#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220189.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_2220189_Fobs loop_ _publ_author_name 'Xu, Qun' 'Zhang, Wen-Zhi' 'Chen, Zhi-Qiang' _publ_section_title ; Poly[\m-aqua-[\m-1,1'-(butane-1,4-diyl)diimidazole]bis(\m~4~-naphthalene-1,4-dicarboxylato)dicadmium(II)] ; _journal_coeditor_code HB2837 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1562 _journal_volume 64 _journal_year 2008 _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 127.390 _cell_angle_gamma 90.000 _cell_length_a 18.7734 _cell_length_b 14.9118 _cell_length_c 14.2298 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb2837Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 431.33 _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 20154.63 22354.53 351.55 o 4 0 0 1158.88 929.74 28.45 o 6 0 0 4782.53 4706.09 157.32 o 8 0 0 28839.05 30259.95 353.57 o 10 0 0 67481.09 68947.95 1152.46 o 12 0 0 35219.88 35804.71 721.56 o 14 0 0 8215.74 8004.60 302.39 o 16 0 0 258.08 186.99 77.80 o 18 0 0 5919.34 6116.43 300.49 o 1 1 0 186045.14 164936.78 2046.32 o 3 1 0 32057.07 33001.90 343.82 o 5 1 0 73.16 -4.06 8.10 o 7 1 0 495.76 323.43 25.15 o 9 1 0 55208.73 56330.88 519.50 o 11 1 0 30234.83 29378.36 826.87 o 13 1 0 12355.17 11669.80 253.89 o 15 1 0 2847.59 2610.69 127.77 o 17 1 0 2181.75 2032.19 121.03 o 0 2 0 74098.68 77304.95 786.44 o 2 2 0 137846.66 132440.86 1171.12 o 4 2 0 25422.78 25852.12 254.37 o 6 2 0 3621.93 4055.99 80.07 o 8 2 0 15508.51 14552.27 142.55 o 10 2 0 34158.49 34377.00 469.90 o 12 2 0 24573.18 24261.28 388.00 o 14 2 0 5749.66 5341.25 174.00 o 16 2 0 6.33 50.38 46.11 o 18 2 0 2476.16 2418.87 268.67 o 1 3 0 54572.52 53976.96 395.33 o 3 3 0 74773.49 76933.77 498.34 o 5 3 0 16042.40 17116.04 138.65 o 7 3 0 25369.98 26964.88 208.46 o 9 3 0 21053.03 20997.32 197.23 o 11 3 0 30521.36 31608.28 455.38 o 13 3 0 3662.88 3728.49 140.75 o 15 3 0 2621.71 2654.27 234.25 o 17 3 0 62.51 67.56 87.72 o 0 4 0 6309.76 7551.07 111.67 o 2 4 0 17237.73 17326.97 152.47 o 4 4 0 26191.10 27217.58 316.62 o 6 4 0 960.01 1209.31 31.59 o 8 4 0 10905.43 11087.06 121.31 o 10 4 0 12730.83 12521.49 208.22 o 12 4 0 3049.12 2908.44 120.18 o 14 4 0 2927.39 3126.76 134.97 o 16 4 0 764.25 882.05 91.78 o 1 5 0 2948.40 2649.10 95.15 o 3 5 0 23308.82 24005.71 185.43 o 5 5 0 7424.27 8137.66 88.17 o 7 5 0 9672.14 10058.86 106.88 