#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013153.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_2013153_Fobs loop_ _publ_author_name 'Baggio, Ricardo' 'Garland, Mar\'ia Teresa' 'Perec, Mireille' _publ_section_title ; A new polymeric phase of zinc(II) oxydiacetate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m30 _journal_page_last m32 _journal_volume 59 _journal_year 2003 _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 91.350 _cell_angle_gamma 90.000 _cell_length_a 7.1319 _cell_length_b 10.3749 _cell_length_c 11.1002 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ga1002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZnODA in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.97 _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 0 987.82 1049.23 17.24 o 4 0 0 5.83 4.37 1.94 o 6 0 0 3890.63 4001.31 79.68 o 8 0 0 783.16 789.11 35.04 o 1 1 0 7616.75 8726.37 90.37 o 2 1 0 2388.14 2595.00 28.18 o 3 1 0 123.76 123.04 2.68 o 4 1 0 5710.45 6027.25 64.80 o 5 1 0 280.45 269.07 7.67 o 6 1 0 135.11 128.58 6.20 o 7 1 0 1271.95 1235.00 26.65 o 8 1 0 364.95 367.43 11.78 o 9 1 0 114.40 145.48 17.54 o 0 2 0 2421.44 2787.72 73.90 o 1 2 0 10.01 11.30 1.26 o 2 2 0 881.59 889.70 10.96 o 3 2 0 293.78 256.42 4.75 o 4 2 0 351.29 385.56 6.07 o 5 2 0 1909.28 1899.52 29.00 o 6 2 0 51.62 65.01 5.21 o 7 2 0 67.12 52.72 5.45 o 8 2 0 32.69 38.80 5.51 o 9 2 0 234.97 223.12 21.25 o 1 3 0 317.13 354.52 5.17 o 2 3 0 1508.21 1488.29 17.45 o 3 3 0 180.98 177.24 4.02 o 4 3 0 2233.40 2222.92 26.23 o 5 3 0 82.83 81.39 4.73 o 6 3 0 390.58 376.29 10.28 o 7 3 0 179.01 168.28 7.83 o 8 3 0 248.38 258.20 10.21 o 9 3 0 69.56 63.13 15.85 o 0 4 0 23973.17 24924.93 363.57 o 1 4 0 126.80 89.59 2.76 o 2 4 0 1125.34 1118.19 13.97 o 3 4 0 768.95 744.90 10.59 o 4 4 0 370.02 376.39 7.55 o 5 4 0 728.86 746.91 13.08 o 6 4 0 1659.67 1620.03 27.06 o 7 4 0 384.11 389.74 11.59 o 8 4 0 430.93 436.72 13.19 o 1 5 0 22233.01 23588.40 243.95 o 2 5 0 442.38 452.23 7.27 o 3 5 0 2.86 7.60 1.74 o 4 5 0 228.73 221.29 5.45 o 5 5 0 139.85 140.43 6.15 o 6 5 0 7.34 10.15 3.75 o 7 5 0 2146.71 2074.93 34.43 o 8 5 0 17.57 18.85 6.14 o 0 6 0 5762.65 5707.86 111.42 o 1 6 0 469.60 397.17 7.48 o 2 6 0 1362.75 1324.38 16.82 o 3 