 o 3 10 1 1611.36 2056.19 137.32 o 5 10 1 954.03 997.22 22.61 o 7 10 1 4364.32 4471.69 167.06 o 9 10 1 453.49 991.97 107.34 o -10 11 1 20.18 81.86 50.75 o -8 11 1 8604.74 8705.68 399.00 o -6 11 1 327.58 614.16 161.91 o -4 11 1 14236.63 13612.29 180.66 o -2 11 1 930.01 850.55 138.30 o 0 11 1 15562.82 15924.20 259.73 o 2 11 1 1446.37 1722.47 126.35 o 4 11 1 35251.21 34764.30 454.85 o 6 11 1 1831.62 1950.46 90.26 o 8 11 1 8405.69 9686.96 289.71 o 10 11 1 478.84 494.50 256.57 o -11 12 1 2396.49 2481.56 113.43 o -9 12 1 2108.85 2069.22 82.87 o -7 12 1 10333.16 10620.41 314.25 o -5 12 1 36402.99 33948.92 502.87 o -3 12 1 55109.52 51486.14 266.19 o -1 12 1 14000.79 13239.04 317.01 o 1 12 1 1704.92 1825.63 123.94 o 3 12 1 12176.62 11226.88 382.81 o 5 12 1 9007.63 9702.04 442.73 o 7 12 1 11128.04 12465.24 214.34 o 9 12 1 3752.10 3448.09 261.43 o 11 12 1 5968.37 6445.55 322.29 o -12 13 1 7465.82 6980.87 230.38 o -10 13 1 457.07 524.40 54.02 o -8 13 1 8452.99 8146.71 94.66 o -6 13 1 4493.11 4623.12 185.59 o -4 13 1 24238.43 23204.56 696.12 o -2 13 1 1966.70 2049.02 109.76 o 0 13 1 23699.16 22350.43 762.59 o 2 13 1 15.45 149.12 65.03 o 4 13 1 15937.16 15195.46 890.86 o 6 13 1 30.02 154.47 71.75 o 8 13 1 11031.04 9967.52 184.40 o 10 13 1 983.02 938.08 198.09 o 12 13 1 3989.61 3984.09 217.29 o -13 14 1 675.03 617.17 68.44 o -11 14 1 314.32 491.91 223.88 o -9 14 1 16.25 137.40 46.19 o -7 14 1 1698.29 1772.84 56.83 o -5 14 1 114.56 121.57 127.41 o -3 14 1 1.81 93.77 47.58 o -1 14 1 157.72 245.04 63.15 o 1 14 1 445.04 462.44 31.26 o 3 14 1 3978.83 3955.68 216.22 o 5 14 1 388.62 399.48 178.28 o 7 14 1 2145.47 2214.75 152.16 o 9 14 1 377.76 301.74 179.28 o 11 14 1 4.44 73.95 94.11 o 13 14 1 258.33 269.62 86.01 o -14 15 1 1388.65 1420.45 106.89 o -12 15 1 4047.45 3964.92 121.58 o -10 15 1 599.67 613.57 89.45 o -8 15 1 3124.53 3275.80 237.10 o -6 15 1 205.04 253.89 73.63 o -4 15 1 8106.34 7637.39 230.50 o -2 15 1 2122.38 2553.54 101.84 o 0 15 1 11163.40 12023.72 460.44 o 2 15 1 96.45 223.92 165.73 o 4 15 1 10631.55 11230.73 177.78 o 6 15 1 1024.74 1366.98 243.87 o 8 15 1 7374.93 7006.34 389.50 o 10 15 1 129.79 134.84 54.26 o 12 15 1 1645.06 1712.71 221.35 o 14 15 1 560.28 532.43 89.75 o -15 16 1 3308.92 3699.23 275.95 o -13 16 1 2942.91 2753.94 155.42 o -11 16 1 4141.57 3896.60 132.64 o -9 16 1 2603.28 2927.86 117.98 o -7 16 1 6701.46 6322.26 116.73 o -5 16 1 10896.77 10844.88 371.97 o -3 16 1 9814.01 9229.00 153.05 o -1 16 1 9715.80 9570.54 238.81 o 1 16 1 1466.48 1436.49 80.38 o 3 16 1 6256.70 6290.52 147.74 o 5 16 1 9877.71 9273.71 75.00 o 7 16 1 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574.09 77.24 o 5 18 1 1688.77 1642.40 110.00 o 7 18 1 132.85 281.94 86.25 o 9 18 1 468.52 602.51 159.05 o 11 18 1 305.38 272.95 68.23 o 13 18 1 573.80 527.42 23.70 o 15 18 1 695.49 791.20 121.99 o -14 19 1 340.50 352.07 214.07 o -12 19 