#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230690.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_2230690_Fobs loop_ _publ_author_name 'Tao, Yi-Wen' 'Wang, Yun' _publ_section_title ; Aquabis(5-butylpyridine-2-carboxylato)zinc monohydrate ; _journal_coeditor_code HG5046 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m908 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.799 _cell_angle_beta 91.533 _cell_angle_gamma 113.464 _cell_length_a 9.6949 _cell_length_b 10.0054 _cell_length_c 11.9249 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hg5046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12141m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.42 _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' 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 1 0 0 2182.29 2336.54 33.39 o 2 0 0 1483.02 1596.96 19.09 o 3 0 0 197.11 194.59 5.10 o 4 0 0 1381.66 1440.45 17.92 o 5 0 0 36.15 49.66 1.91 o 6 0 0 420.14 447.23 10.09 o 7 0 0 2078.70 2197.57 35.49 o 8 0 0 572.48 572.76 13.38 o 9 0 0 282.05 297.11 9.77 o 10 0 0 37.04 38.79 5.89 o -11 1 0 3.16 3.72 5.40 o -10 1 0 142.74 149.33 7.65 o -9 1 0 94.01 102.40 8.10 o -8 1 0 107.61 105.64 5.64 o -7 1 0 453.67 457.69 10.83 o -6 1 0 1837.47 1771.97 28.48 o -5 1 0 354.11 334.28 7.60 o -4 1 0 462.06 523.10 9.73 o -3 1 0 886.06 886.05 14.08 o -2 1 0 686.57 619.60 12.43 o -1 1 0 2761.91 2783.43 39.88 o 0 1 0 556.25 581.83 12.09 o 1 1 0 5702.26 6189.04 192.85 o 2 1 0 2638.45 2825.44 36.76 o 3 1 0 2761.59 3058.57 36.14 o 4 1 0 4055.28 4384.93 51.30 o 5 1 0 1432.38 1407.64 23.57 o 6 1 0 495.00 511.43 11.29 o 7 1 0 97.44 88.57 5.06 o 8 1 0 51.00 50.62 13.94 o 9 1 0 231.93 263.47 9.46 o 10 1 0 199.43 202.38 16.23 o -11 2 0 3.72 2.81 5.09 o -10 2 0 5.06 0.06 7.57 o -9 2 0 48.77 40.47 7.88 o -8 2 0 1474.72 1474.59 25.86 o -7 2 0 45.60 43.75 12.12 o -6 2 0 248.04 212.33 6.23 o -5 2 0 2100.63 2056.67 31.52 o -4 2 0 7.72 19.09 1.37 o -3 2 0 917.43 944.60 11.93 o -2 2 0 1445.88 1463.45 42.96 o -1 2 0 7224.46 7481.25 85.42 o 0 2 0 1211.37 1215.20 14.65 o 2 2 0 2343.84 2351.34 34.49 o 3 2 0 2170.38 2199.67 27.71 o 4 2 0 513.06 487.26 7.89 o 5 2 0 324.93 329.58 6.21 o 6 2 0 649.71 631.60 13.36 o 7 2 0 396.57 379.91 10.29 o 8 2 0 42.34 40.29 6.30 o 9 2 0 1.19 1.98 6.54 o -11 3 0 224.61 234.67 9.50 o -10 3 0 28.33 12.00 4.47 o -9 3 0 370.18 345.14 10.06 o -8 3 0 604.45 577.24 12.91 o -7 3 0 320.32 260.70 7.36 o -6 3 0 709.14 647.80 9.45 o -5 3 0 383.93 412.25 6.57 o -4 3 0 1512.37 1520.55 18.85 o -3 3 0 