o 9 5 0 7426.05 7338.42 92.86 o 11 5 0 4012.30 4057.80 119.40 o 13 5 0 7434.37 7152.24 197.39 o 15 5 0 465.44 516.20 73.96 o 17 5 0 13.53 -6.43 51.40 o 0 6 0 18044.03 18454.51 239.28 o 2 6 0 1494.68 1342.97 37.43 o 4 6 0 635.52 589.36 24.53 o 6 6 0 3759.16 4068.49 63.68 o 8 6 0 568.57 547.92 29.25 o 10 6 0 1389.83 1411.02 74.72 o 12 6 0 2029.21 2058.91 121.61 o 14 6 0 2556.92 2425.28 121.10 o 16 6 0 13.81 53.44 47.76 o 1 7 0 3632.98 3518.25 72.16 o 3 7 0 93.36 105.68 17.61 o 5 7 0 2788.68 2747.24 96.46 o 7 7 0 47.54 60.40 15.76 o 9 7 0 437.76 453.14 28.73 o 11 7 0 122.01 147.68 32.64 o 13 7 0 1140.24 1099.59 85.86 o 15 7 0 12.73 -7.49 40.09 o 17 7 0 8.20 8.42 46.84 o 0 8 0 150.20 179.46 26.45 o 2 8 0 273.88 277.37 26.71 o 4 8 0 8059.36 8169.29 98.64 o 6 8 0 101.89 66.62 22.16 o 8 8 0 1386.81 1351.78 65.75 o 10 8 0 146.56 123.81 26.65 o 12 8 0 1907.07 1648.69 95.61 o 14 8 0 32.50 17.30 39.08 o 16 8 0 0.05 15.95 44.84 o 1 9 0 2203.24 2146.43 62.70 o 3 9 0 2346.48 2227.41 75.41 o 5 9 0 1657.13 1703.66 46.84 o 7 9 0 96.84 146.63 22.61 o 9 9 0 2271.49 2364.50 60.59 o 11 9 0 306.92 369.58 66.93 o 13 9 0 170.07 149.58 83.58 o 15 9 0 765.35 792.41 86.76 o 0 10 0 24802.52 25911.78 530.95 o 2 10 0 5044.84 4817.89 130.15 o 4 10 0 625.89 544.92 40.41 o 6 10 0 425.03 440.25 30.37 o 8 10 0 944.77 964.66 42.30 o 10 10 0 2773.72 2799.74 102.89 o 12 10 0 1370.72 1436.48 91.90 o 14 10 0 832.51 792.38 83.87 o 1 11 0 17812.61 17683.06 231.65 o 3 11 0 3435.37 3110.77 196.23 o 5 11 0 11.00 28.00 18.28 o 7 11 0 1079.09 1143.50 44.98 o 9 11 0 5644.03 5541.82 109.57 o 11 11 0 2302.24 2309.44 147.83 o 13 11 0 1594.50 1726.34 105.25 o 0 12 0 23631.59 23176.14 524.22 o 2 12 0 5042.59 4721.88 109.82 o 4 12 0 1427.70 1518.73 65.69 o 6 12 0 214.06 247.81 29.74 o 8 12 0 2119.16 2115.69 62.07 o 10 12 0 2649.16 2811.72 95.63 o 12 12 0 6797.68 6850.33 197.89 o 1 13 0 11211.64 11017.05 242.35 o 3 13 0 9104.92 8906.95 162.85 o 5 13 0 17.80 36.04 18.78 o 7 13 0 1694.03 1575.78 60.31 o 9 13 0 4560.15 4665.50 121.98 o 11 13 0 7936.35 8593.49 219.94 o 13 13 0 1692.54 1630.80 158.87 o 0 14 0 7691.91 7754.30 293.07 o 2 14 0 9641.67 9512.33 259.26 o 4 14 0 754.98 649.93 72.21 o 6 14 0 112.30 86.10 31.39 o 8 14 0 1971.33 1808.48 131.36 o 1 15 0 8248.88 8372.93 224.60 o 3 15 0 2963.55 3050.81 296.35 o 5 15 0 1989.63 1935.56 110.77 o 7 15 0 2040.57 2058.50 113.16 o 9 15 0 4863.12 