#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181192 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227158.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_2227158_Fobs loop_ _publ_author_name 'Chen, Man-Sheng' 'Deng, Yi-Fang' 'Zhang, Chun-Hua' 'Kuang, Dai-Zhi' _publ_section_title ; catena-Poly[[[diaquacadmium(II)]-bis[\m-3,5-bis(isonicotinamido)benzoato]] tetrahydrate] ; _journal_coeditor_code BG2362 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1253 _journal_page_last m1254 _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 103.801 _cell_angle_gamma 90.000 _cell_length_a 17.5840 _cell_length_b 10.8568 _cell_length_c 21.8910 _exptl_crystal_F_000 1928.00 _reflns_d_resolution_high 0.8180 _cod_data_source_file bg2362Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 555.83 _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 6943.43 6596.28 184.41 o 4 0 0 5395.97 6072.76 104.34 o 6 0 0 38617.74 37820.24 1116.04 o 8 0 0 14090.16 13171.71 512.39 o 10 0 0 2353.48 1939.98 95.50 o 12 0 0 5780.43 5020.89 267.20 o 14 0 0 13238.47 12544.54 617.20 o 16 0 0 675.18 713.44 194.08 o 18 0 0 4858.71 4127.93 412.36 o 20 0 0 1408.57 1236.01 288.17 o 1 1 0 55.75 62.37 20.97 o 3 1 0 6.23 13.92 15.61 o 5 1 0 63124.83 69776.65 1273.19 o 7 1 0 3721.82 3210.42 114.54 o 9 1 0 5.14 50.52 22.76 o 11 1 0 2175.07 2211.13 100.91 o 13 1 0 3346.86 3145.72 164.83 o 15 1 0 34.98 2.74 44.40 o 17 1 0 0.10 69.24 66.99 o 19 1 0 0.27 54.70 71.48 o 0 2 0 49309.54 55373.31 655.37 o 2 2 0 23551.54 25840.92 665.05 o 4 2 0 98.96 237.37 35.89 o 6 2 0 37674.10 37754.91 732.52 o 8 2 0 4783.57 4356.19 149.87 o 10 2 0 9348.44 8609.25 442.34 o 12 2 0 14618.44 14005.32 269.00 o 14 2 0 1950.43 2015.29 148.24 o 16 2 0 1068.25 1079.48 198.65 o 18 2 0 711.81 903.94 172.37 o 20 2 0 2514.38 2837.96 248.64 o 1 3 0 48090.69 54970.33 449.61 o 3 3 0 513.92 632.68 47.48 o 5 3 0 2793.21 2961.46 213.19 o 7 3 0 31.94 58.66 29.24 o 9 3 0 907.92 1208.16 94.89 o 11 3 0 1496.67 1377.16 117.47 o 13 3 0 3.16 7.22 39.71 o 15 3 0 657.72 516.32 98.35 o 17 3 0 590.72 746.53 156.49 o 19 3 0 20.04 207.89 79.29 o 0 4 0 7105.03 7200.59 165.64 o 2 4 0 15213.59 16992.94 307.37 o 4 4 0 368.00 395.40 42.17 o 6 4 0 2216.70 1947.13 123.55 o 8 4 0 12549.10 12403.47 402.77 o 10 4 0 13393.40 13848.13 425.31 o 12 4 0 3757.06 3451.59 172.53 o 14 4 0 201.68 