1128.27 1112.63 26.64 o -2 3 0 19.07 9.76 1.05 o -1 3 0 19.54 25.80 1.29 o 0 3 0 1345.94 1611.70 19.52 o 1 3 0 2288.00 2211.84 85.91 o 2 3 0 138.10 126.95 15.70 o 3 3 0 1552.11 1591.65 45.31 o 4 3 0 1821.31 1899.00 30.31 o 5 3 0 1134.70 1185.40 20.16 o 6 3 0 21.55 17.03 3.84 o 7 3 0 3.84 4.61 3.78 o 8 3 0 183.47 200.60 8.32 o 9 3 0 6.02 11.73 5.36 o -11 4 0 26.04 15.52 5.47 o -10 4 0 5.91 0.82 3.97 o -9 4 0 442.01 431.45 11.31 o -8 4 0 282.18 255.59 10.74 o -7 4 0 376.95 415.67 9.70 o -6 4 0 597.70 532.68 8.42 o -5 4 0 2018.25 2018.73 24.96 o -4 4 0 41.77 40.54 2.55 o -3 4 0 227.16 232.40 4.32 o -2 4 0 2301.91 2394.79 28.56 o -1 4 0 7520.42 8426.96 96.20 o 0 4 0 201.60 213.49 4.05 o 1 4 0 2338.01 2765.92 62.22 o 2 4 0 582.34 476.64 58.67 o 4 4 0 29.94 14.41 2.49 o 5 4 0 261.13 269.28 7.58 o 6 4 0 2195.00 2242.60 36.80 o 7 4 0 211.70 220.16 9.88 o 8 4 0 9.80 10.19 5.17 o -11 5 0 248.42 242.65 9.39 o -10 5 0 4.60 0.07 3.98 o -9 5 0 276.80 272.86 8.63 o -8 5 0 790.34 763.52 19.21 o -7 5 0 1277.35 1231.65 21.19 o -6 5 0 740.34 720.35 10.78 o -5 5 0 2.07 -0.85 1.37 o -4 5 0 2007.59 2125.40 26.23 o -3 5 0 37.90 27.41 1.98 o -2 5 0 58.07 59.39 2.62 o -1 5 0 88.87 50.43 3.81 o 0 5 0 452.05 409.43 15.18 o 1 5 0 403.16 404.06 7.49 o 2 5 0 278.74 241.16 6.78 o 3 5 0 1367.84 1337.95 42.58 o 4 5 0 14.32 5.93 4.59 o 5 5 0 2047.44 2102.57 49.79 o 6 5 0 16.07 5.57 7.50 o 7 5 0 43.99 52.95 9.11 o -11 6 0 94.36 88.96 6.44 o -10 6 0 333.63 302.76 9.65 o -9 6 0 32.41 29.60 4.35 o -8 6 0 96.02 94.69 5.55 o -7 6 0 788.93 833.27 16.56 o -6 6 0 662.14 659.77 12.89 o -5 6 0 80.19 93.13 4.19 o -4 6 0 309.42 304.53 5.85 o -3 6 0 1729.42 1753.66 22.29 o -2 6 0 2409.60 2377.31 29.21 o -1 6 0 279.83 274.80 5.32 o 0 6 0 329.03 304.26 5.88 o 1 6 0 657.93 639.27 10.20 o 2 6 0 841.77 845.87 12.94 o 3 6 0 25.39 7.00 7.33 o 4 6 0 5.27 -0.42 3.49 o 5 6 0 627.58 437.48 15.96 o 6 6 0 259.74 278.80 13.42 o -11 7 0 11.51 4.28 4.76 o -10 7 0 91.78 98.67 6.02 o -9 7 0 965.96 948.42 18.56 o -8 7 0 44.41 41.54 4.19 o -7 7 0 73.96 78.15 4.63 o -6 7 0 140.40 151.82 4.50 o -5 7 0 869.77 883.22 13.09 o -4 7 0 9.72 7.91 2.95 o -3 7 0 19.89 22.00 3.34 o -2 7 0 429.36 432.18 8.77 o -1 7 0 625.76 629.90 9.96 o 0 7 0 1074.25 1085.83 15.48 o 1 7 0 0.04 -0.89 2.11 o 2 7 0 524.36 542.00 9.85 o 3 7 0 348.99 378.65 8.17 o 4 7 0 111.03 48.38 8.01 o -11 8 0 58.17 66.59 7.35 o -10 8 0 436.99 429.44 15.22 o -9 8 0 21.47 9.21 4.16 o -8 8 0 335.01 331.54 13.71 o -7 8 0 332.98 339.52 7.33 o -6 8 0 666.80 681.98 11.16 o -5 8 0 