4853.75 240.98 o 0 16 0 6118.43 6549.06 291.87 o 2 16 0 9409.66 9491.87 331.54 o 4 16 0 1189.19 1125.28 133.17 o 6 16 0 237.99 295.74 60.51 o 8 16 0 3390.97 3358.36 211.31 o 1 17 0 5198.95 5329.46 357.85 o 3 17 0 4217.11 4324.62 172.64 o 5 17 0 89.74 150.17 50.28 o 0 18 0 7143.48 6988.24 323.61 o 2 18 0 4203.40 4585.18 233.30 o -19 1 1 916.41 843.03 98.94 o -17 1 1 251.97 201.22 56.55 o -15 1 1 8.03 -2.95 38.05 o -13 1 1 502.13 565.27 65.56 o -11 1 1 13.45 2.78 34.59 o -9 1 1 1383.11 1368.98 75.88 o -7 1 1 419.43 460.60 20.53 o -5 1 1 150.23 121.99 13.27 o -3 1 1 3364.50 3434.10 43.45 o -1 1 1 3711.97 4210.39 40.77 o 1 1 1 1439.24 1321.66 18.57 o 3 1 1 6009.61 6035.51 67.03 o 5 1 1 188.37 220.53 14.92 o 7 1 1 7531.98 8158.89 96.04 o 9 1 1 5128.13 4807.99 139.53 o 11 1 1 378.48 287.34 61.84 o 13 1 1 970.81 923.16 126.35 o 15 1 1 278.62 253.70 84.35 o 17 1 1 809.39 748.19 135.07 o -18 2 1 1325.49 1160.42 104.53 o -16 2 1 411.56 482.23 71.18 o -14 2 1 9692.02 9246.46 223.14 o -12 2 1 7909.59 7672.45 186.78 o -10 2 1 333.83 329.63 45.26 o -8 2 1 9.45 18.77 9.79 o -6 2 1 4051.74 3916.82 51.53 o -4 2 1 38060.05 38836.01 262.23 o -2 2 1 54822.95 57633.97 416.86 o 0 2 1 2338.58 2195.67 50.44 o 2 2 1 16461.72 17502.91 147.72 o 4 2 1 17054.44 17971.04 159.05 o 6 2 1 5160.34 4868.89 70.05 o 8 2 1 6162.01 5976.02 125.47 o 10 2 1 12186.09 11528.86 231.82 o 12 2 1 2268.60 1983.43 138.77 o 14 2 1 4474.24 4288.58 396.66 o 16 2 1 963.02 982.65 97.20 o -17 3 1 1742.64 1734.85 117.34 o -15 3 1 7281.65 7112.64 156.38 o -13 3 1 4848.85 4733.40 151.72 o -11 3 1 5895.43 5178.04 203.20 o -9 3 1 144.01 195.50 23.13 o -7 3 1 997.69 896.15 25.93 o -5 3 1 30122.74 31453.75 224.52 o -3 3 1 39750.88 41521.02 312.61 o -1 3 1 204.39 201.20 10.13 o 1 3 1 26085.17 27873.87 195.09 o 3 3 1 24477.88 25966.92 190.08 o 5 3 1 26677.75 28677.13 215.38 o 7 3 1 15524.24 15968.57 143.04 o 9 3 1 15653.52 15359.41 213.21 o 11 3 1 6534.91 6081.17 172.33 o 13 3 1 2031.90 2013.49 111.05 o 15 3 1 2916.35 2643.27 133.38 o 17 3 1 1310.53 1345.89 115.49 o -18 4 1 2774.52 3206.01 452.98 o -16 4 1 8806.73 8562.53 618.23 o -14 4 1 19834.53 19830.43 289.95 o -12 4 1 3163.40 2973.08 90.31 o -10 4 1 922.85 977.69 50.57 o -8 4 1 740.53 583.19 24.76 o -6 4 1 38837.79 41055.86 292.41 o -4 4 1 40848.68 41866.29 290.83 o -2 4 1 34909.14 35538.39 276.46 o 0 4 1 48.07 101.55 18.61 o 2 4 1 1392.94 