#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018464.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_2018464_Fobs loop_ _publ_author_name 'He, Xiyun' 'Lv, Jianyi' 'Xu, Guohai' _publ_section_title ; Poly[(\m~3~-benzene-1,4-dicarboxylato)di-\m-chlorido-(triethanolamine)dicadmium(II)]: a cadmium--halide coordination polymer with a hydrogen-bonded three-dimensional framework ; _journal_coeditor_code SF3169 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m109 _journal_page_last m112 _journal_volume 68 _journal_year 2012 _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 101.221 _cell_angle_gamma 90.000 _cell_length_a 23.2510 _cell_length_b 8.9070 _cell_length_c 19.2330 _exptl_crystal_F_000 2368.00 _reflns_d_resolution_high 0.7457 _[local]_cod_data_source_file sf3169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 568.05 _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 28181.59 28943.11 519.26 o 4 0 0 281545.84 248479.98 4351.79 o 6 0 0 12979.16 13717.35 213.65 o 8 0 0 6073.22 6420.91 139.36 o 10 0 0 19044.41 19848.77 298.09 o 12 0 0 37855.88 40071.97 532.11 o 14 0 0 180282.86 175826.09 1973.07 o 16 0 0 1457.56 1426.61 166.70 o 18 0 0 89740.07 88559.23 1104.23 o 20 0 0 48212.36 48957.78 704.74 o 22 0 0 4320.23 4426.57 181.32 o 24 0 0 12941.04 13107.33 382.07 o 26 0 0 2294.34 2137.78 159.63 o 28 0 0 134.98 99.75 82.23 o 30 0 0 1.73 47.70 85.77 o 1 1 0 71951.48 67264.23 606.32 o 3 1 0 13909.76 14275.14 218.00 o 5 1 0 243.40 168.19 30.20 o 7 1 0 17.16 86.31 20.01 o 9 1 0 76224.51 76614.66 800.03 o 11 1 0 7952.60 7549.20 101.98 o 13 1 0 26416.56 26600.21 280.42 o 15 1 0 3942.84 4110.57 102.75 o 17 1 0 24355.52 24499.29 288.19 o 19 1 0 63.78 41.34 41.47 o 21 1 0 3435.51 3216.87 117.53 o 23 1 0 1375.50 1561.88 93.70 o 25 1 0 6120.73 6264.46 161.29 o 27 1 0 1448.41 1504.53 101.06 o 29 1 0 3911.12 4162.25 149.65 o 0 2 0 30709.87 31418.33 412.03 o 2 2 0 67076.80 67134.78 520.13 o 4 2 0 36855.71 38669.27 384.02 o 6 2 0 283056.81 262196.97 2171.32 o 8 2 0 170850.09 166044.63 1525.35 o 10 2 0 40834.11 42004.24 409.24 o 12 2 0 175233.86 170337.00 1217.28 o 14 2 0 4104.73 3952.64 96.88 o 16 2 0 1438.05 1361.01 71.21 o 18 2 0 5667.16 5659.35 230.31 o 20 2 0 3401.71 3514.86 166.67 o 22 2 0 5419.24 5686.50 167.83 o 24 2 0 12549.82 12550.94 260.73 o 26 2 0 19014.53 20233.14 357.03 o 28 2 0 309.37 362.95 79.16 o 30 2 0 7076.81 6693.12 377.65 o 1 3 0 6889.65 7094.39 83.51 o 3 3 0 6262.51 7138.41 82.83 o 5 3 0 10986.27 11944.68 130.89 o 7 3 0 1343.95 1681.25 45.37 o 9 3 0 2801.65 2942.76 69.87 o 11 3 0 60.83 126.59 29.55 o 13 3 0 64.73 94.47 31.55 o 15 3 0 1153.75 1036.46 69.25 o 17 3 0 2569.06 2435.30 