#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227822.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_2227822_Fobs loop_ _publ_author_name 'Chang, Ya-Ting' 'Yeh, Chun-Ting' 'Kao, Ching-Che' 'Lin, Chia-Her' _publ_section_title ; Poly[[aquacalcium(II)]-\m~4~-1H-imidazole-4,5-dicarboxylato] ; _journal_coeditor_code NC2199 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1382 _journal_volume 66 _journal_year 2010 _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 103.041 _cell_angle_gamma 90.000 _cell_length_a 6.4752 _cell_length_b 9.7627 _cell_length_c 10.9079 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file nc2199Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pt71_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.96 _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 19031.66 16112.15 226.17 o 4 0 0 1060.42 1124.31 22.75 o 6 0 0 3430.79 3231.24 99.73 o 8 0 0 25.39 20.49 1.86 o 1 1 0 3352.47 3642.50 36.45 o 2 1 0 2484.12 2651.69 29.35 o 3 1 0 21.45 21.32 0.54 o 4 1 0 1095.06 1094.41 15.68 o 5 1 0 361.10 365.21 5.67 o 6 1 0 178.67 174.03 3.12 o 7 1 0 379.52 387.76 6.27 o 8 1 0 61.36 53.41 2.19 o 0 2 0 2272.83 2293.31 27.45 o 1 2 0 2216.22 2472.70 26.30 o 2 2 0 655.36 670.81 6.79 o 3 2 0 104.20 69.97 1.77 o 4 2 0 69.27 63.02 1.30 o 5 2 0 178.50 185.39 3.16 o 6 2 0 985.56 962.82 14.14 o 7 2 0 168.16 157.77 3.51 o 8 2 0 24.54 21.97 2.20 o 1 3 0 180.26 156.96 1.71 o 2 3 0 487.31 491.19 6.11 o 3 3 0 51.16 43.93 0.86 o 4 3 0 58.09 52.73 1.17 o 5 3 0 103.87 93.79 1.88 o 6 3 0 63.39 65.67 1.63 o 7 3 0 123.58 121.44 2.92 o 8 3 0 11.35 14.27 1.19 o 0 4 0 561.18 652.63 9.55 o 1 4 0 3263.63 3413.51 36.69 o 2 4 0 17.27 15.10 0.36 o 3 4 0 1700.50 1712.16 24.97 o 4 4 0 67.92 66.40 1.40 o 5 4 0 48.91 49.67 1.26 o 6 4 0 18.41 17.95 0.77 o 7 4 0 20.36 22.83 1.10 o 8 4 0 31.05 29.04 2.37 o 1 5 0 74.33 74.87 0.98 o 2 5 0 1804.46 1871.87 23.66 o 3 5 0 201.99 220.30 3.17 o 4 5 0 1190.28 1148.26 19.12 o 5 5 0 59.34 61.81 1.46 o 6 5 0 1.58 1.02 0.37 o 7 5 0 1.04 0.88 0.41 o 0 6 0 1522.10 1442.31 29.03 o 1 6 0 918.06 1057.91 11.72 o 2 6 0 8.99 9.38 0.37 o 3 6 0 4029.65 4107.37 62.43 o 4 6 0 61.66 60.46 1.39 o 5 6 0 17.79 16.91 0.76 o 6 6 