#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210185.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_2210185_Fobs loop_ _publ_author_name 'Ni, Qing-Ling' 'Li, Fa-Si' 'Wang, Xiu-Jian' 'Bi, Xian-Shu' 'Gui, Liu-Chen' _publ_section_title ; catena-Poly[[diaquapyridinecadmium(II)]-\m-terephthalato] ; _journal_coeditor_code CV2084 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2054 _journal_page_last m2056 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.324 _cell_angle_gamma 90.000 _cell_length_a 8.6385 _cell_length_b 9.6170 _cell_length_c 16.9507 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7825 _[local]_cod_data_source_file cv2084Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 18533.94 16385.93 297.88 o 4 0 0 9560.26 9466.08 127.38 o 6 0 0 743.03 732.29 33.98 o 8 0 0 14.28 15.65 13.41 o 10 0 0 109.21 138.03 26.69 o 1 1 0 1224.40 1322.38 16.45 o 2 1 0 18481.37 17944.28 162.26 o 3 1 0 4149.61 4061.54 41.06 o 4 1 0 607.13 597.12 10.73 o 5 1 0 2292.73 2127.29 26.59 o 6 1 0 50.13 47.70 5.81 o 7 1 0 3460.98 3423.22 42.33 o 8 1 0 78.88 61.46 8.08 o 9 1 0 2780.59 2726.63 45.46 o 10 1 0 0.00 3.92 12.69 o 0 2 0 17552.96 15043.27 274.93 o 1 2 0 1949.25 2045.91 27.90 o 2 2 0 9198.00 8849.40 116.70 o 3 2 0 882.99 924.15 15.41 o 4 2 0 21361.90 20549.10 217.57 o 5 2 0 291.15 297.95 6.93 o 6 2 0 5341.85 5267.77 66.29 o 7 2 0 38.99 32.76 7.32 o 8 2 0 702.14 682.61 19.20 o 9 2 0 3.19 8.01 11.19 o 10 2 0 0.23 -12.24 12.24 o 1 3 0 3272.21 3429.46 41.20 o 2 3 0 329.60 336.66 8.79 o 3 3 0 8604.56 9246.75 102.35 o 4 3 0 1999.08 2197.13 31.33 o 5 3 0 8432.69 8482.18 222.04 o 6 3 0 57.90 48.32 10.23 o 7 3 0 3339.24 3254.32 47.79 o 8 3 0 7.43 -2.91 7.53 o 9 3 0 1307.48 1314.90 37.75 o 10 3 0 23.10 24.89 14.00 o 0 4 0 15023.89 12927.74 243.28 o 1 4 0 1566.46 1722.48 31.70 o 2 4 0 31606.03 28321.63 296.32 o 3 4 0 200.39 208.92 17.23 o 4 4 0 6379.58 6223.51 74.30 o 5 4 0 92.32 133.56 12.57 o 6 4 0 884.60 865.42 19.88 o 7 4 0 22.56 15.61 8.70 o 8 4 0 991.67 954.73 42.12 o 9 4 0 32.93 24.90 17.71 o 10 4 0 8.57 4.31 14.86 o 1 5 0 50.40 62.71 8.85 o 2 5 0 8.84 -0.20 4.60 o 3 5 0 952.49 965.44 26.81 o 4 5 0 233.05 256.60 10.43 o 5 5 0 3125.87 3227.85 54.79 o 6 5 0 