115.14 o 19 3 0 4067.78 4023.26 132.19 o 21 3 0 5008.01 5174.24 154.97 o 23 3 0 1730.09 1913.40 113.84 o 25 3 0 21.29 60.54 56.71 o 27 3 0 371.76 382.83 90.23 o 29 3 0 14.19 -92.94 92.94 o 0 4 0 3057.96 3066.45 82.52 o 2 4 0 2694.41 2695.74 52.49 o 4 4 0 371.36 476.63 48.60 o 6 4 0 94496.80 94427.84 797.02 o 8 4 0 17988.87 17936.52 319.09 o 10 4 0 9885.81 9939.38 228.46 o 12 4 0 26331.09 26177.23 442.90 o 14 4 0 13463.95 13098.40 190.06 o 16 4 0 1760.84 1790.04 127.06 o 18 4 0 9624.32 9686.16 184.52 o 20 4 0 3626.86 3766.70 197.02 o 22 4 0 3.82 18.27 58.28 o 24 4 0 6039.54 6383.95 174.59 o 26 4 0 8999.01 9356.61 255.11 o 28 4 0 11.85 -14.71 72.99 o 1 5 0 17442.48 17903.85 163.32 o 3 5 0 24186.22 24717.36 226.92 o 5 5 0 23746.40 25917.03 287.45 o 7 5 0 1983.61 2258.13 96.15 o 9 5 0 21373.86 21362.70 455.83 o 11 5 0 101.38 73.04 51.08 o 13 5 0 17696.13 17569.63 358.73 o 15 5 0 12663.33 12980.84 310.01 o 17 5 0 18451.27 17997.93 715.46 o 19 5 0 166.62 130.58 64.27 o 21 5 0 6104.59 5740.33 231.04 o 23 5 0 13.14 -11.80 94.41 o 25 5 0 376.93 380.60 144.57 o 27 5 0 654.26 734.64 191.77 o 0 6 0 116768.66 116285.98 1145.10 o 2 6 0 7814.16 7698.87 124.85 o 4 6 0 42180.13 42382.15 432.19 o 6 6 0 8.56 20.63 33.85 o 8 6 0 6191.20 6225.17 158.77 o 10 6 0 3.15 100.83 174.07 o 12 6 0 172.71 174.07 64.67 o 14 6 0 14902.38 14930.45 342.78 o 16 6 0 300.36 348.36 76.43 o 18 6 0 34472.26 34306.88 932.32 o 20 6 0 7712.90 7617.85 410.10 o 22 6 0 1019.72 1183.10 209.48 o 24 6 0 1575.18 1469.28 238.98 o 26 6 0 714.31 713.99 194.72 o 1 7 0 18486.54 18993.63 245.90 o 3 7 0 378.84 418.19 51.27 o 5 7 0 40843.96 41573.13 491.28 o 7 7 0 86.46 140.38 43.73 o 9 7 0 61231.38 61096.86 718.17 o 11 7 0 5630.34 6193.90 218.58 o 13 7 0 3522.54 3742.99 178.83 o 15 7 0 81.32 118.01 103.26 o 17 7 0 5595.69 5590.95 348.14 o 19 7 0 796.18 1032.63 191.77 o 21 7 0 420.47 548.77 165.22 o 23 7 0 3765.54 3443.08 315.69 o 0 8 0 4351.06 3979.44 202.92 o 2 8 0 678.67 686.94 64.74 o 4 8 0 1830.71 1846.61 95.68 o 6 8 0 10750.66 10953.90 200.35 o 8 8 0 18255.58 18923.03 321.94 o 10 8 0 4008.10 4035.08 152.66 o 12 8 0 7571.94 7331.66 377.65 o 14 8 0 36.26 100.31 97.36 o 16 8 0 2403.92 2752.69 262.58 o 18 8 0 18.08 -29.50 100.31 o 20 8 0 101.48 118.01 126.87 o 22 8 0 232.69 371.75 156.37 o 1 9 0 7167.50 7208.17 169.11 o 3 9 0 20216.90 21387.48 287.98 o 5 9 0 144.68 111.71 51.35 o 7 9 0 2165.93 2374.77 155.16 o 9 9 0 1142.40 1271.53 133.32 o 11 9 0 2253.38 2042.26 368.80 o 13 9 0 1396.36 1349.43 144.98 o 15 9 0 1686.23 1540.09 233.08 o 17 9 0 8940.28 8721.29 469.11 o 19 9 0 2.36 76.71 126.87 o 0 10 0 179.97 144.11 80.64 o 2 10 0 100.23 114.81 50.67 o 4 10 0 743.51 1003.34 