0 58.64 57.55 2.15 o 7 6 0 52.47 52.55 4.23 o 1 7 0 327.00 338.09 4.75 o 2 7 0 937.48 936.80 12.37 o 3 7 0 237.06 240.00 3.75 o 4 7 0 485.09 473.79 7.33 o 5 7 0 53.81 53.56 1.63 o 6 7 0 33.72 35.73 1.38 o 7 7 0 237.58 231.66 4.98 o 0 8 0 322.14 299.71 6.79 o 1 8 0 328.77 324.63 4.64 o 2 8 0 46.58 52.88 1.15 o 3 8 0 29.40 28.31 0.92 o 4 8 0 12.62 11.90 0.95 o 5 8 0 80.78 83.55 2.24 o 6 8 0 157.87 166.54 3.81 o 1 9 0 394.47 403.26 6.35 o 2 9 0 4.92 5.89 0.49 o 3 9 0 44.88 39.88 1.36 o 4 9 0 4.19 3.87 0.56 o 5 9 0 486.20 490.36 9.06 o 6 9 0 4.32 4.77 0.69 o 0 10 0 136.01 145.31 3.96 o 1 10 0 78.15 64.86 1.61 o 2 10 0 324.17 314.45 6.05 o 3 10 0 70.21 74.55 2.10 o 4 10 0 67.15 62.07 1.94 o 5 10 0 0.75 0.71 0.47 o 1 11 0 532.92 522.64 11.65 o 2 11 0 181.11 194.09 5.10 o 3 11 0 13.04 14.80 1.17 o 4 11 0 52.38 52.01 2.18 o 0 12 0 412.94 436.85 14.25 o 1 12 0 111.65 117.67 3.63 o 2 12 0 14.91 15.46 1.20 o 3 12 0 368.59 375.37 9.72 o -7 0 1 909.57 895.43 18.90 o -5 0 1 57.40 59.61 1.86 o -3 0 1 3280.38 3063.54 60.49 o -1 0 1 2092.12 2241.15 31.87 o 1 0 1 1294.47 1344.22 21.79 o 3 0 1 6168.40 5860.10 142.61 o 5 0 1 88.16 76.34 2.22 o 7 0 1 45.47 45.14 2.63 o -8 1 1 474.63 461.87 10.60 o -7 1 1 11.35 12.08 0.71 o -6 1 1 0.99 1.45 0.36 o -5 1 1 3.22 4.66 0.42 o -4 1 1 422.19 476.51 7.10 o -3 1 1 389.44 424.28 5.60 o -2 1 1 12702.80 11578.80 260.80 o -1 1 1 1837.88 2104.41 21.07 o 0 1 1 10.88 7.78 0.38 o 1 1 1 447.27 476.03 4.38 o 2 1 1 2262.42 2384.21 33.47 o 3 1 1 185.39 200.75 3.51 o 4 1 1 6709.86 6117.88 85.81 o 5 1 1 31.00 31.71 1.28 o 6 1 1 0.21 0.55 0.27 o 7 1 1 98.97 99.27 2.50 o 8 1 1 0.95 0.86 0.53 o -8 2 1 15.35 13.54 1.02 o -7 2 1 46.96 46.97 1.36 o -6 2 1 582.57 566.32 8.65 o -5 2 1 119.49 120.77 2.24 o -4 2 1 242.73 241.57 3.85 o -3 2 1 3536.17 3500.92 55.06 o -2 2 1 3322.55 3580.85 33.68 o -1 2 1 304.74 342.10 3.31 o 0 2 1 171.15 171.37 1.74 o 1 2 1 126.06 133.10 1.38 o 2 2 1 733.94 739.57 7.97 o 3 2 1 646.34 634.40 7.47 o 4 2 1 1579.25 1616.67 19.76 o 5 2 1 430.45 434.70 6.66 o 6 2 1 131.99 127.08 2.45 o 7 2 1 14.90 17.09 0.94 o 8 2 1 220.21 211.18 6.46 o -8 3 1 77.74 88.29 2.49 o -7 3 1 52.55 52.50 1.46 o -6 3 1 3.28 3.91 0.53 o -5 3 1 461.16 445.34 