6 0 1628.99 1588.60 20.13 o 4 6 0 149.32 149.11 4.75 o 5 6 0 932.55 938.33 15.86 o 6 6 0 714.63 697.19 15.54 o 7 6 0 168.92 186.18 10.50 o 8 6 0 268.64 279.15 27.64 o 1 7 0 0.22 3.93 3.91 o 2 7 0 1323.89 1299.03 22.69 o 3 7 0 0.53 5.31 2.63 o 4 7 0 1648.89 1633.37 27.90 o 5 7 0 252.27 243.33 10.26 o 6 7 0 324.60 334.87 15.76 o 7 7 0 37.70 33.70 8.21 o 0 8 0 203.24 206.62 14.52 o 1 8 0 337.78 343.15 9.69 o 2 8 0 114.03 106.90 7.36 o 3 8 0 455.55 472.91 12.16 o 4 8 0 81.82 73.24 7.02 o 5 8 0 839.14 827.50 21.43 o 6 8 0 272.99 274.73 15.14 o 7 8 0 6.59 6.10 10.03 o 1 9 0 2093.21 2078.06 34.66 o 2 9 0 19.13 22.40 4.17 o 3 9 0 21.23 20.52 4.14 o 4 9 0 225.34 199.93 10.29 o 5 9 0 446.99 473.06 21.71 o 6 9 0 0.87 4.44 7.09 o 0 10 0 6956.86 7020.73 141.37 o 1 10 0 402.52 383.80 11.62 o 2 10 0 810.49 775.04 17.86 o 3 10 0 81.13 80.14 6.37 o 4 10 0 8.53 16.04 9.61 o 5 10 0 118.48 133.84 9.83 o 1 11 0 745.10 715.12 28.04 o 2 11 0 793.72 765.64 32.57 o 3 11 0 2.89 3.41 4.06 o 4 11 0 518.92 493.79 29.08 o 5 11 0 53.01 47.02 10.22 o 0 12 0 0.54 -2.80 5.27 o 1 12 0 91.93 104.03 7.76 o 2 12 0 0.88 -2.88 3.85 o 3 12 0 606.89 603.87 17.14 o 4 12 0 62.46 63.13 15.99 o 1 13 0 130.47 136.22 20.97 o 2 13 0 164.22 168.28 14.74 o -7 0 1 35.82 23.58 5.77 o -5 0 1 2193.83 1998.73 42.22 o -3 0 1 12487.33 14206.61 208.94 o -1 0 1 255.41 285.17 5.53 o 1 0 1 12363.75 13460.47 236.12 o 3 0 1 1523.76 1439.00 28.91 o 5 0 1 1845.11 1716.91 145.23 o 7 0 1 957.91 937.88 27.08 o 9 0 1 626.47 662.92 35.49 o -8 1 1 86.95 87.86 7.08 o -7 1 1 195.48 201.70 12.22 o -6 1 1 910.60 894.82 17.19 o -5 1 1 60.09 58.15 3.21 o -4 1 1 3393.81 3578.23 39.79 o -3 1 1 3802.99 4066.26 40.74 o -2 1 1 8397.04 9174.82 88.55 o -1 1 1 3850.28 4111.59 43.24 o 0 1 1 2065.55 2408.48 25.49 o 1 1 1 7575.51 8355.87 94.54 o 2 1 1 1037.84 1069.46 13.89 o 3 1 1 533.32 626.02 9.57 o 4 1 1 3322.78 3361.53 41.19 o 5 1 1 469.64 417.94 28.94 o 6 1 1 81.80 84.33 6.70 o 7 1 1 41.26 36.27 8.07 o 8 1 1 613.37 601.29 15.65 o 9 1 1 272.38 294.26 32.83 o -8 2 1 1203.80 1166.49 33.05 o -7 2 1 29.09 28.82 4.48 o -6 2 1 168.82 175.94 6.15 o -5 2 1 555.80 583.80 10.63 o -4 2 1 241.69 238.43 4.63 o -3 2 1 3828.46 4158.75 45.19 o -2 2 1 4018.75 3990.76 42.83 o -1 2 1 2.28 -1.06 