133.97 o 6 10 0 1442.33 1312.91 206.53 o 8 10 0 1314.41 885.11 182.92 o 10 10 0 138.79 138.67 115.06 o 12 10 0 284.10 321.59 147.52 o 14 10 0 93.33 171.12 138.67 o 16 10 0 0.06 26.55 120.97 o 3 11 0 7936.91 8904.21 445.51 o 5 11 0 1879.41 1927.31 339.29 o 7 11 0 179.36 40.32 93.26 o 9 11 0 1376.37 1336.52 227.18 o 11 11 0 1489.59 1832.18 262.58 o -29 1 1 15.27 -31.02 53.29 o -27 1 1 9995.10 10415.82 301.50 o -25 1 1 8810.82 8646.51 187.54 o -23 1 1 5883.36 6195.50 153.41 o -21 1 1 6908.14 7129.36 156.49 o -19 1 1 39896.96 40113.21 421.29 o -17 1 1 28912.87 28800.16 321.14 o -15 1 1 3813.40 3841.04 98.61 o -13 1 1 106738.03 103787.91 856.40 o -11 1 1 36497.66 36392.22 340.47 o -9 1 1 75984.22 71724.51 697.15 o -7 1 1 155586.92 146062.45 1460.72 o -5 1 1 24980.93 24675.38 337.89 o -1 1 1 26953.24 29409.27 516.31 o 1 1 1 123856.31 113806.48 1453.74 o 3 1 1 34396.30 35524.05 464.18 o 5 1 1 278797.38 250588.38 2159.04 o 7 1 1 51011.61 48475.07 378.68 o 9 1 1 56279.12 55842.29 396.86 o 11 1 1 56697.95 55361.39 435.84 o 13 1 1 8474.75 8779.79 137.63 o 15 1 1 3335.90 3203.86 101.35 o 17 1 1 10438.22 10172.06 195.89 o 19 1 1 10944.02 11431.99 191.41 o 21 1 1 3313.09 3461.06 115.51 o 23 1 1 4463.43 4361.76 131.92 o 25 1 1 16789.82 16247.33 260.41 o 27 1 1 0.50 -40.48 48.58 o 29 1 1 6501.35 6752.40 182.34 o -30 2 1 1014.15 1114.21 112.56 o -28 2 1 104.60 77.24 65.28 o -26 2 1 4828.89 4737.53 170.89 o -24 2 1 705.31 681.61 83.25 o -22 2 1 5930.51 6023.32 170.39 o -20 2 1 118.09 202.98 132.68 o -18 2 1 8749.75 8582.94 186.13 o -16 2 1 7225.33 7112.56 134.11 o -14 2 1 63903.26 62800.06 556.06 o -12 2 1 1555.64 1453.67 85.33 o -10 2 1 20788.94 20339.52 250.33 o -8 2 1 59004.68 58903.54 575.80 o -6 2 1 120282.97 120427.22 1111.56 o -4 2 1 94943.90 96541.66 869.50 o -2 2 1 2660.48 2845.19 48.12 o 0 2 1 62373.07 60869.84 528.69 o 2 2 1 14537.52 15253.95 162.45 o 4 2 1 509.92 824.78 140.14 o 6 2 1 2680.38 2915.77 89.85 o 8 2 1 9849.07 9591.67 126.21 o 10 2 1 8828.34 8883.07 114.16 o 12 2 1 55681.75 54461.17 432.09 o 14 2 1 1456.32 1482.26 70.69 o 16 2 1 29483.61 29719.95 550.28 o 18 2 1 1484.95 1537.71 93.74 o 20 2 1 17679.93 17654.33 292.88 o 22 2 1 3502.08 3693.13 140.83 o 24 2 1 387.20 485.58 77.94 o 26 2 1 5247.15 5397.93 180.51 o 28 2 1 20.55 -21.04 80.58 o -29 3 1 23.02 5.90 64.73 o -27 3 1 1.25 13.88 57.32 o -25 3 1 21216.88 21959.98 588.41 o -23 3 1 21544.66 21388.10 355.56 o -21 3 1 14116.86 14184.76 259.30 o -19 3 1 65362.31 64633.91 717.79 o -17 3 1 18560.42 18402.99 276.08 o -15 3 1 40947.73 40591.27 466.40 o -13 3 1 2947.84 3145.62 82.29 o -11 3 1 856.78 1128.43 121.33 o -9 3 1 419.41 515.28 95.72 o -7 3 1 101846.31 