256.98 75.76 o 16 4 0 792.31 881.15 164.45 o 18 4 0 884.92 1072.81 178.44 o 1 5 0 1058.50 1029.96 58.06 o 3 5 0 975.24 1249.68 65.50 o 5 5 0 6057.82 6934.30 158.80 o 7 5 0 583.74 722.09 76.21 o 9 5 0 2.38 36.48 46.53 o 11 5 0 582.16 691.41 95.36 o 13 5 0 28.83 104.05 53.10 o 15 5 0 395.04 362.98 92.29 o 17 5 0 428.96 502.52 131.54 o 19 5 0 3.48 142.61 68.47 o 0 6 0 50533.53 55849.43 1705.90 o 2 6 0 28595.46 29763.10 409.26 o 4 6 0 3484.54 3765.75 119.16 o 6 6 0 8471.62 8475.37 379.23 o 8 6 0 8244.09 8133.77 206.69 o 10 6 0 5645.56 5477.69 227.90 o 12 6 0 2337.85 2149.53 149.24 o 14 6 0 2389.88 2326.41 169.75 o 16 6 0 485.84 480.44 133.29 o 18 6 0 729.08 766.78 143.74 o 1 7 0 535.63 512.51 67.95 o 3 7 0 4225.59 4289.59 162.31 o 5 7 0 1742.08 1669.67 119.79 o 7 7 0 176.16 134.80 53.19 o 9 7 0 152.44 104.56 51.55 o 11 7 0 5650.31 5390.71 232.77 o 13 7 0 144.40 117.67 78.32 o 15 7 0 452.63 425.37 126.21 o 17 7 0 355.99 448.92 162.90 o 0 8 0 5953.93 6016.09 398.92 o 2 8 0 8917.20 8078.20 330.45 o 4 8 0 9054.86 8024.62 333.39 o 6 8 0 97.46 75.91 56.45 o 8 8 0 6604.10 6625.96 319.90 o 10 8 0 5582.75 5425.58 354.84 o 12 8 0 2567.08 2492.12 236.45 o 14 8 0 1333.70 1522.66 202.63 o 1 9 0 2331.07 2081.97 193.27 o 3 9 0 4021.78 4094.19 285.75 o 5 9 0 3813.49 3320.02 399.19 o 7 9 0 500.31 621.66 132.66 o 9 9 0 896.74 877.22 191.13 o 11 9 0 1436.77 1296.89 188.86 o 13 9 0 500.87 423.07 117.98 o 15 9 0 137.67 77.42 95.70 o 0 10 0 254.48 323.12 139.78 o 2 10 0 3722.38 3613.79 255.60 o 4 10 0 2401.47 2356.62 232.98 o 6 10 0 890.19 977.69 169.74 o 8 10 0 3541.20 3370.80 255.46 o 10 10 0 2520.83 2429.65 251.98 o 12 10 0 307.24 366.73 118.28 o 1 11 0 1081.09 1168.70 187.64 o 3 11 0 1062.78 1081.16 182.63 o 5 11 0 906.75 1055.74 181.20 o 7 11 0 673.21 773.23 153.77 o 9 11 0 435.97 441.81 119.19 o 11 11 0 97.24 145.97 73.03 o 0 12 0 200.87 322.58 152.69 o 2 12 0 1347.02 1214.40 198.39 o 4 12 0 3396.81 2957.34 250.99 o 6 12 0 37.36 112.88 68.52 o 8 12 0 619.10 786.20 215.05 o 1 13 0 1036.81 1076.75 190.40 o 3 13 0 601.81 512.34 116.06 o -19 1 1 138.91 299.67 100.51 o -17 1 1 824.61 778.59 156.28 o -15 1 1 7379.85 6174.84 766.37 o -13 1 1 5753.58 5066.81 219.90 o -11 1 1 2818.03 2690.30 109.76 o -9 1 1 13829.31 12198.14 175.22 o -7 1 1 15714.81 14866.66 314.20 o -5 1 1 18586.37 22364.13 413.17 o -3 1 1 29894.89 30807.23 394.25 