1.06 o 0 2 1 7787.05 8421.89 97.03 o 1 2 1 280.71 283.81 4.26 o 2 2 1 753.82 745.06 9.57 o 3 2 1 1479.14 1613.93 19.06 o 4 2 1 934.37 934.28 14.08 o 5 2 1 1.51 0.49 2.58 o 6 2 1 2862.82 2878.73 42.76 o 7 2 1 311.94 292.04 13.50 o 8 2 1 388.28 387.82 12.47 o 9 2 1 5.41 10.74 12.24 o -8 3 1 27.72 24.20 5.74 o -7 3 1 2196.13 2242.29 36.01 o -6 3 1 746.97 734.76 15.19 o -5 3 1 286.84 290.95 6.36 o -4 3 1 554.46 578.93 9.14 o -3 3 1 332.99 291.28 5.43 o -2 3 1 3520.70 3556.58 38.66 o -1 3 1 17242.13 17811.08 183.96 o 0 3 1 126.09 129.84 3.12 o 1 3 1 2838.31 2979.91 33.02 o 2 3 1 902.44 930.75 11.82 o 3 3 1 771.98 778.92 10.65 o 4 3 1 994.20 954.21 14.57 o 5 3 1 2436.62 2454.58 36.37 o 6 3 1 31.42 28.35 4.24 o 7 3 1 996.41 991.93 20.12 o 8 3 1 137.59 166.02 8.55 o -8 4 1 122.28 130.37 9.26 o -7 4 1 36.20 34.28 4.88 o -6 4 1 23.56 19.65 3.81 o -5 4 1 2659.14 2646.35 31.64 o -4 4 1 1197.91 1282.28 16.90 o -3 4 1 9397.75 10131.21 106.93 o -2 4 1 674.14 607.24 8.66 o -1 4 1 106.57 129.23 2.96 o 0 4 1 1548.02 1501.46 19.52 o 1 4 1 3968.34 4237.38 45.60 o 2 4 1 1344.84 1532.97 18.34 o 3 4 1 2533.11 2436.21 28.22 o 4 4 1 7.32 7.41 2.19 o 5 4 1 720.00 704.94 18.33 o 6 4 1 3.78 5.70 3.41 o 7 4 1 1071.64 1038.65 21.01 o 8 4 1 290.34 304.52 11.38 o -8 5 1 69.08 78.46 8.28 o -7 5 1 147.74 155.51 9.16 o -6 5 1 180.54 181.43 7.61 o -5 5 1 0.07 -0.47 2.34 o -4 5 1 2849.87 2829.62 33.25 o -3 5 1 63.20 54.97 3.73 o -2 5 1 2778.97 2771.91 31.47 o -1 5 1 344.87 360.32 5.87 o 0 5 1 1776.62 1827.01 23.80 o 1 5 1 11.81 15.55 2.40 o 2 5 1 1249.32 1271.72 16.07 o 3 5 1 257.86 271.45 5.75 o 4 5 1 2394.86 2347.59 31.06 o 5 5 1 34.70 29.54 3.99 o 6 5 1 16.15 17.16 4.04 o 7 5 1 0.45 -0.21 4.12 o 8 5 1 604.86 623.15 25.31 o -8 6 1 180.34 211.89 15.33 o -7 6 1 1.22 6.59 5.15 o -6 6 1 143.60 159.93 7.33 o -5 6 1 699.09 680.90 12.76 o -4 6 1 28.78 32.81 3.58 o -3 6 1 4385.79 4475.02 49.89 o -2 6 1 2473.81 2394.32 31.31 o -1 6 1 734.55 743.97 11.80 o 0 6 1 2466.16 2348.89 30.25 o 1 6 1 1580.35 1566.19 21.59 o 2 6 1 2719.89 2772.85 35.83 o 3 6 1 2675.32 2705.57 35.66 o 4 6 1 147.68 149.33 6.32 o 5 6 1 189.60 200.61 9.14 o 6 6 1 283.02 286.20 11.51 o 7 6 1 390.09 383.34 14.60 o 8 6 1 212.01 217.66 16.93 o -7 7 1 1082.84 1071.57 46.15 