1365.93 28.85 o 4 4 1 59327.03 64693.98 546.11 o 6 4 1 33364.11 34223.49 338.07 o 8 4 1 23739.47 24699.69 233.67 o 10 4 1 11641.16 11707.38 265.43 o 12 4 1 1392.60 1245.67 88.88 o 14 4 1 2198.49 2145.35 116.75 o 16 4 1 1539.64 1797.94 121.78 o -17 5 1 5374.51 5326.63 299.72 o -15 5 1 12846.91 12424.54 373.37 o -13 5 1 36346.45 37299.98 720.35 o -11 5 1 5846.73 5881.51 123.09 o -9 5 1 202.87 193.49 19.04 o -7 5 1 17090.02 17523.12 154.16 o -5 5 1 60112.69 63011.55 429.32 o -3 5 1 44503.35 45701.41 355.49 o -1 5 1 27759.92 28169.30 263.30 o 1 5 1 2717.28 2642.08 55.75 o 3 5 1 30627.87 31767.50 235.40 o 5 5 1 32818.34 32592.81 248.14 o 7 5 1 49058.01 50545.43 397.82 o 9 5 1 10587.96 10962.38 174.66 o 11 5 1 2351.12 2262.34 106.90 o 13 5 1 145.04 148.14 47.81 o 15 5 1 1840.40 1976.62 117.89 o -18 6 1 2606.19 2656.94 191.39 o -16 6 1 10254.08 10038.90 257.30 o -14 6 1 22351.92 22508.29 390.13 o -12 6 1 9902.43 10017.72 175.42 o -10 6 1 5466.32 5411.38 94.10 o -8 6 1 11949.67 12230.17 196.72 o -6 6 1 21320.48 20800.84 176.97 o -4 6 1 93510.01 97783.89 904.98 o -2 6 1 14481.73 13446.08 136.17 o 0 6 1 1316.63 1019.89 37.96 o 2 6 1 1158.65 1174.08 31.56 o 4 6 1 22228.75 22874.36 237.18 o 6 6 1 58375.13 61151.03 433.32 o 8 6 1 27158.39 28392.26 238.70 o 10 6 1 2693.78 2711.08 109.71 o 12 6 1 969.84 948.72 80.14 o 14 6 1 942.22 1007.07 90.87 o 16 6 1 4001.75 4112.92 174.60 o -17 7 1 6842.19 7174.19 336.03 o -15 7 1 13769.99 13535.00 297.64 o -13 7 1 20662.16 21246.61 292.20 o -11 7 1 5462.98 5328.13 120.23 o -9 7 1 1492.63 1411.76 43.42 o -7 7 1 22195.98 22826.71 198.00 o -5 7 1 45838.18 46897.50 343.12 o -3 7 1 33648.36 33281.72 284.60 o -1 7 1 23181.02 23163.45 209.55 o 1 7 1 13883.39 14489.60 176.94 o 3 7 1 8947.78 9275.99 101.60 o 5 7 1 47314.39 48464.71 357.03 o 7 7 1 44794.91 45391.96 468.16 o 9 7 1 8468.56 8253.09 124.68 o 11 7 1 8394.05 8300.75 282.21 o 13 7 1 118.67 71.23 42.32 o 15 7 1 2849.94 2702.97 147.57 o -16 8 1 7289.55 7571.77 440.56 o -14 8 1 15030.66 15733.63 315.22 o -12 8 1 15362.61 15294.15 232.39 o -10 8 1 6139.52 6275.04 108.70 o -8 8 1 223.33 224.94 23.51 o -6 8 1 20401.60 20159.03 183.54 o -4 8 1 47909.34 48470.38 399.71 o -2 8 1 57259.16 59659.92 722.97 o 0 8 1 9458.86 9007.59 134.49 o 2 8 1 1848.68 1886.59 58.53 o 4 8 1 13982.55 14288.65 143.03 o 6 8 1 21256.49 21068.95 193.71 o 8 8 1 21943.54 22100.34 207.13 o 10 8 1 