o -1 1 1 49874.17 57409.64 2545.15 o 1 1 1 4125.50 4539.42 72.75 o 3 1 1 65367.73 68819.75 1654.67 o 5 1 1 86461.00 90113.30 2975.93 o 7 1 1 3395.67 2775.93 76.87 o 9 1 1 1713.32 1447.01 64.16 o 11 1 1 25068.96 24065.60 592.56 o 13 1 1 4245.27 4215.57 189.31 o 15 1 1 1227.54 1137.81 172.15 o 17 1 1 1531.07 1439.11 201.38 o 19 1 1 925.74 859.71 161.38 o -20 2 1 14.11 65.86 69.11 o -18 2 1 725.64 691.47 153.06 o -16 2 1 447.71 465.94 98.04 o -14 2 1 1348.20 1314.16 132.22 o -12 2 1 8.40 12.55 32.69 o -10 2 1 13.77 48.48 33.55 o -8 2 1 158.57 161.42 40.06 o -6 2 1 1096.27 1067.46 69.18 o -4 2 1 118379.28 136000.05 3159.62 o -2 2 1 2272.90 2365.69 66.51 o 0 2 1 3533.45 4041.06 159.24 o 2 2 1 31783.17 39252.35 449.23 o 4 2 1 2473.61 2475.26 86.05 o 6 2 1 5272.04 5320.97 145.66 o 8 2 1 1021.52 1178.41 82.60 o 10 2 1 276.53 361.58 53.28 o 12 2 1 1979.10 2055.95 110.73 o 14 2 1 4.35 0.00 42.33 o 16 2 1 55.82 79.80 71.24 o 18 2 1 220.55 299.73 96.73 o 20 2 1 17.76 108.54 72.85 o -19 3 1 347.21 702.63 140.54 o -17 3 1 2114.95 2225.22 234.52 o -15 3 1 7674.53 7077.42 428.18 o -13 3 1 4650.39 4508.43 201.71 o -11 3 1 5689.42 5534.77 204.07 o -9 3 1 59988.28 63232.25 1322.24 o -7 3 1 20176.72 19415.77 332.33 o -5 3 1 21402.47 21723.60 501.61 o -3 3 1 51117.62 59829.62 521.99 o -1 3 1 15494.39 16256.21 410.62 o 1 3 1 1800.26 1606.72 51.79 o 3 3 1 21747.37 23650.92 231.13 o 5 3 1 42305.89 44894.80 426.40 o 7 3 1 12708.17 12856.75 250.55 o 9 3 1 17585.46 17886.33 380.95 o 11 3 1 8244.62 7985.08 242.55 o 13 3 1 3528.84 3529.00 179.07 o 15 3 1 612.87 643.04 136.51 o 17 3 1 318.52 365.68 112.13 o 19 3 1 946.30 1047.32 174.90 o -20 4 1 60.55 93.01 122.04 o -18 4 1 29.11 61.40 70.34 o -16 4 1 1.22 84.23 60.43 o -14 4 1 753.36 709.33 108.55 o -12 4 1 1133.43 1256.26 121.16 o -10 4 1 19.35 30.81 33.62 o -8 4 1 9889.77 9682.15 236.80 o -6 4 1 939.25 1225.13 78.61 o -4 4 1 7260.82 7621.89 165.45 o -2 4 1 1141.60 1223.23 60.30 o 0 4 1 186.10 147.68 23.97 o 2 4 1 16156.16 18532.19 205.08 o 4 4 1 1.42 52.38 21.86 o 6 4 1 5504.11 6181.20 170.66 o 8 4 1 2219.30 1897.73 108.18 o 10 4 1 6174.86 6088.47 226.15 o 12 4 1 745.27 799.85 103.71 o 14 4 1 75.53 68.16 56.61 o 16 4 1 27.33 16.42 67.46 o 18 4 1 235.96 301.38 102.96 o -19 5 1 429.06 717.74 181.72 o -17 5 1 2038.79 2252.39 241.59 o -15 5 1 2885.43 2839.18 186.46 o -13 5 1 1599.69 