o -6 7 1 17.01 13.19 6.17 o -5 7 1 19.67 15.72 5.99 o -4 7 1 867.51 862.96 17.59 o -3 7 1 176.72 164.68 6.74 o -2 7 1 15.28 18.32 3.17 o -1 7 1 6558.04 6257.32 115.36 o 0 7 1 310.80 278.69 15.62 o 1 7 1 1808.40 1671.33 70.87 o 2 7 1 21.33 17.23 3.07 o 3 7 1 28.26 30.19 3.77 o 4 7 1 83.06 82.74 6.61 o 5 7 1 2263.84 2175.31 41.60 o 6 7 1 227.78 195.65 12.61 o 7 7 1 773.25 768.81 26.49 o -7 8 1 96.54 89.99 16.20 o -6 8 1 158.21 179.71 18.17 o -5 8 1 487.45 500.08 15.79 o -4 8 1 949.89 938.70 19.28 o -3 8 1 795.82 842.23 17.53 o -2 8 1 332.35 311.73 9.83 o -1 8 1 72.56 82.50 5.34 o 0 8 1 3557.72 3589.99 53.29 o 1 8 1 675.99 675.30 14.74 o 2 8 1 278.39 252.28 11.29 o 3 8 1 569.61 604.59 14.21 o 4 8 1 179.78 168.35 8.96 o 5 8 1 141.68 136.63 8.56 o 6 8 1 516.18 535.24 24.09 o 7 8 1 103.73 114.73 12.35 o -6 9 1 279.56 303.79 23.64 o -5 9 1 10.97 14.15 5.55 o -4 9 1 2578.12 2648.76 43.08 o -3 9 1 215.82 216.90 10.96 o -2 9 1 508.53 443.10 12.14 o -1 9 1 165.01 159.57 7.08 o 0 9 1 1301.52 1241.92 23.31 o 1 9 1 1147.10 1076.29 21.11 o 2 9 1 300.36 297.38 9.68 o 3 9 1 25.75 26.36 4.32 o 4 9 1 1632.53 1630.17 34.58 o 5 9 1 1.46 -1.80 6.44 o 6 9 1 72.91 74.86 10.57 o -5 10 1 316.52 373.95 23.71 o -4 10 1 18.36 26.69 5.71 o -3 10 1 1997.61 1963.30 34.51 o -2 10 1 19.51 24.51 4.59 o -1 10 1 53.14 59.51 5.62 o 0 10 1 668.56 628.84 15.47 o 1 10 1 840.69 818.06 26.81 o 2 10 1 147.18 140.78 11.22 o 3 10 1 1841.85 1871.96 33.36 o 4 10 1 28.57 34.42 7.15 o 5 10 1 244.76 218.67 11.74 o 6 10 1 72.14 60.18 16.55 o -5 11 1 118.15 124.08 18.38 o -4 11 1 251.33 264.05 12.52 o -3 11 1 142.72 145.54 8.03 o -2 11 1 435.56 441.19 18.92 o -1 11 1 1606.04 1569.51 29.74 o 0 11 1 59.59 65.30 7.47 o 1 11 1 1159.16 1134.45 23.69 o 2 11 1 361.77 341.45 14.18 o 3 11 1 27.58 33.58 5.45 o 4 11 1 120.24 139.41 10.04 o 5 11 1 413.82 414.35 24.09 o -3 12 1 99.39 91.83 8.99 o -2 12 1 593.11 584.33 25.83 o -1 12 1 19.33 27.18 5.08 o 0 12 1 746.40 761.82 18.91 o 1 12 1 3.17 7.19 4.40 o 2 12 1 44.12 35.90 5.69 o 3 12 1 17.01 21.43 6.55 o 4 12 1 160.85 132.92 21.04 o -2 13 1 137.22 168.13 20.48 o -1 13 1 567.06 704.86 27.54 o 0 13 1 144.24 141.58 11.56 o 1 13 1 296.23 328.08 15.51 o 2 13 1 86.09 75.47 16.48 o -8 0 2 1592.50 1645.76 58.43 o -6 0 2 216.55 224.97 47.94 o -4 0 2 3601.50 3919.93 61.45 o -2 0 2 10419.87 10628.70 156.43 o 0 0 2 13233.54 14327.75 209.07 o 2 0 2 333.41 324.07 10.49 o 4 0 2 5704.17 5950.32 110.78 o 6 0 2 1654.18 1661.15 70.04 o 8 0 2 27.49 27.46 8.10 o -8 1 2 429.16 448.10 18.79 o -7 1 2 868.83 836.51 17.39 o -6 1 2 16.76 21.38 3.52 o -5 1 2 26.14 31.63 2.69 o -4 1 2 626.14 580.98 8.92 o -3 1 2 5269.13 5603.42 59.89 o -2 1 2 0.62 12.70 1.39 o -1 1 2 9428.91 10272.87 106.44 o 0 1 2 5178.24 5681.60 55.07 o 1 1 2 685.94 784.64 8.72 o 2 1 2 550.56 581.95 9.21 o 3 1 2 2587.45 2558.47 31.51 o 4 1 2 2277.19 2357.13 34.03 o 5 1 2 4302.74 4258.79 67.02 o 6 1 2 321.04 318.06 9.64 o 7 1 2 414.32 394.84 11.67 o 8 1 2 45.29 40.93 5.96 o 9 1 2 1.66 13.68 12.63 o -8 2 2 8.30 9.26 6.32 o -7 2 2 1041.56 1001.97 22.66 o -6 2 2 520.83 537.06 18.43 o -5 2 2 3167.41 3228.87 37.31 o -4 2 2 77.68 107.93 4.64 o -3 2 2 7808.38 8283.54 81.13 o -2 2 2 4206.27 4624.30 49.53 o -1 2 2 192.15 172.04 3.78 o 0 2 2 267.21 258.35 3.99 o 1 2 2 613.32 603.44 7.96 o 2 2 2 108.81 122.18 2.92 o 3 2 2 2725.20 2556.13 28.81 o 4 2 2 2534.66 2567.00 32.61 o 5 2 2 2.90 6.44 2.87 o 6 2 2 375.57 363.91 10.35 o 7 2 2 210.67 213.21 8.69 o 8 2 2 24.55 21.15 4.97 o -8 3 2 74.37 75.31 9.67 o -7 3 2 217.81 222.91 12.23 o -6 3 2 1541.24 1539.74 25.58 o -5 3 2 329.84 314.94 9.48 o -4 3 2 4467.07 4701.15 48.05 o -3 3 2 965.57 978.11 12.90 o -2 3 2 7268.08 8085.72 85.21 o -1 3 2 3743.75 3945.02 42.40 o 0 3 2 1138.21 1156.41 13.61 o 1 3 2 6.57 5.75 1.21 o 2 3 2 2781.00 2695.92 30.17 o 3 3 2 1109.67 1081.27 13.94 o 4 3 2 717.06 646.41 11.07 o 5 3 2 953.88 903.93 16.99 o 6 3 2 4.05 6.79 3.44 o 7 3 2 284.08 313.67 11.12 o 8 3 2 807.97 833.93 19.30 o -8 4 2 567.81 609.03 23.04 o -7 4 2 502.98 522.90 17.69 o -6 4 2 771.94 731.02 16.88 o -5 4 2 58.73 58.39 3.59 o -4 4 2 488.84 477.33 7.63 o -3 4 2 90.07 78.13 3.96 o -2 4 2 7258.34 7383.86 78.41 o -1 4 2 1739.48 1895.56 21.73 o 0 4 2 3106.26 3190.31 39.07 o 1 4 2 100.28 102.97 2.86 o 2 4 2 693.51 685.23 14.77 o 3 4 2 13.15 12.12 1.76 o 4 4 2 5687.98 5757.80 68.99 o 5 4 2 348.04 340.66 11.72 o 6 4 2 1814.42 1781.66 29.69 o 7 4 2 80.96 71.61 6.58 o 8 4 2 73.95 94.72 7.64 o -8 5 2 23.02 24.75 6.37 o -7 5 2 938.83 937.59 