6.85 o -4 3 1 50.35 50.88 1.15 o -3 3 1 1.82 3.08 0.30 o -2 3 1 1801.86 1926.22 24.50 o -1 3 1 396.36 378.57 3.68 o 0 3 1 938.90 1065.95 9.72 o 1 3 1 4272.15 4097.79 52.51 o 2 3 1 213.58 226.51 3.09 o 3 3 1 228.07 222.18 3.11 o 4 3 1 139.02 135.36 2.98 o 5 3 1 203.96 197.67 3.68 o 6 3 1 0.85 0.96 0.36 o 7 3 1 207.33 203.38 4.28 o 8 3 1 0.12 0.40 0.57 o -8 4 1 81.39 80.64 2.91 o -7 4 1 7.93 8.53 0.91 o -6 4 1 1357.17 1328.56 20.52 o -5 4 1 178.29 175.91 3.09 o -4 4 1 147.38 136.42 2.41 o -3 4 1 587.30 613.92 9.00 o -2 4 1 36.58 41.41 0.72 o -1 4 1 1639.88 1711.30 21.78 o 0 4 1 3421.17 3343.93 39.22 o 1 4 1 1384.77 1600.68 18.68 o 2 4 1 1062.02 1080.13 12.73 o 3 4 1 376.77 414.61 6.17 o 4 4 1 9.52 9.70 0.43 o 5 4 1 344.33 325.01 5.17 o 6 4 1 369.15 361.88 6.75 o 7 4 1 109.79 99.34 2.59 o -7 5 1 3.33 2.66 0.53 o -6 5 1 29.67 27.45 0.98 o -5 5 1 1659.02 1628.46 23.37 o -4 5 1 217.40 224.52 3.71 o -3 5 1 142.70 131.30 2.67 o -2 5 1 237.31 248.37 3.44 o -1 5 1 37.55 26.39 0.54 o 0 5 1 173.26 175.98 2.51 o 1 5 1 3907.80 3921.23 45.65 o 2 5 1 221.41 211.62 2.76 o 3 5 1 381.49 361.08 4.57 o 4 5 1 225.19 225.00 3.71 o 5 5 1 54.40 52.10 1.82 o 6 5 1 29.97 30.44 1.43 o 7 5 1 488.26 476.95 10.78 o -7 6 1 24.38 24.53 2.58 o -6 6 1 46.94 48.18 1.91 o -5 6 1 12.75 13.06 0.76 o -4 6 1 913.86 880.51 12.95 o -3 6 1 160.38 149.06 2.64 o -2 6 1 418.06 449.57 6.77 o -1 6 1 190.11 209.58 2.56 o 0 6 1 2469.34 2635.73 46.63 o 1 6 1 298.80 305.96 3.89 o 2 6 1 510.57 480.15 5.93 o 3 6 1 126.54 122.67 2.18 o 4 6 1 423.30 412.96 6.39 o 5 6 1 2.01 3.05 0.52 o 6 6 1 750.86 729.36 12.82 o 7 6 1 9.96 10.02 0.98 o -7 7 1 197.61 208.07 4.59 o -6 7 1 4.20 4.97 0.61 o -5 7 1 90.25 84.94 2.22 o -4 7 1 187.16 183.92 3.30 o -3 7 1 386.96 361.11 5.67 o -2 7 1 40.88 41.32 0.82 o -1 7 1 473.36 433.52 5.46 o 0 7 1 230.17 228.08 3.30 o 1 7 1 1360.34 1391.65 16.45 o 2 7 1 347.87 339.95 7.63 o 3 7 1 42.60 46.30 1.05 o 4 7 1 172.47 168.48 3.51 o 5 7 1 5.24 5.21 0.55 o 6 7 1 0.77 1.81 0.46 o -6 8 1 174.28 177.49 3.98 o -5 8 1 22.94 21.25 1.04 o -4 8 1 140.73 134.66 2.62 o -3 8 1 1017.16 981.10 14.39 o -2 8 1 672.27 642.41 8.68 o -1 8 1 0.96 2.58 0.32 o 0 8 1 926.33 885.09 12.96 o 1 8 1 20.26 18.59 