285.66 300.14 12.69 o 7 5 0 3918.52 4031.18 76.90 o 8 5 0 19.00 22.58 11.45 o 9 5 0 1427.80 1411.92 57.34 o 0 6 0 10290.21 9333.58 186.98 o 1 6 0 3.24 -5.05 5.16 o 2 6 0 10641.70 9924.67 182.56 o 3 6 0 175.05 172.55 9.82 o 4 6 0 6059.51 6108.22 76.07 o 5 6 0 17.67 12.74 6.82 o 6 6 0 1414.06 1450.15 28.60 o 7 6 0 41.79 36.77 15.07 o 8 6 0 238.56 253.75 17.59 o 9 6 0 55.90 53.83 15.11 o 1 7 0 0.69 6.80 6.31 o 2 7 0 322.70 314.26 12.09 o 3 7 0 3737.28 3762.29 52.66 o 4 7 0 85.78 77.50 13.33 o 5 7 0 1312.73 1349.04 27.44 o 6 7 0 128.39 132.15 16.66 o 7 7 0 2138.41 2151.01 49.80 o 8 7 0 35.41 49.92 21.81 o 0 8 0 10136.84 9830.80 143.53 o 1 8 0 83.01 71.95 19.44 o 2 8 0 4187.31 4147.82 57.98 o 3 8 0 88.78 99.54 13.31 o 4 8 0 2896.48 2949.00 46.25 o 5 8 0 2.85 -4.50 8.42 o 6 8 0 947.53 946.88 30.75 o 7 8 0 112.41 136.77 27.38 o 8 8 0 64.63 49.80 23.93 o 1 9 0 197.67 185.70 10.25 o 2 9 0 48.81 35.07 15.27 o 3 9 0 707.54 702.61 20.23 o 4 9 0 126.18 145.58 22.80 o 5 9 0 1648.39 1626.99 43.18 o 6 9 0 214.64 221.27 24.45 o 7 9 0 1745.93 1830.53 70.76 o 0 10 0 2426.94 2332.97 51.87 o 1 10 0 30.05 17.05 8.88 o 2 10 0 2688.97 2770.51 47.08 o 3 10 0 154.75 217.37 30.14 o 4 10 0 2739.28 2705.19 58.50 o 5 10 0 152.84 206.76 30.83 o 6 10 0 975.34 1054.82 52.97 o 1 11 0 186.22 191.10 30.54 o 2 11 0 199.21 192.55 48.07 o 3 11 0 392.83 387.96 23.89 o 4 11 0 184.15 306.00 37.62 o 0 12 0 1762.57 1777.32 68.28 o 1 12 0 15.57 -11.87 14.10 o 2 12 0 2207.67 2367.62 57.86 o -9 0 1 886.04 951.82 29.16 o -7 0 1 3.44 -6.66 6.66 o -5 0 1 32.92 19.76 18.20 o -3 0 1 8877.31 8914.54 118.19 o -1 0 1 17920.12 15823.51 265.20 o 1 0 1 29111.45 23842.04 680.37 o 3 0 1 16385.47 14911.41 156.63 o 5 0 1 9505.91 9220.03 126.86 o 7 0 1 4825.77 4745.42 76.06 o 9 0 1 2174.07 2149.45 70.97 o -10 1 1 569.20 562.13 25.62 o -9 1 1 21.32 19.95 7.59 o -8 1 1 4877.82 4698.91 63.93 o -7 1 1 87.50 90.19 18.36 o -6 1 1 3862.01 3722.11 42.86 o -5 1 1 720.24 700.35 12.93 o -4 1 1 16159.71 15752.29 145.44 o -3 1 1 2135.17 2275.90 25.18 o -2 1 1 26713.26 24259.34 610.12 o -1 1 1 48.23 61.87 2.61 o 0 1 1 8572.46 8246.90 89.05 o 1 1 1 58.34 42.50 2.37 o 2 1 1 22610.90 21150.01 220.21 o 3 1 1 9199.52 9378.18 87.47 o 4 1 1 732.97 783.15 