105500.45 1377.19 o -5 3 1 264353.09 250273.75 2159.32 o -3 3 1 45818.36 47431.62 429.63 o -1 3 1 236845.19 218019.53 2871.97 o 1 3 1 20004.55 22029.88 227.77 o 3 3 1 172407.69 167612.39 2370.42 o 5 3 1 37405.95 37750.44 364.04 o 7 3 1 6600.29 6867.40 135.28 o 9 3 1 42134.90 43489.21 401.07 o 11 3 1 4828.73 5138.42 106.85 o 13 3 1 86003.33 85594.64 774.20 o 15 3 1 3167.94 3194.12 105.97 o 17 3 1 45632.04 45875.68 534.02 o 19 3 1 23865.59 23965.66 346.40 o 21 3 1 21340.50 21236.03 332.44 o 23 3 1 14721.14 14176.45 269.48 o 25 3 1 75.40 47.00 61.94 o 27 3 1 2664.10 2793.74 172.34 o 29 3 1 1579.31 1431.66 139.64 o -28 4 1 1304.24 1170.73 120.03 o -26 4 1 5951.28 5821.18 174.75 o -24 4 1 1133.67 909.93 85.91 o -22 4 1 7170.47 7477.18 177.98 o -20 4 1 284.49 344.14 57.91 o -18 4 1 8650.58 8564.18 171.67 o -16 4 1 8229.18 8145.80 153.65 o -14 4 1 22235.99 21879.95 272.78 o -12 4 1 129.11 440.80 147.52 o -10 4 1 47703.77 47496.28 677.24 o -8 4 1 27036.69 28672.37 313.20 o -6 4 1 77136.99 81037.19 895.13 o -4 4 1 14723.59 15512.89 189.53 o -2 4 1 14979.83 15867.40 150.61 o 0 4 1 57895.06 57930.47 454.79 o 2 4 1 43.60 146.30 25.04 o 4 4 1 131155.13 131160.08 1004.75 o 6 4 1 12188.64 12116.53 168.89 o 8 4 1 28074.97 28444.62 371.51 o 10 4 1 1186.73 1277.21 113.28 o 12 4 1 20764.73 20177.67 387.97 o 14 4 1 3435.99 3403.46 92.23 o 16 4 1 35.95 72.43 40.03 o 18 4 1 16424.07 16590.27 257.63 o 20 4 1 15828.44 15830.07 260.37 o 22 4 1 8231.04 8018.34 215.34 o 24 4 1 9215.06 9000.41 242.53 o 26 4 1 6235.56 6190.06 212.66 o 28 4 1 4271.98 4416.33 227.18 o -27 5 1 6433.73 7083.83 442.56 o -25 5 1 385.23 424.85 147.52 o -23 5 1 1245.31 1351.19 146.54 o -21 5 1 89.29 71.23 63.73 o -19 5 1 1906.98 1752.03 181.45 o -17 5 1 13402.43 13336.96 330.99 o -15 5 1 0.74 28.54 50.83 o -13 5 1 58340.98 57387.73 833.36 o -11 5 1 8686.91 9034.78 238.94 o -9 5 1 58744.11 58884.33 693.11 o -7 5 1 23364.52 24487.13 378.15 o -5 5 1 8311.40 8464.05 139.17 o -3 5 1 302.81 343.71 41.16 o -1 5 1 23769.85 25259.63 223.57 o 1 5 1 56570.60 56788.04 424.66 o 3 5 1 3516.31 3389.69 86.71 o 5 5 1 46902.38 48398.71 507.97 o 7 5 1 47105.38 47516.28 481.38 o 9 5 1 8530.03 8665.51 188.46 o 11 5 1 38320.92 38263.59 590.33 o 13 5 1 8885.97 8753.67 237.72 o 15 5 1 8712.22 8707.12 247.75 o 17 5 1 39.32 38.52 55.02 o 19 5 1 2818.85 2670.08 241.93 o 21 5 1 8449.77 7544.09 401.25 o 23 5 1 1297.23 1197.85 200.63 o 25 5 1 10872.17 10939.96 525.17 o 27 5 1 2.76 0.00 112.11 o -26 6 1 40.22 -70.81 106.21 o -24 6 1 384.78 424.85 156.37 o -22 6 1 3639.46 4118.71 321.59 o -20 6 1 27.19 26.18 57.42 o -18 6 1 7508.68 7606.78 257.47 o -16 6 1 3112.99 2926.45 162.57 o -14 6 1 1281.73 