1722.55 149.37 o -11 5 1 2225.79 2300.86 174.05 o -9 5 1 7189.72 7449.65 226.94 o -7 5 1 7577.43 7462.69 204.76 o -5 5 1 20428.04 21509.08 281.00 o -3 5 1 7635.34 8158.31 230.55 o -1 5 1 28563.61 31054.57 1054.49 o 1 5 1 17283.29 17523.26 473.60 o 3 5 1 29557.87 33163.41 439.11 o 5 5 1 6708.58 6254.43 151.19 o 7 5 1 2529.52 2527.18 250.27 o 9 5 1 10641.99 10664.06 368.98 o 11 5 1 8394.70 8278.92 265.97 o 13 5 1 3839.48 3907.40 207.04 o 15 5 1 167.90 294.79 103.38 o 17 5 1 846.66 976.31 166.14 o 19 5 1 1114.41 1158.31 186.43 o -18 6 1 344.63 399.86 105.00 o -16 6 1 22.23 55.84 57.30 o -14 6 1 2032.83 1989.90 169.65 o -12 6 1 6453.65 6315.13 300.64 o -10 6 1 2225.81 2121.01 136.97 o -8 6 1 58.31 121.88 45.70 o -6 6 1 34.95 62.69 29.95 o -4 6 1 5051.89 5195.47 139.01 o -2 6 1 5132.49 5111.40 213.75 o 0 6 1 6497.40 6777.47 136.29 o 2 6 1 1016.22 1062.15 65.48 o 4 6 1 2177.60 2338.53 161.25 o 6 6 1 1619.38 1422.65 90.64 o 8 6 1 5173.07 5064.20 266.32 o 10 6 1 11.56 37.67 42.76 o 12 6 1 183.82 223.62 84.61 o 14 6 1 778.59 976.85 128.84 o 16 6 1 34.45 39.54 75.96 o 18 6 1 18.24 66.13 79.03 o -17 7 1 1106.11 1187.09 259.68 o -15 7 1 204.00 356.24 110.27 o -13 7 1 4478.24 4169.58 214.16 o -11 7 1 7101.40 6848.21 251.89 o -9 7 1 431.66 505.25 73.90 o -7 7 1 14.40 42.01 33.90 o -5 7 1 1827.64 1882.68 96.80 o -3 7 1 11352.39 11526.95 261.38 o -1 7 1 8421.74 7753.97 206.87 o 1 7 1 19601.48 21208.81 607.83 o 3 7 1 7407.44 7395.08 214.76 o 5 7 1 5881.80 5718.42 403.82 o 7 7 1 2484.24 2492.10 145.06 o 9 7 1 379.12 404.17 99.32 o 11 7 1 1921.95 1960.42 159.82 o 13 7 1 3789.82 3710.17 232.92 o 15 7 1 2402.26 2550.27 233.69 o 17 7 1 1118.16 1594.08 295.16 o -16 8 1 8.92 150.00 103.76 o -14 8 1 530.33 737.55 148.99 o -12 8 1 748.07 445.57 121.38 o -10 8 1 130.20 193.05 116.67 o -8 8 1 1034.41 1000.02 218.01 o -6 8 1 1292.45 1363.57 167.37 o -4 8 1 443.14 510.59 112.13 o -2 8 1 1102.79 995.78 140.89 o 0 8 1 6845.22 6569.12 348.38 o 2 8 1 322.62 271.99 86.31 o 4 8 1 2.56 0.00 46.94 o 6 8 1 36.61 36.56 56.25 o 8 8 1 4530.63 4295.92 259.06 o 10 8 1 1954.02 1930.11 204.73 o 12 8 1 1035.88 1063.44 167.79 o 14 8 1 193.21 319.89 162.90 o -15 9 1 960.10 1127.36 181.15 o -13 9 1 493.55 640.74 142.56 o -11 9 1 2012.24 2030.61 224.57 o -9 9 1 2810.14 2812.28 228.66 o -7 9 1 6681.20 6856.91 342.11 o -5 9 1 9833.97 9051.14 847.04 o -3 