10.42 o 5 1 1 261.70 242.97 5.71 o 6 1 1 468.13 459.56 11.18 o 7 1 1 17.97 14.42 6.83 o 8 1 1 1337.03 1313.87 27.10 o 9 1 1 69.31 79.72 14.81 o 10 1 1 584.78 548.15 26.19 o -10 2 1 0.85 1.32 12.20 o -9 2 1 602.79 613.63 19.42 o -8 2 1 259.51 225.87 13.49 o -7 2 1 56.72 59.56 10.30 o -6 2 1 1386.27 1363.56 24.62 o -5 2 1 336.53 316.72 10.21 o -4 2 1 722.92 871.54 16.25 o -3 2 1 5536.98 5862.08 66.74 o -2 2 1 47.83 71.56 6.41 o -1 2 1 7570.10 7263.22 83.79 o 0 2 1 3183.49 3320.69 46.94 o 1 2 1 19137.57 17438.73 301.65 o 2 2 1 1573.13 1685.77 22.44 o 3 2 1 28427.21 26987.25 302.06 o 4 2 1 1451.76 1519.97 29.33 o 5 2 1 20401.33 19913.40 182.99 o 6 2 1 47.72 46.76 12.49 o 7 2 1 4318.45 4175.77 57.00 o 8 2 1 0.22 -6.80 6.90 o 9 2 1 697.13 675.74 31.97 o 10 2 1 52.80 35.62 14.48 o -10 3 1 717.53 723.14 29.22 o -9 3 1 154.70 162.72 19.21 o -8 3 1 2387.12 2396.88 40.25 o -7 3 1 16.49 15.57 6.91 o -6 3 1 10106.76 9948.61 121.34 o -5 3 1 45.72 43.36 14.61 o -4 3 1 12011.78 11877.70 130.68 o -3 3 1 329.50 329.95 9.30 o -2 3 1 17992.27 17517.09 207.65 o -1 3 1 578.45 637.17 16.63 o 0 3 1 4225.40 4173.56 59.88 o 1 3 1 2806.97 3070.94 37.28 o 2 3 1 4234.49 4350.99 51.30 o 3 3 1 42.12 34.80 6.22 o 4 3 1 309.27 345.25 25.87 o 5 3 1 313.19 291.07 10.46 o 6 3 1 184.64 168.07 9.50 o 7 3 1 755.19 732.74 22.70 o 8 3 1 1042.42 993.93 30.59 o 9 3 1 40.73 34.79 14.50 o 10 3 1 680.90 746.97 30.46 o -10 4 1 0.49 -4.80 13.97 o -9 4 1 540.09 558.10 25.07 o -8 4 1 55.71 57.63 9.68 o -7 4 1 473.00 464.84 15.54 o -6 4 1 64.75 48.64 13.84 o -5 4 1 5.91 7.17 6.80 o -4 4 1 247.35 249.02 9.50 o -3 4 1 2851.91 3021.01 40.03 o -2 4 1 1031.29 1129.88 22.38 o -1 4 1 10798.90 10352.60 265.17 o 0 4 1 1104.66 1127.82 23.07 o 1 4 1 22142.12 20377.16 253.22 o 2 4 1 75.41 82.03 10.85 o 3 4 1 16245.58 16216.10 174.53 o 4 4 1 6.21 6.46 4.90 o 5 4 1 7624.69 7593.92 108.51 o 6 4 1 70.39 50.15 9.07 o 7 4 1 3911.31 3936.11 55.66 o 8 4 1 206.79 193.14 15.37 o 9 4 1 1363.51 1357.19 39.39 o 10 4 1 64.52 94.89 25.27 o -10 5 1 671.65 718.31 45.17 o -9 5 1 10.95 -1.96 11.84 o -8 5 1 1215.74 1345.56 37.38 o -7 5 1 0.23 0.08 7.26 o -6 5 1 6538.08 6772.31 84.47 o -5 5 1 32.56 28.86 7.80 o -4 5 1 4300.65 4457.93 57.59 o -3 5 1 