22529.71 22174.71 363.06 o 12 8 1 2170.99 2399.50 212.78 o 14 8 1 542.92 461.26 71.15 o -15 9 1 7888.85 7838.93 222.17 o -13 9 1 7372.40 7512.63 200.24 o -11 9 1 11276.41 11277.23 189.65 o -9 9 1 226.90 238.97 26.46 o -7 9 1 3264.44 3295.05 66.06 o -5 9 1 24878.84 24932.48 243.96 o -3 9 1 46104.74 47162.70 456.05 o -1 9 1 17405.95 16168.67 171.85 o 1 9 1 3953.10 3809.02 104.80 o 3 9 1 2759.74 2640.39 61.09 o 5 9 1 15700.68 16087.67 162.64 o 7 9 1 23796.01 24092.76 222.06 o 9 9 1 18604.63 18532.96 355.22 o 11 9 1 3550.24 3549.69 133.93 o 13 9 1 1.00 -33.45 33.45 o 15 9 1 2849.81 2903.27 286.95 o -16 10 1 3434.30 3109.10 203.38 o -14 10 1 6286.75 6717.77 336.28 o -12 10 1 5526.96 5782.65 168.82 o -10 10 1 284.84 293.10 32.95 o -8 10 1 1380.61 1314.69 46.98 o -6 10 1 9682.43 9646.28 120.93 o -4 10 1 18931.26 18778.36 234.04 o -2 10 1 38271.84 37925.10 389.82 o 0 10 1 21184.94 22297.16 265.98 o 2 10 1 4.38 32.37 23.36 o 4 10 1 2133.31 1825.94 55.05 o 6 10 1 11093.46 11115.21 135.13 o 8 10 1 30731.26 31861.84 317.08 o 10 10 1 11713.20 11673.31 228.42 o 12 10 1 892.35 919.56 114.88 o 14 10 1 1369.37 1317.65 105.17 o -15 11 1 4800.96 4917.34 249.60 o -13 11 1 5188.71 5078.87 167.78 o -11 11 1 2027.76 2162.12 130.52 o -9 11 1 467.08 479.43 34.10 o -7 11 1 6431.43 6452.48 101.04 o -5 11 1 13111.70 13081.72 232.68 o -3 11 1 14935.71 14639.38 202.43 o -1 11 1 20432.51 21623.40 453.67 o 1 11 1 1194.94 1134.88 54.86 o 3 11 1 1026.92 969.78 74.64 o 5 11 1 6004.36 5929.65 106.67 o 7 11 1 7962.95 8130.02 117.67 o 9 11 1 13597.57 13674.93 217.61 o 11 11 1 1177.16 1392.51 94.22 o 13 11 1 0.08 -11.89 37.58 o -14 12 1 1267.12 1585.95 156.28 o -12 12 1 2317.26 2438.26 167.84 o -10 12 1 240.86 250.37 33.64 o -8 12 1 3930.36 4085.08 90.27 o -6 12 1 1595.31 1539.30 58.06 o -4 12 1 14712.34 14304.70 207.98 o -2 12 1 9883.81 9553.94 164.58 o 0 12 1 3078.08 2923.93 86.96 o 2 12 1 904.75 816.99 51.82 o 4 12 1 83.32 81.16 20.31 o 6 12 1 8822.85 8598.98 137.97 o 8 12 1 7559.42 7706.81 135.27 o 10 12 1 1117.90 1121.86 68.22 o 12 12 1 74.93 -12.92 36.13 o -13 13 1 1581.11 1751.37 155.42 o -11 13 1 1829.41 1867.64 143.86 o -9 13 1 423.29 389.35 40.66 o -7 13 1 4575.37 4576.27 119.46 o -5 13 1 216.24 304.48 71.07 o -3 13 1 10149.15 9973.80 228.63 o -1 13 1 6771.40 6899.87 367.59 o 1 13 1 100.32 113.90 34.29 o 3 13 1 330.55 413.99 43.79 o 5 13 1 3763.19 3490.16 102.28 