9 1 399.97 332.18 105.22 o -1 9 1 5264.09 4478.18 265.10 o 1 9 1 5271.86 5143.27 285.31 o 3 9 1 1128.63 776.60 141.82 o 5 9 1 119.81 142.37 70.58 o 7 9 1 7209.29 6655.98 335.72 o 9 9 1 4733.94 4497.24 320.97 o 11 9 1 1215.30 1407.99 195.84 o 13 9 1 1839.58 1782.65 271.77 o -12 10 1 798.01 751.25 148.23 o -10 10 1 619.28 651.30 142.67 o -8 10 1 4.27 12.38 49.46 o -6 10 1 75.68 145.56 80.38 o -4 10 1 373.85 367.93 111.36 o -2 10 1 4364.19 4022.78 269.94 o 0 10 1 2470.97 2496.31 315.32 o 2 10 1 1271.45 1083.37 170.57 o 4 10 1 1484.62 1755.31 341.13 o 6 10 1 1186.72 1209.87 211.29 o 8 10 1 1334.14 1387.05 199.40 o 10 10 1 540.06 497.80 121.84 o 12 10 1 261.81 240.22 87.12 o -11 11 1 1380.79 1311.67 202.83 o -9 11 1 582.53 575.52 132.29 o -7 11 1 1940.01 2089.25 241.74 o -5 11 1 2957.80 3100.94 250.63 o -3 11 1 2424.11 2458.16 250.84 o -1 11 1 582.92 593.84 132.36 o 1 11 1 6218.52 6053.61 345.86 o 3 11 1 218.46 272.46 96.12 o 5 11 1 1350.39 1629.91 215.12 o 7 11 1 4340.74 4098.62 290.17 o 9 11 1 1146.28 1301.45 194.60 o 11 11 1 553.27 749.21 145.75 o -8 12 1 1308.76 1469.26 213.53 o -6 12 1 556.98 762.67 157.29 o -4 12 1 1332.05 1264.12 196.43 o -2 12 1 1148.39 999.86 260.48 o 0 12 1 1912.58 1887.70 237.13 o 2 12 1 1039.51 1066.43 187.84 o 4 12 1 32.88 53.28 63.76 o 6 12 1 2709.16 2906.77 262.33 o 8 12 1 550.09 483.64 120.63 o -3 13 1 281.32 291.93 96.18 o -1 13 1 567.20 509.98 125.67 o 1 13 1 1626.80 1477.75 219.05 o 3 13 1 940.18 1149.30 189.49 o -20 0 2 944.52 832.25 220.43 o -18 0 2 212.32 343.55 174.73 o -16 0 2 6584.63 5776.31 447.85 o -14 0 2 9760.95 9404.56 353.18 o -12 0 2 17245.21 16078.76 425.09 o -10 0 2 20733.68 19214.23 656.18 o -8 0 2 93.21 112.64 29.02 o -6 0 2 456.85 327.52 55.09 o -4 0 2 33521.48 34087.41 2803.75 o -2 0 2 107438.86 118751.41 1017.20 o 0 0 2 7979.63 6685.05 218.01 o 2 0 2 86259.75 92355.77 7887.86 o 4 0 2 4699.42 4202.13 201.36 o 6 0 2 20996.42 19737.07 665.26 o 8 0 2 7585.85 7067.43 174.56 o 10 0 2 2683.60 2495.84 112.54 o 12 0 2 4570.59 3957.50 324.73 o 14 0 2 83.75 90.32 88.17 o 16 0 2 5544.31 5024.16 432.79 o 18 0 2 954.78 1029.03 247.31 o 20 0 2 231.41 374.73 169.89 o -21 1 2 140.21 272.85 90.86 o -19 1 2 104.85 167.52 72.79 o -17 1 2 12.61 43.85 54.18 o -15 1 2 118.58 138.54 66.59 o -13 1 2 0.67 11.76 35.89 o -11 1 2 32.28 40.82 29.15 o -9 1 2 5210.01 5167.67 171.60 