0.62 -1.04 4.77 o -2 5 1 6844.75 6623.42 88.64 o -1 5 1 24.56 31.26 6.03 o 0 5 1 6963.44 6713.61 130.43 o 1 5 1 236.40 219.92 8.70 o 2 5 1 2594.88 2534.59 45.29 o 3 5 1 428.64 440.80 14.19 o 4 5 1 191.57 181.64 9.02 o 5 5 1 21.44 13.51 6.56 o 6 5 1 2.93 22.34 17.38 o 7 5 1 1.95 1.07 10.29 o 8 5 1 742.33 777.03 28.53 o 9 5 1 21.66 23.31 14.03 o -9 6 1 727.83 806.79 46.39 o -8 6 1 286.10 306.37 19.35 o -7 6 1 139.70 158.38 15.80 o -6 6 1 68.13 66.60 17.15 o -5 6 1 275.34 267.65 12.02 o -4 6 1 2106.59 2132.87 34.31 o -3 6 1 714.83 701.83 17.10 o -2 6 1 15.51 10.60 5.80 o -1 6 1 3807.56 3684.72 49.51 o 0 6 1 565.09 537.32 14.66 o 1 6 1 12102.97 11277.50 126.90 o 2 6 1 14.17 9.96 5.60 o 3 6 1 11899.52 11854.73 184.31 o 4 6 1 319.22 312.73 12.00 o 5 6 1 6408.39 6270.78 79.43 o 6 6 1 972.56 909.52 43.24 o 7 6 1 2269.26 2291.50 50.74 o 8 6 1 7.24 13.75 12.81 o 9 6 1 1294.18 1278.68 39.85 o -9 7 1 12.47 -14.06 22.59 o -8 7 1 1444.20 1468.10 61.79 o -7 7 1 19.24 3.70 17.67 o -6 7 1 3093.95 3041.57 47.94 o -5 7 1 192.79 196.48 13.56 o -4 7 1 3514.22 3518.53 84.24 o -3 7 1 106.34 123.42 15.46 o -2 7 1 9476.03 9075.58 194.91 o -1 7 1 40.05 39.52 7.59 o 0 7 1 7090.89 6824.48 84.39 o 1 7 1 236.85 243.04 12.16 o 2 7 1 987.58 926.04 20.64 o 3 7 1 79.74 67.88 15.06 o 4 7 1 233.38 239.84 15.06 o 5 7 1 149.60 175.52 16.84 o 6 7 1 73.35 80.37 13.96 o 7 7 1 80.52 94.72 15.65 o 8 7 1 245.93 288.82 32.62 o -8 8 1 76.89 67.07 25.31 o -7 8 1 353.74 373.72 32.25 o -6 8 1 29.41 15.86 14.34 o -5 8 1 63.77 55.06 10.14 o -4 8 1 175.58 172.65 19.56 o -3 8 1 994.37 974.82 22.86 o -2 8 1 557.60 546.41 16.74 o -1 8 1 4207.85 3998.78 66.66 o 0 8 1 766.90 745.35 17.18 o 1 8 1 5678.02 5212.28 69.16 o 2 8 1 805.44 745.45 19.54 o 3 8 1 1904.46 1897.38 33.95 o 4 8 1 9.96 5.98 7.69 o 5 8 1 3319.37 3326.22 63.91 o 6 8 1 16.64 19.44 23.32 o 7 8 1 1486.44 1491.87 41.24 o 8 8 1 1.11 0.97 21.85 o -7 9 1 14.52 33.96 22.91 o -6 9 1 2465.59 2563.75 83.48 o -5 9 1 0.99 13.40 12.03 o -4 9 1 3950.77 3979.95 74.01 o -3 9 1 130.60 185.62 16.88 o -2 9 1 3537.58 3359.89 51.58 o -1 9 1 116.39 146.33 20.31 o 0 9 1 793.73 764.85 18.36 o 1 9 1 148.72 149.31 23.21 o 2 9 1 1171.56 1151.23 26.25 o 3 9 1 0.03 2.40 8.34 o 4 9 1 288.97 