678.68 690.69 11.23 o -4 8 0 147.70 147.59 4.67 o -3 8 0 1873.90 1875.08 30.75 o -2 8 0 421.77 419.72 9.81 o -1 8 0 41.18 47.10 3.93 o 0 8 0 455.98 415.80 9.94 o 1 8 0 309.77 282.92 8.10 o 2 8 0 7.90 -0.07 6.27 o 3 8 0 148.47 130.33 10.55 o 4 8 0 594.07 593.97 20.61 o -10 9 0 243.82 242.54 13.08 o -9 9 0 454.24 459.19 17.22 o -8 9 0 617.86 657.42 20.55 o -7 9 0 853.65 785.48 16.23 o -6 9 0 277.27 280.03 13.05 o -5 9 0 64.12 54.99 4.57 o -4 9 0 96.98 91.75 5.38 o -3 9 0 58.33 71.88 4.81 o -2 9 0 838.41 812.17 16.21 o -1 9 0 656.02 647.77 22.67 o 0 9 0 369.38 329.89 15.61 o 1 9 0 70.76 72.70 9.93 o 2 9 0 210.13 218.54 13.39 o -9 10 0 26.95 24.11 6.78 o -8 10 0 517.74 572.64 19.11 o -7 10 0 209.18 230.97 8.33 o -6 10 0 17.73 24.67 9.49 o -5 10 0 105.22 98.13 11.52 o -4 10 0 445.86 467.68 13.22 o -3 10 0 221.57 223.36 13.32 o -2 10 0 7.33 4.49 6.92 o -1 10 0 130.31 161.28 11.81 o 0 10 0 49.12 49.75 9.76 o 1 10 0 47.46 37.77 9.55 o -8 11 0 2.62 1.61 5.38 o -7 11 0 231.74 237.29 8.87 o -6 11 0 353.19 373.12 11.17 o -5 11 0 224.57 223.43 14.01 o -4 11 0 35.09 35.34 8.90 o -3 11 0 306.48 350.51 17.40 o -2 11 0 168.94 134.95 12.29 o -1 11 0 40.07 23.90 9.45 o -5 12 0 452.32 515.18 21.95 o 4 -12 1 561.43 618.49 25.24 o 5 -12 1 117.29 106.19 13.05 o 6 -12 1 92.41 119.27 13.97 o 0 -11 1 105.40 120.09 12.57 o 1 -11 1 204.85 240.28 15.44 o 2 -11 1 343.84 375.20 18.39 o 3 -11 1 275.31 256.79 15.37 o 4 -11 1 95.10 95.71 10.65 o 5 -11 1 125.53 133.76 8.85 o 6 -11 1 179.13 163.70 7.55 o 7 -11 1 115.29 116.66 6.84 o 8 -11 1 0.34 -0.24 5.34 o -2 -10 1 28.64 35.44 9.79 o -1 -10 1 298.75 301.03 16.09 o 0 -10 1 57.71 58.73 9.59 o 1 -10 1 105.46 102.80 11.88 o 2 -10 1 1.45 -0.30 3.24 o 3 -10 1 213.09 221.19 7.93 o 4 -10 1 791.25 809.07 17.25 o 5 -10 1 187.98 184.86 16.61 o 6 -10 1 42.22 40.88 5.28 o 7 -10 1 321.62 316.99 18.95 o 8 -10 1 574.01 556.17 18.63 o 9 -10 1 29.50 29.28 7.16 o -3 -9 1 38.02 20.92 8.53 o -2 -9 1 185.50 189.64 12.84 o -1 -9 1 44.41 54.17 8.94 o 0 -9 1 10.26 14.12 3.56 o 1 -9 1 351.24 353.61 9.41 o 2 -9 1 344.17 388.78 9.92 o 3 -9 1 48.66 50.53 4.41 o 4 -9 1 124.98 115.26 5.82 o 5 -9 1 77.73 86.80 5.40 o 6 -9 1 469.88 468.67 11.82 o 7 -9 1 5.25 5.97 3.48 o 8 -9 1 71.37 75.03 7.02 o 9 -9 1 220.85 221.10 11.71 o 10 -9 1 165.25 164.67 10.82 o -4 -8 1 572.86 660.40 23.15 o -3 -8 1 66.25 67.73 9.14 o -2 -8 1 174.74 172.25 12.21 o -1 -8 1 347.18 316.66 8.87 o 0 -8 1 549.20 526.44 11.75 o 1 -8 1 128.86 130.42 5.33 o 2 -8 1 269.58 289.31 7.93 o 3 -8 1 324.16 358.45 9.54 o 4 -8 