0.62 o 2 8 1 5.50 4.10 0.44 o 3 8 1 377.19 359.38 6.64 o 4 8 1 157.81 151.26 3.33 o 5 8 1 222.05 227.97 4.78 o 6 8 1 232.74 230.62 4.86 o -6 9 1 20.66 18.86 1.12 o -5 9 1 11.77 12.44 0.86 o -4 9 1 108.07 107.91 2.67 o -3 9 1 33.78 31.12 1.22 o -2 9 1 1213.63 1190.01 17.34 o -1 9 1 222.09 220.92 3.78 o 0 9 1 42.80 44.64 1.76 o 1 9 1 193.96 187.21 3.32 o 2 9 1 89.35 83.63 2.13 o 3 9 1 61.46 61.78 1.77 o 4 9 1 276.08 280.92 5.55 o 5 9 1 119.64 119.76 2.94 o -5 10 1 3.28 4.60 0.66 o -4 10 1 60.63 61.75 1.91 o -3 10 1 75.49 85.05 2.27 o -2 10 1 27.57 32.36 1.29 o -1 10 1 1249.53 1196.89 17.51 o 0 10 1 3.61 6.71 0.63 o 1 10 1 50.23 45.31 1.48 o 2 10 1 226.39 210.39 4.35 o 3 10 1 106.56 110.62 2.72 o 4 10 1 49.60 47.06 2.74 o 5 10 1 349.86 360.13 8.60 o -4 11 1 17.62 17.09 1.25 o -3 11 1 6.20 8.08 1.57 o -2 11 1 509.82 536.90 12.15 o -1 11 1 2.11 2.33 0.60 o 0 11 1 140.31 138.28 3.23 o 1 11 1 242.02 253.67 6.28 o 2 11 1 121.46 117.45 2.90 o 3 11 1 1.01 0.69 0.52 o 4 11 1 228.14 228.35 5.94 o -3 12 1 23.73 22.51 1.47 o -2 12 1 9.25 9.84 1.35 o -1 12 1 235.45 238.61 6.13 o 0 12 1 51.45 49.00 2.07 o 1 12 1 12.79 13.42 1.11 o 2 12 1 119.67 126.91 3.83 o 3 12 1 89.71 94.97 3.20 o -8 0 2 9.07 9.89 1.18 o -6 0 2 24.82 23.96 1.20 o -4 0 2 662.36 650.79 13.49 o -2 0 2 1162.81 1178.68 16.66 o 0 0 2 174.77 226.17 3.29 o 2 0 2 296.28 238.67 3.23 o 4 0 2 1230.16 1195.08 31.99 o 6 0 2 36.24 37.71 1.53 o 8 0 2 150.80 158.10 6.28 o -8 1 2 34.65 37.30 1.30 o -7 1 2 5.88 5.22 0.53 o -6 1 2 83.27 86.50 1.86 o -5 1 2 269.27 258.30 4.20 o -4 1 2 0.00 -0.11 0.17 o -3 1 2 4200.93 4062.89 57.07 o -2 1 2 3024.40 3150.34 31.31 o -1 1 2 18.66 17.09 0.28 o 0 1 2 28.54 22.72 0.40 o 1 1 2 4080.03 3757.91 49.89 o 2 1 2 25.76 30.84 0.41 o 3 1 2 1469.60 1483.05 15.86 o 4 1 2 651.93 632.26 9.15 o 5 1 2 1.65 3.15 0.63 o 6 1 2 19.35 21.23 0.91 o 7 1 2 359.71 365.48 8.41 o 8 1 2 51.26 50.61 2.15 o -8 2 2 4.61 4.93 0.67 o -7 2 2 160.22 155.76 3.03 o -6 2 2 0.71 1.26 0.32 o -5 2 2 11.22 10.84 0.56 o -4 2 2 2915.88 2893.46 40.73 o -3 2 2 920.49 991.23 14.18 o -2 2 2 1450.75 1589.15 14.94 o -1 2 2 534.19 535.08 4.85 o 0 2 2 971.14 1062.21 12.31 o 1 2 2 441.15 432.42 4.25 o 2 2 2 4714.78 4514.14 