293.73 14.35 o 5 9 1 259.17 258.95 17.61 o 6 9 1 181.93 229.39 26.40 o 7 9 1 253.61 267.61 30.55 o -6 10 1 186.00 238.73 35.42 o -5 10 1 12.92 27.44 38.39 o -4 10 1 64.01 76.23 15.68 o -3 10 1 253.17 255.79 18.30 o -2 10 1 4.26 2.27 11.80 o -1 10 1 522.17 531.34 16.58 o 0 10 1 86.28 96.76 15.45 o 1 10 1 3012.74 3013.66 43.16 o 2 10 1 228.20 210.16 24.18 o 3 10 1 2699.08 2764.25 47.41 o 4 10 1 276.82 286.26 27.62 o 5 10 1 2711.68 2620.66 83.72 o 6 10 1 2.53 9.02 23.07 o -4 11 1 2838.86 2877.10 64.01 o -3 11 1 20.06 7.50 26.75 o -2 11 1 1941.72 2033.60 41.60 o -1 11 1 30.13 21.19 14.53 o 0 11 1 1156.40 1130.83 29.09 o 1 11 1 69.81 56.40 12.00 o 2 11 1 75.78 63.93 22.74 o 3 11 1 6.10 7.58 15.34 o 4 11 1 16.53 8.21 22.71 o -2 12 1 113.74 96.72 22.92 o -1 12 1 786.86 798.07 26.09 o 0 12 1 2.81 3.78 16.29 o 1 12 1 1371.90 1354.53 41.86 o 2 12 1 51.72 38.32 17.40 o -10 0 2 2322.46 2332.48 90.26 o -8 0 2 5908.28 5657.25 90.41 o -6 0 2 4630.34 4581.44 89.10 o -4 0 2 1052.61 985.03 21.25 o -2 0 2 2899.70 3104.36 35.58 o 0 0 2 739.22 889.67 14.01 o 2 0 2 22561.86 21626.98 522.64 o 4 0 2 18746.71 18174.37 198.12 o 6 0 2 4763.37 4758.04 73.64 o 8 0 2 4577.45 4523.37 146.24 o 10 0 2 1261.36 1238.59 55.73 o -10 1 2 0.47 -10.24 10.80 o -9 1 2 25.00 16.11 7.27 o -8 1 2 60.16 49.62 7.67 o -7 1 2 1511.39 1433.72 23.07 o -6 1 2 859.11 831.78 15.46 o -5 1 2 9495.35 9264.57 90.30 o -4 1 2 26.28 15.93 4.24 o -3 1 2 7577.53 7392.96 70.45 o -2 1 2 4819.21 5230.50 50.25 o -1 1 2 25518.38 23226.38 483.22 o 0 1 2 189.26 187.04 4.43 o 1 1 2 13414.26 13276.44 176.49 o 2 1 2 2312.71 2634.08 44.99 o 3 1 2 17193.84 16869.53 153.53 o 4 1 2 22.82 26.34 4.44 o 5 1 2 3040.72 3033.02 33.77 o 6 1 2 1.80 -4.53 4.97 o 7 1 2 1081.98 1058.69 22.46 o 8 1 2 7.10 10.24 10.64 o 9 1 2 79.61 69.74 20.27 o 10 1 2 6.45 14.60 12.87 o -10 2 2 1186.59 1210.43 29.42 o -9 2 2 11.71 1.68 8.52 o -8 2 2 1446.91 1383.56 28.04 o -7 2 2 232.68 206.14 8.99 o -6 2 2 5158.99 5159.82 56.14 o -5 2 2 439.01 439.52 10.30 o -4 2 2 2972.17 3016.11 39.66 o -3 2 2 714.46 780.39 12.02 o -2 2 2 96.62 93.12 4.61 o -1 2 2 5996.67 6079.31 71.74 o 0 2 2 10.75 25.75 3.76 o 1 2 2 52.94 57.75 7.30 o 2 2 2 7727.58 8025.26 87.40 o 3 2 2 1925.05 2110.91 