1 14.28 10.55 4.40 o 5 -8 1 8.13 4.35 3.05 o 6 -8 1 1059.11 1078.04 19.92 o 7 -8 1 397.31 378.74 9.92 o 8 -8 1 361.52 364.24 14.04 o 9 -8 1 8.76 4.97 5.31 o 10 -8 1 284.36 276.58 13.73 o 11 -8 1 2.26 2.40 6.88 o -4 -7 1 195.97 194.62 7.34 o -3 -7 1 282.50 261.85 8.23 o -2 -7 1 1184.31 1179.68 21.31 o -1 -7 1 1205.69 1258.40 17.72 o 0 -7 1 1183.34 1175.00 18.35 o 1 -7 1 1359.89 1415.17 18.89 o 2 -7 1 998.19 947.64 13.33 o 3 -7 1 8.11 8.50 1.84 o 4 -7 1 476.33 491.31 8.33 o 5 -7 1 910.49 862.48 12.74 o 6 -7 1 534.27 528.27 9.02 o 7 -7 1 458.04 440.31 8.21 o 8 -7 1 166.55 184.02 9.79 o 9 -7 1 1095.19 1048.87 19.91 o 10 -7 1 75.51 79.04 7.74 o 11 -7 1 16.52 17.07 5.03 o -7 -6 1 0.87 13.39 7.77 o -6 -6 1 237.08 247.86 9.20 o -5 -6 1 504.48 537.46 12.89 o -4 -6 1 67.81 52.49 7.60 o -3 -6 1 41.77 26.15 3.80 o -2 -6 1 793.02 781.16 12.11 o -1 -6 1 685.79 691.25 10.78 o 0 -6 1 956.08 904.62 12.84 o 1 -6 1 414.82 412.61 6.91 o 2 -6 1 2303.93 2370.14 28.98 o 3 -6 1 5017.67 5314.83 62.12 o 4 -6 1 192.26 169.41 4.13 o 5 -6 1 71.10 73.37 5.64 o 6 -6 1 592.79 554.42 10.47 o 7 -6 1 619.16 624.38 18.49 o 8 -6 1 6.57 4.78 2.84 o 9 -6 1 149.26 147.51 6.49 o 10 -6 1 553.20 561.45 13.78 o 11 -6 1 180.56 182.75 11.51 o -7 -5 1 166.29 179.39 8.05 o -6 -5 1 36.84 35.18 13.58 o -5 -5 1 615.52 646.79 14.09 o -4 -5 1 21.92 8.68 3.42 o -3 -5 1 2016.49 2097.28 29.06 o -2 -5 1 523.76 528.88 8.88 o -1 -5 1 1348.11 1397.74 18.36 o 0 -5 1 547.62 459.62 7.27 o 1 -5 1 5751.94 6261.75 92.37 o 2 -5 1 2.45 -0.43 1.04 o 3 -5 1 874.31 833.04 11.42 o 4 -5 1 5413.98 5579.22 64.90 o 5 -5 1 238.40 214.05 4.55 o 6 -5 1 20.32 16.71 4.47 o 7 -5 1 399.99 417.83 9.61 o 8 -5 1 283.69 288.29 8.26 o 9 -5 1 155.35 167.51 6.84 o 10 -5 1 7.24 0.61 3.90 o 11 -5 1 418.81 474.19 13.29 o -8 -4 1 125.05 107.16 6.90 o -7 -4 1 282.75 313.82 9.87 o -6 -4 1 735.94 810.08 16.76 o -5 -4 1 650.24 648.15 13.66 o -4 -4 1 1.29 0.00 3.68 o -3 -4 1 49.37 45.56 3.34 o -2 -4 1 83.49 74.19 4.89 o -1 -4 1 2254.89 2597.61 57.22 o 0 -4 1 85.98 104.81 4.38 o 1 -4 1 2518.69 2768.08 36.55 o 2 -4 1 6315.06 6622.91 75.97 o 3 -4 1 832.95 817.00 18.74 o 4 -4 1 2071.57 2221.66 26.97 o 5 -4 1 1981.37 2043.38 31.02 o 6 -4 1 1193.97 1185.97 15.92 o 7 -4 1 155.25 173.19 6.00 o 8 -4 1 949.83 924.43 17.73 o 9 -4 1 222.00 210.40 7.67 o 10 -4 1 12.34 8.99 4.45 o 11 -4 1 0.63 -0.93 4.68 o -9 -3 1 100.52 103.91 7.17 o -8 -3 1 151.81 159.20 7.51 o -7 -3 1 34.13 36.87 7.89 o -6 -3 1 150.92 150.30 6.29 o -5 -3 1 1026.66 1024.68 15.29 o -4 -3 1 1339.85 1327.51 