93.33 o 3 2 2 21.68 23.79 0.46 o 4 2 2 2.24 3.34 0.23 o 5 2 2 527.52 514.00 7.75 o 6 2 2 6.11 6.34 0.57 o 7 2 2 10.03 8.61 0.87 o -8 3 2 595.53 590.81 10.83 o -7 3 2 11.42 11.86 0.70 o -6 3 2 17.99 18.44 0.76 o -5 3 2 604.35 582.38 8.77 o -4 3 2 436.93 442.94 5.94 o -3 3 2 36.75 36.10 0.71 o -2 3 2 6808.94 7134.13 79.45 o -1 3 2 454.46 475.89 4.88 o 0 3 2 2885.82 2885.42 49.18 o 1 3 2 290.23 275.75 2.64 o 2 3 2 1049.19 1135.52 10.94 o 3 3 2 833.92 879.49 13.11 o 4 3 2 599.47 578.26 7.09 o 5 3 2 246.18 254.90 4.15 o 6 3 2 363.85 355.50 6.62 o 7 3 2 5.01 6.10 0.78 o -8 4 2 50.76 54.97 1.92 o -7 4 2 253.88 251.57 4.45 o -6 4 2 269.12 266.32 4.51 o -5 4 2 24.17 22.54 1.08 o -4 4 2 6.79 6.05 0.41 o -3 4 2 15.60 13.83 0.51 o -2 4 2 433.68 461.11 5.53 o -1 4 2 4923.42 5338.18 77.01 o 0 4 2 1909.09 2060.86 23.99 o 1 4 2 242.64 336.06 4.11 o 2 4 2 622.11 628.54 7.03 o 3 4 2 51.72 56.28 0.97 o 4 4 2 144.52 150.51 2.61 o 5 4 2 942.50 894.01 18.50 o 6 4 2 30.97 30.23 1.74 o 7 4 2 21.50 21.25 1.25 o -7 5 2 18.61 18.18 1.02 o -6 5 2 123.40 117.63 2.41 o -5 5 2 8.62 9.13 0.63 o -4 5 2 319.35 328.64 5.19 o -3 5 2 276.49 266.03 4.23 o -2 5 2 2920.20 3068.15 54.36 o -1 5 2 32.45 49.49 0.78 o 0 5 2 92.80 73.12 1.48 o 1 5 2 41.10 49.57 0.84 o 2 5 2 891.99 979.18 10.84 o 3 5 2 141.29 145.34 2.17 o 4 5 2 1158.49 1110.68 16.04 o 5 5 2 1.98 1.76 0.47 o 6 5 2 159.64 162.55 3.56 o 7 5 2 49.36 48.03 2.00 o -7 6 2 234.54 241.20 5.07 o -6 6 2 27.30 25.47 1.12 o -5 6 2 184.91 178.25 3.23 o -4 6 2 49.57 53.58 1.89 o -3 6 2 127.19 118.95 2.20 o -2 6 2 2.22 3.68 0.27 o -1 6 2 891.58 918.18 10.94 o 0 6 2 13.99 15.01 0.42 o 1 6 2 1289.02 1224.60 14.47 o 2 6 2 141.08 155.48 2.87 o 3 6 2 223.03 212.49 2.89 o 4 6 2 5.79 3.83 0.46 o 5 6 2 538.59 517.56 9.25 o 6 6 2 18.37 17.41 0.96 o 7 6 2 32.98 35.81 2.24 o -7 7 2 3.76 3.02 0.75 o -6 7 2 37.68 37.68 1.43 o -5 7 2 476.30 465.62 7.34 o -4 7 2 33.65 36.64 1.15 o -3 7 2 126.94 133.02 2.55 o -2 7 2 75.84 77.23 1.42 o -1 7 2 0.20 0.65 0.21 o 0 7 2 91.87 94.99 1.61 o 1 7 2 1685.72 1655.99 19.51 o 2 7 2 423.55 415.82 6.86 o 3 7 2 33.16 37.62 1.19 o 4 7 2 800.39 783.59 13.48 o 5 7 2 29.93 28.01 1.14 o 6 7 2 13.96 13.35 0.88 o -6 8 2 40.35 42.77 2.26 