41.98 o 4 2 2 3997.09 3990.35 49.19 o 5 2 2 12.68 21.91 4.04 o 6 2 2 7806.48 7481.55 89.15 o 7 2 2 625.79 634.45 16.87 o 8 2 2 4036.84 3941.67 72.91 o 9 2 2 121.96 144.54 17.96 o 10 2 2 1589.89 1647.63 46.29 o -10 3 2 117.52 140.23 27.30 o -9 3 2 30.66 20.88 13.87 o -8 3 2 64.83 56.04 10.53 o -7 3 2 1015.73 965.94 21.78 o -6 3 2 0.15 0.09 7.80 o -5 3 2 4599.57 4769.77 59.83 o -4 3 2 194.38 189.82 7.80 o -3 3 2 23704.86 23685.78 248.95 o -2 3 2 449.59 524.13 11.00 o -1 3 2 15542.32 14286.30 152.17 o 0 3 2 959.68 1024.94 16.32 o 1 3 2 24237.52 22082.58 478.99 o 2 3 2 1001.87 1132.30 17.82 o 3 3 2 11992.08 12153.75 160.42 o 4 3 2 110.10 108.34 6.85 o 5 3 2 4344.74 4334.76 55.27 o 6 3 2 191.19 213.66 10.49 o 7 3 2 807.93 716.38 24.64 o 8 3 2 72.81 83.37 14.45 o 9 3 2 42.51 31.52 20.41 o 10 3 2 6.71 3.74 13.94 o -10 4 2 1388.35 1405.59 61.54 o -9 4 2 1.25 1.87 9.31 o -8 4 2 2670.71 2699.13 52.81 o -7 4 2 11.63 0.60 6.71 o -6 4 2 4556.59 4520.84 60.01 o -5 4 2 145.84 147.77 8.75 o -4 4 2 532.37 521.51 13.30 o -3 4 2 13.54 5.70 4.41 o -2 4 2 85.88 72.77 5.81 o -1 4 2 127.67 131.31 6.66 o 0 4 2 5699.38 6027.56 110.47 o 1 4 2 368.56 385.24 9.88 o 2 4 2 2703.16 2670.62 50.76 o 3 4 2 110.81 122.07 6.96 o 4 4 2 1324.61 1283.92 59.90 o 5 4 2 32.08 20.31 5.81 o 6 4 2 7035.70 7271.00 88.56 o 7 4 2 35.34 32.26 11.48 o 8 4 2 1150.37 1182.35 49.09 o 9 4 2 79.33 64.87 14.75 o 10 4 2 1678.23 1651.03 47.31 o -10 5 2 12.52 20.43 22.38 o -9 5 2 148.20 136.98 24.98 o -8 5 2 26.54 21.56 9.06 o -7 5 2 1113.96 1096.13 24.61 o -6 5 2 606.03 611.83 17.25 o -5 5 2 3652.81 3610.38 80.48 o -4 5 2 42.77 43.61 6.39 o -3 5 2 10297.02 10174.83 114.91 o -2 5 2 1145.15 1225.64 21.38 o -1 5 2 11600.06 10937.55 187.01 o 0 5 2 3249.72 3567.33 46.71 o 1 5 2 12154.76 11667.34 128.77 o 2 5 2 227.72 224.23 9.03 o 3 5 2 7890.60 7914.99 102.05 o 4 5 2 72.20 73.22 7.75 o 5 5 2 3839.07 3912.14 58.14 o 6 5 2 11.40 23.97 13.16 o 7 5 2 330.80 338.81 18.71 o 8 5 2 189.40 217.37 23.93 o 9 5 2 38.68 50.65 20.57 o -9 6 2 20.79 50.66 22.71 o -8 6 2 1230.71 1212.82 50.80 o -7 6 2 2.66 -4.71 8.31 o -6 6 2 1192.78 1263.56 26.52 o -5 6 2 169.81 162.92 10.01 o -4 6 2 3053.39 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