o 7 13 1 4467.42 4547.72 120.50 o 9 13 1 1542.34 1679.72 95.38 o 11 13 1 418.70 474.02 93.84 o -12 14 1 1067.92 1168.85 135.41 o -10 14 1 1.01 -27.99 27.99 o -8 14 1 1271.07 1163.60 69.33 o -6 14 1 5033.46 4747.23 138.01 o -4 14 1 989.71 979.53 135.58 o -2 14 1 2286.03 2188.69 244.95 o 0 14 1 686.81 741.33 81.33 o 2 14 1 139.87 119.03 30.15 o 4 14 1 618.72 661.63 54.73 o 6 14 1 745.17 942.52 63.05 o 8 14 1 608.97 637.20 57.20 o 10 14 1 105.09 117.15 41.47 o -9 15 1 31.22 98.71 64.43 o -7 15 1 231.00 247.58 41.60 o -5 15 1 2113.19 2153.31 290.23 o -3 15 1 40.62 59.74 51.84 o -1 15 1 983.81 1062.01 89.05 o 1 15 1 247.91 334.17 62.98 o 3 15 1 0.96 25.33 39.28 o 5 15 1 442.97 394.98 65.81 o 7 15 1 31.13 23.43 90.48 o 9 15 1 31.21 -28.81 50.37 o -8 16 1 43.57 136.46 51.17 o -6 16 1 47.69 146.56 50.11 o -4 16 1 155.36 197.66 56.49 o -2 16 1 0.95 13.86 41.24 o 0 16 1 45.83 -3.33 42.78 o 2 16 1 448.96 485.49 72.90 o 4 16 1 177.81 215.76 63.48 o 6 16 1 54.25 77.43 48.73 o 8 16 1 24.30 -47.95 47.95 o -7 17 1 55.44 115.69 52.14 o -5 17 1 12.70 4.19 42.24 o -3 17 1 58.92 85.44 46.85 o -1 17 1 504.23 467.83 75.87 o 1 17 1 60.83 70.52 46.92 o 3 17 1 31.89 30.37 43.64 o 5 17 1 286.94 369.01 66.54 o -4 18 1 440.93 312.18 69.80 o -2 18 1 801.35 859.00 105.48 o 0 18 1 486.20 524.99 118.68 o 2 18 1 1.64 0.00 50.89 o -18 0 2 11131.92 11457.66 402.27 o -16 0 2 2321.40 2412.73 168.88 o -14 0 2 7541.05 7208.00 264.27 o -12 0 2 950.14 804.88 90.04 o -10 0 2 74764.86 78806.04 1254.75 o -8 0 2 54015.57 51225.17 828.51 o -6 0 2 19496.08 17968.25 329.13 o -4 0 2 5915.26 5221.35 115.32 o -2 0 2 425.22 236.15 22.94 o 0 0 2 919.62 1134.86 47.35 o 2 0 2 3711.47 3085.52 166.12 o 4 0 2 49737.27 47505.01 519.76 o 6 0 2 24103.94 23050.41 317.66 o 8 0 2 2885.08 2674.00 79.20 o 10 0 2 300.50 106.09 63.31 o 12 0 2 5302.33 4607.25 222.35 o 14 0 2 18229.60 18654.28 521.98 o 16 0 2 6615.27 7112.44 325.85 o -19 1 2 10269.04 10534.78 279.54 o -17 1 2 10876.03 11203.10 270.99 o -15 1 2 1214.42 1252.59 180.09 o -13 1 2 4272.97 4240.07 138.87 o -11 1 2 19522.52 20046.70 312.00 o -9 1 2 91024.05 94108.64 1019.28 o -7 1 2 92176.03 92436.02 782.37 o -5 1 2 18794.27 18085.63 146.08 o -3 1 2 48933.52 50396.44 365.45 o -1 1 2 18832.45 19902.15 140.88 o 1 1 2 39989.66 41223.84 309.42 o 3 1 2 74982.72 74676.05 587.62 o 5 1 2 57062.80 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