o -7 1 2 5146.59 5867.26 214.26 o -5 1 2 2156.08 2701.07 112.28 o -3 1 2 19127.15 20409.27 380.36 o -1 1 2 11742.29 13492.43 177.71 o 1 1 2 8173.11 9372.21 93.91 o 3 1 2 20704.47 23061.39 754.11 o 5 1 2 2318.96 2032.15 73.88 o 7 1 2 2961.25 2730.33 98.36 o 9 1 2 3592.84 3647.92 150.17 o 11 1 2 963.43 1064.60 83.10 o 13 1 2 39.83 16.17 40.24 o 15 1 2 1.58 0.00 48.73 o 17 1 2 49.18 131.77 74.82 o 19 1 2 64.15 188.73 83.00 o -20 2 2 270.46 531.29 127.24 o -18 2 2 1431.66 1570.82 237.10 o -16 2 2 779.13 864.41 123.36 o -14 2 2 2080.27 2239.44 151.97 o -12 2 2 3724.54 3460.67 167.81 o -10 2 2 31458.50 30475.75 672.28 o -8 2 2 2523.50 2351.54 112.38 o -6 2 2 962.49 780.69 65.91 o -4 2 2 308949.53 343824.88 9952.12 o -2 2 2 15387.15 15990.16 374.06 o 0 2 2 16721.49 18537.51 593.94 o 2 2 2 26.62 59.36 17.31 o 4 2 2 682.10 572.25 49.39 o 6 2 2 7697.43 7632.24 174.46 o 8 2 2 38010.89 38652.00 623.52 o 10 2 2 20255.55 19973.50 301.34 o 12 2 2 2548.47 2537.96 131.07 o 14 2 2 4628.83 4258.11 264.18 o 16 2 2 3073.64 3060.61 243.40 o 18 2 2 1191.92 1099.18 177.73 o 20 2 2 471.54 688.38 144.42 o -19 3 2 12.41 162.45 83.67 o -17 3 2 41.54 61.80 58.02 o -15 3 2 341.94 256.70 70.90 o -13 3 2 170.52 155.07 61.06 o -11 3 2 1434.41 1449.49 120.51 o -9 3 2 17896.45 19112.17 416.77 o -7 3 2 2591.05 2548.51 113.69 o -5 3 2 1821.93 1866.65 86.47 o -3 3 2 766.86 830.64 52.76 o -1 3 2 874.91 702.68 50.90 o 1 3 2 2528.73 2611.80 88.50 o 3 3 2 6016.70 6657.38 121.04 o 5 3 2 5098.19 5812.70 148.96 o 7 3 2 168.71 360.62 55.41 o 9 3 2 2.24 14.65 29.17 o 11 3 2 197.06 170.94 46.27 o 13 3 2 1334.13 1438.76 143.73 o 15 3 2 20.37 0.00 60.78 o 17 3 2 19.90 108.66 78.84 o 19 3 2 6.86 141.06 75.56 o -20 4 2 563.65 903.59 162.91 o -18 4 2 250.42 389.12 115.65 o -16 4 2 207.40 308.25 83.61 o -14 4 2 615.52 719.91 111.86 o -12 4 2 10753.28 9688.43 286.90 o -10 4 2 13759.02 12491.15 405.64 o -8 4 2 328.87 251.82 52.89 o -6 4 2 20221.05 20281.38 309.38 o -4 4 2 49418.34 55799.93 1589.78 o -2 4 2 19083.03 20568.32 323.41 o 0 4 2 342.37 250.99 39.84 o 2 4 2 15461.99 15891.13 216.27 o 4 4 2 1270.93 1104.34 59.17 o 6 4 2 41256.65 43973.88 980.94 o 8 4 2 43499.55 45746.00 789.35 o 10 4 2 10790.07 10118.60 428.99 o 12 4 2 2210.63 2226.73 123.44 o 14 4 2 3995.24 3725.35 251.07 o 16 4 2 1391.19 1620.62 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