1 1600.26 1902.18 100.08 o -10 19 1 12.65 65.14 316.11 o -8 19 1 6260.79 5732.76 254.10 o -6 19 1 1146.32 1307.92 183.22 o -4 19 1 5895.61 5621.88 184.35 o -2 19 1 1173.57 1800.88 374.32 o 0 19 1 5323.02 4810.21 240.25 o 2 19 1 2503.76 2623.80 97.75 o 4 19 1 2627.11 2601.00 317.73 o 6 19 1 688.45 772.48 97.80 o 8 19 1 3391.52 3183.71 83.33 o 10 19 1 6.25 10.43 158.04 o 12 19 1 2734.50 2718.16 100.05 o 14 19 1 328.57 281.11 28.62 o -13 20 1 824.29 691.30 60.72 o -11 20 1 1060.28 1039.21 24.55 o -9 20 1 2204.23 2339.00 121.53 o -7 20 1 3250.66 3043.40 98.64 o -5 20 1 5207.15 5185.36 181.36 o -3 20 1 3324.81 3096.85 109.13 o -1 20 1 4760.98 4199.16 84.63 o 1 20 1 4547.24 4227.42 229.94 o 3 20 1 2466.49 2594.36 119.83 o 5 20 1 4054.82 4466.57 199.88 o 7 20 1 1440.54 1621.07 106.64 o 9 20 1 1125.12 1233.03 108.92 o 11 20 1 1195.56 1015.68 253.87 o 13 20 1 2295.20 2015.88 102.62 o -12 21 1 940.00 895.71 57.98 o -10 21 1 23.88 27.77 80.29 o -8 21 1 2560.34 2525.53 131.86 o -6 21 1 566.27 888.20 109.19 o -4 21 1 979.44 953.86 158.11 o -2 21 1 382.15 410.97 73.21 o 0 21 1 1617.93 1570.01 133.14 o 2 21 1 784.39 685.79 72.32 o 4 21 1 2935.70 3190.08 162.28 o 6 21 1 549.21 680.57 172.82 o 8 21 1 2604.16 2939.23 215.36 o 10 21 1 53.31 102.98 304.59 o 12 21 1 2225.06 2385.36 260.10 o -11 22 1 354.74 487.27 400.80 o -9 22 1 535.19 476.01 389.95 o -7 22 1 352.06 317.16 108.67 o -5 22 1 721.51 722.52 173.14 o -3 22 1 70.35 218.61 298.17 o -1 22 1 41.39 79.07 59.47 o 1 22 1 268.47 381.59 113.94 o 3 22 1 1210.41 1357.51 163.56 o 5 22 1 1493.16 1581.27 150.05 o 7 22 1 353.31 629.94 94.31 o 9 22 1 225.48 268.28 206.56 o 11 22 1 613.61 583.22 211.35 o -8 23 1 1407.57 1388.22 252.91 o -6 23 1 371.65 339.78 101.44 o -4 23 1 573.45 812.36 153.03 o -2 23 1 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55822.74 524.99 o 6 6 2 387.32 486.24 50.24 o -5 7 2 7206.69 6710.80 94.05 o -3 7 2 15313.77 16257.82 176.27 o -1 7 2 29989.31 27942.66 282.36 o 1 7 2 83883.16 80308.50 273.68 o 3 7 2 35609.96 34162.35 1094.17 o 5 7 2 41538.53 38118.55 517.01 o 7 7 2 303.06 314.06 48.73 o -6 8 2 22241.22 22774.99 374.43 o -4 8 2 71.02 646.74 176.96 o -2 8 2 13219.26 13070.12 516.31 o 0 8 2 3012.62 3211.78 119.34 o 2 8 2 41448.58 39237.39 842.86 o 4 8 2 2322.13 2528.78 90.78 o 6 8 2 22124.73 21500.87 90.72 o 8 8 2 513.47 627.74 94.62 o -7 9 2 8496.73 7996.87 145.73 o -5 9 2 36796.34 35743.17 606.77 o -3 9 2 16316.38 16034.65 551.39 o -1 9 2 3993.41 3989.01 157.32 o 1 9 2 11299.61 10866.95 92.30 o 3 9 2 181.18 260.45 64.62 o 5 9 2 5115.53 5490.09 428.91 o 7 9 2 1628.36 1637.23 133.20 o 9 9 2 19558.91 19649.61 365.96 o -8 10 2 12890.44 12016.22 107.56 o -6 10 2 15.63 36.53 25.56 o -4 10 2 31738.30 30059.88 726.39 o -2 10 2 1370.80 1321.10 65.06 o 0 10 2 5168.36 5330.64 748.37 o 2 10 2 1886.56 1687.16 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