17.83 o -3 -3 1 770.18 805.66 11.65 o -2 -3 1 558.42 613.79 11.01 o -1 -3 1 917.81 910.72 12.02 o 0 -3 1 122.02 136.70 2.73 o 1 -3 1 44.92 42.31 1.44 o 2 -3 1 303.31 257.99 10.41 o 3 -3 1 2514.67 2676.72 31.62 o 4 -3 1 1074.50 1044.59 16.55 o 5 -3 1 163.68 203.53 4.17 o 6 -3 1 711.71 712.87 12.86 o 7 -3 1 1153.98 1179.89 20.77 o 8 -3 1 473.35 472.84 11.39 o 9 -3 1 149.41 150.93 8.18 o 10 -3 1 87.40 78.34 6.76 o 11 -3 1 376.88 405.54 12.62 o -9 -2 1 8.63 8.22 5.44 o -8 -2 1 1.83 -1.91 3.62 o -7 -2 1 323.25 296.67 8.92 o -6 -2 1 896.51 891.40 24.04 o -5 -2 1 240.69 251.46 5.21 o -4 -2 1 1741.54 1738.83 22.01 o -3 -2 1 429.96 415.37 9.29 o -2 -2 1 136.61 154.31 4.04 o -1 -2 1 11.17 11.67 1.12 o 0 -2 1 1873.80 1975.74 23.35 o 1 -2 1 1171.57 1221.12 33.78 o 2 -2 1 2012.06 1957.62 23.11 o 3 -2 1 44.64 26.71 2.61 o 4 -2 1 1025.40 1094.05 13.96 o 5 -2 1 956.60 935.13 14.96 o 6 -2 1 153.74 175.86 3.85 o 7 -2 1 793.49 796.79 22.31 o 8 -2 1 600.65 579.13 18.29 o 9 -2 1 374.47 348.30 10.26 o 10 -2 1 34.43 33.51 6.45 o 11 -2 1 1.47 -4.72 4.84 o -10 -1 1 235.62 233.83 9.62 o -9 -1 1 242.60 266.32 9.53 o -8 -1 1 170.60 166.26 7.08 o -7 -1 1 141.96 125.87 5.75 o -6 -1 1 245.49 222.11 6.87 o -5 -1 1 617.24 622.09 9.26 o -4 -1 1 1666.51 1666.89 20.82 o -3 -1 1 22.22 13.28 2.71 o -2 -1 1 1683.10 1728.82 20.75 o -1 -1 1 2797.84 3102.82 35.97 o 0 -1 1 3097.72 3153.82 44.75 o 1 -1 1 803.97 725.76 8.89 o 2 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882.71 16.98 o -6 1 1 985.01 962.43 17.30 o -5 1 1 638.60 609.97 11.61 o -4 1 1 66.41 76.58 3.15 o -3 1 1 5402.33 5810.82 81.89 o -2 1 1 7787.99 8129.68 93.32 o -1 1 1 2371.82 2597.54 39.43 o 0 1 1 389.79 403.17 6.55 o 1 1 1 2566.53 2598.35 30.30 o 2 1 1 2341.01 2536.90 29.94 o 3 1 1 340.47 369.30 7.11 o 4 1 1 3439.48 3718.28 46.01 o 5 1 1 557.03 523.45 11.18 o 6 1 1 1474.31 1424.62 24.24 o 7 1 1 254.05 263.22 8.13 o 8 1 1 19.78 21.85 6.71 o 9 1 1 521.48 525.71 13.87 o 10 1 1 180.48 202.08 14.07 o -11 2 1 66.88 74.25 6.70 o -10 2 1 21.76 26.78 5.12 o -9 2 1 2.93 2.48 4.25 o -8 2 1 1009.21 1040.06 19.81 o -7 2 1 28.43 23.04 3.34 o -6 2 1 1215.94 1170.25 20.02 o -5 2 1 1516.24 1570.16 24.83 o -4 2 1 324.68 284.37 6.29 o -3 2 1 273.02 248.15 4.27 o -2 2 1 6.85 9.45 1.45 o -1 2 1 777.16 773.20 14.24 o 0 2 1 5536.20 5979.71 68.49 o 1 2 1 1.96 -0.25 0.76 o 2 2 1 615.18 597.25 8.46 o 3 2 1 1634.48 1685.99 21.14 o 4 2 1 720.12 663.25 18.82 o 5 2 1 290.27 264.32 5.62 o 6 2 1 1037.54 1017.76 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