1035.05 119.49 o -12 6 1 28.25 -3.66 52.03 o -10 6 1 1694.38 1596.67 151.72 o -8 6 1 2651.38 2751.55 116.24 o -6 6 1 2475.99 2475.04 90.38 o -4 6 1 15340.75 15733.00 211.79 o -2 6 1 10293.91 10507.46 135.72 o 0 6 1 5746.54 6036.92 100.40 o 2 6 1 20405.34 21175.41 235.35 o 4 6 1 7.40 43.14 30.07 o 6 6 1 5.64 31.38 33.51 o 8 6 1 770.14 1062.06 77.43 o 10 6 1 7420.46 7420.64 220.08 o 12 6 1 3337.19 3572.95 371.75 o 14 6 1 4019.77 4080.49 177.27 o 16 6 1 17010.74 16280.13 566.47 o 18 6 1 1221.31 1059.18 179.97 o 20 6 1 3297.82 3410.63 283.24 o 22 6 1 2278.74 2130.17 265.53 o 24 6 1 43.68 123.92 118.01 o 26 6 1 1.37 -97.36 97.36 o -23 7 1 298.32 348.14 147.52 o -21 7 1 1734.38 1725.97 241.93 o -19 7 1 604.79 808.40 177.02 o -17 7 1 1706.65 1616.80 212.43 o -15 7 1 140.88 182.67 74.04 o -13 7 1 6674.52 6442.23 229.33 o -11 7 1 5191.15 5266.69 208.12 o -9 7 1 674.59 804.16 80.02 o -7 7 1 3981.77 4224.48 121.59 o -5 7 1 2169.34 2332.68 95.90 o -3 7 1 1185.31 1095.01 62.70 o -1 7 1 10728.49 10852.90 148.74 o 1 7 1 15877.12 15914.86 187.17 o 3 7 1 4293.65 4316.40 107.92 o 5 7 1 6047.46 6328.90 154.58 o 7 7 1 13286.82 13754.47 216.75 o 9 7 1 3565.53 3820.81 139.83 o 11 7 1 5008.31 5177.90 303.89 o 13 7 1 3312.17 3519.79 262.58 o 15 7 1 137.61 188.82 112.11 o 17 7 1 489.99 507.46 147.52 o 19 7 1 5325.06 5201.50 348.14 o 21 7 1 2533.75 2537.32 297.99 o 23 7 1 1235.80 1445.68 238.98 o -22 8 1 7239.20 7490.98 454.36 o -20 8 1 72.05 11.80 112.11 o -18 8 1 5674.20 5623.40 368.80 o -16 8 1 796.58 1050.33 197.67 o -14 8 1 1999.62 1835.13 233.08 o -12 8 1 2313.82 2539.52 173.42 o -10 8 1 3098.15 2967.28 118.20 o -8 8 1 11539.19 11720.67 211.43 o -6 8 1 1522.35 1617.18 90.90 o -4 8 1 12238.18 12511.78 238.90 o -2 8 1 4887.36 5156.47 136.50 o 0 8 1 7260.85 6999.42 182.22 o 2 8 1 9690.07 9581.67 167.15 o 4 8 1 691.67 764.26 70.35 o 6 8 1 1326.78 1457.65 86.10 o 8 8 1 3278.00 3278.35 252.26 o 10 8 1 10927.13 10541.12 294.46 o 12 8 1 3968.82 4000.70 286.19 o 14 8 1 3412.22 3177.55 268.48 o 16 8 1 5507.78 5596.85 356.99 o 18 8 1 305.49 79.66 115.06 o 20 8 1 5754.38 5499.49 383.55 o 22 8 1 1369.00 1560.74 256.68 o -19 9 1 4153.88 4260.33 348.14 o -17 9 1 716.62 622.53 177.02 o -15 9 1 5206.25 5121.84 354.04 o -13 9 1 48.98 -61.96 91.46 o -11 9 1 13.15 -79.66 79.66 o -9 9 1 7416.38 7484.55 208.74 o -7 9 1 157.44 183.67 55.16 o -5 9 1 27733.78 28402.10 369.00 o -3 9 1 478.27 528.35 60.78 o -1 9 1 10395.92 10141.67 391.09 o 1 9 1 801.08 685.69 100.49 o 3 9 1 8713.51 8906.04 171.51 o 5 9 1 39.35 64.22 66.66 o 7 9 1 11.83 88.23 65.49 o 9 9 1 7042.88 6837.58 249.07 o 11 9 1 1226.27 1126.18 133.08 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