o -5 8 2 1.81 1.64 0.45 o -4 8 2 742.72 739.03 11.13 o -3 8 2 5.34 4.71 0.43 o -2 8 2 91.20 89.43 1.47 o -1 8 2 705.34 743.57 9.15 o 0 8 2 1099.91 1046.68 15.19 o 1 8 2 33.75 26.21 1.05 o 2 8 2 299.20 311.40 5.79 o 3 8 2 262.23 243.46 4.76 o 4 8 2 63.65 61.96 1.79 o 5 8 2 54.06 58.32 1.79 o 6 8 2 195.36 203.68 4.45 o -6 9 2 123.23 109.95 3.54 o -5 9 2 669.30 681.69 14.87 o -4 9 2 111.90 105.96 2.63 o -3 9 2 101.14 92.09 2.01 o -2 9 2 881.08 835.13 12.41 o -1 9 2 40.59 38.52 1.12 o 0 9 2 551.57 489.30 7.52 o 1 9 2 235.71 241.15 4.73 o 2 9 2 89.87 79.50 2.06 o 3 9 2 424.01 414.45 7.64 o 4 9 2 99.76 94.00 2.42 o 5 9 2 29.03 30.74 1.31 o -5 10 2 82.52 85.27 3.56 o -4 10 2 323.78 315.26 7.59 o -3 10 2 414.76 420.15 9.57 o -2 10 2 65.28 70.12 1.99 o -1 10 2 321.94 334.92 6.37 o 0 10 2 1.05 0.93 0.40 o 1 10 2 22.71 24.98 1.08 o 2 10 2 1580.52 1527.57 25.60 o 3 10 2 67.70 61.92 2.20 o 4 10 2 19.31 20.80 1.10 o 5 10 2 66.35 67.52 3.90 o -4 11 2 16.29 20.94 1.41 o -3 11 2 58.51 55.37 3.73 o -2 11 2 0.52 0.10 0.47 o -1 11 2 81.66 87.85 2.87 o 0 11 2 179.45 183.14 4.00 o 1 11 2 228.00 241.67 4.95 o 2 11 2 46.14 45.76 2.13 o 3 11 2 109.69 104.19 2.71 o 4 11 2 5.22 5.49 0.69 o -3 12 2 153.10 161.68 5.18 o -2 12 2 62.55 59.00 3.56 o -1 12 2 159.73 164.50 4.62 o 0 12 2 16.87 14.06 1.13 o 1 12 2 58.27 58.69 2.30 o 2 12 2 134.39 140.26 4.09 o -7 0 3 571.52 569.92 12.55 o -5 0 3 2.96 3.73 0.54 o -3 0 3 317.53 326.12 6.95 o -1 0 3 330.33 409.08 5.91 o 1 0 3 10279.71 8610.32 94.72 o 3 0 3 264.18 262.67 4.09 o 5 0 3 194.87 183.43 7.74 o 7 0 3 275.79 271.05 9.28 o -8 1 3 63.42 74.00 1.94 o -7 1 3 0.02 -0.10 0.31 o -6 1 3 961.66 949.97 14.00 o -5 1 3 2.93 5.60 0.43 o -4 1 3 94.96 98.24 1.83 o -3 1 3 4252.35 4320.73 59.85 o -2 1 3 82.31 63.06 0.81 o -1 1 3 1886.95 1980.29 18.60 o 0 1 3 4565.39 4803.90 46.34 o 1 1 3 427.95 447.21 3.67 o 2 1 3 11.96 17.97 0.34 o 3 1 3 177.60 177.60 1.91 o 4 1 3 215.33 215.01 2.68 o 5 1 3 14.25 14.02 0.59 o 6 1 3 132.25 129.57 3.48 o 7 1 3 40.39 41.95 1.77 o -8 2 3 1.09 1.19 0.45 o -7 2 3 22.84 24.75 1.16 o -6 2 3 123.80 115.63 2.30 o -5 2 3 830.90 810.42 11.92 o -4 2 3 1357.54 1345.82 19.22 o 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