22.11 o -6 5 2 1.85 -2.41 3.68 o -5 5 2 536.37 503.75 10.37 o -4 5 2 14.14 17.00 2.41 o -3 5 2 4156.92 4194.01 46.76 o -2 5 2 148.37 156.21 3.97 o -1 5 2 6354.55 6606.03 70.36 o 0 5 2 48.21 45.00 5.09 o 1 5 2 1126.55 1155.45 24.94 o 2 5 2 52.64 61.76 2.81 o 3 5 2 597.40 547.17 8.95 o 4 5 2 157.61 135.10 5.09 o 5 5 2 2764.35 2771.26 41.16 o 6 5 2 0.04 0.08 3.52 o 7 5 2 88.03 73.73 6.83 o 8 5 2 22.65 16.85 5.56 o -8 6 2 398.37 425.40 19.84 o -7 6 2 426.48 449.36 18.15 o -6 6 2 424.10 415.43 13.01 o -5 6 2 141.18 137.69 5.61 o -4 6 2 144.02 143.18 6.38 o -3 6 2 1164.13 1121.15 17.32 o -2 6 2 6718.42 7134.37 85.49 o -1 6 2 3292.35 3611.19 45.10 o 0 6 2 2402.63 2335.07 30.41 o 1 6 2 382.14 330.73 7.10 o 2 6 2 44.87 44.97 3.24 o 3 6 2 1311.77 1241.69 18.85 o 4 6 2 3507.35 3509.21 64.11 o 5 6 2 6.94 9.86 4.33 o 6 6 2 685.55 663.58 18.31 o 7 6 2 168.32 188.27 10.59 o 8 6 2 22.18 18.41 12.59 o -7 7 2 0.11 -8.00 8.00 o -6 7 2 1102.79 1120.53 45.94 o -5 7 2 191.72 169.40 17.68 o -4 7 2 3285.50 3239.00 56.63 o -3 7 2 227.15 225.89 7.76 o -2 7 2 1310.93 1324.31 23.17 o -1 7 2 76.70 72.16 4.48 o 0 7 2 1394.22 1277.51 51.39 o 1 7 2 286.77 269.34 13.50 o 2 7 2 2812.24 2842.13 43.13 o 3 7 2 70.01 78.09 5.25 o 4 7 2 470.20 465.24 12.22 o 5 7 2 396.99 362.42 16.11 o 6 7 2 124.94 123.03 10.35 o 7 7 2 23.12 25.79 7.76 o -7 8 2 538.99 519.76 31.92 o -6 8 2 111.51 124.85 17.26 o -5 8 2 638.50 637.45 22.84 o -4 8 2 1.47 1.05 3.28 o -3 8 2 949.54 917.61 18.58 o -2 8 2 1199.49 1176.73 22.00 o -1 8 2 286.74 270.47 11.68 o 0 8 2 275.40 282.99 9.37 o 1 8 2 1018.55 991.38 19.22 o 2 8 2 0.27 2.33 3.03 o 3 8 2 105.24 109.88 10.40 o 4 8 2 643.87 651.33 19.30 o 5 8 2 473.20 514.27 31.92 o 6 8 2 379.59 364.53 17.50 o 7 8 2 83.58 80.38 14.66 o -6 9 2 39.11 24.76 11.01 o -5 9 2 35.37 29.90 9.36 o -4 9 2 7.92 12.24 4.22 o -3 9 2 1839.08 1805.81 31.51 o -2 9 2 15.29 17.67 3.80 o -1 9 2 808.94 800.12 17.30 o 0 9 2 451.81 443.57 11.96 o 1 9 2 742.81 730.64 16.34 o 2 9 2 4.57 5.39 3.31 o 3 9 2 105.07 98.97 6.59 o 4 9 2 89.47 87.93 14.61 o 5 9 2 1978.10 2072.33 52.38 o 6 9 2 5.06 6.14 11.33 o -5 10 2 33.30 44.36 11.85 o -4 10 2 245.59 234.12 11.59 o -3 10 2 109.15 117.21 7.17 o -2 10 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