#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:43:51 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180801 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013277.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_2013277_Fobs loop_ _publ_author_name 'Baggio, Ricardo' 'Perec, Mireille' 'Garland, Maria Teresa' _publ_section_title ; Polymeric hexaaquahexakis(\m~3~-2,2'-oxydiacetato)trizinc(II)digadolinium(III) dodecahydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m175 _journal_page_last m177 _journal_volume 59 _journal_year 2003 _space_group_IT_number 192 _symmetry_space_group_name_Hall '-P 6 2c' _symmetry_space_group_name_H-M 'P 6/m c c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.5104 _cell_length_b 14.5104 _cell_length_c 15.7725 _exptl_crystal_F_000 1612.00 _reflns_d_resolution_high 0.7566 _cod_data_source_file ga1010Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gdzn1oda1 in P6/mcc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z' 'y, -x+y, z' 'x-y, x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' 'y, x, -z-1/2' 'x-y, -y, -z-1/2' '-x, -x+y, -z-1/2' '-y, -x, -z-1/2' '-x+y, y, -z-1/2' 'x, x-y, -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 0 1 0 121065.30 39500.84 14796.17 o -1 2 0 38554.54 42856.69 2401.64 o 0 2 0 6566.45 7827.24 353.02 o -1 3 0 11551.59 13141.80 464.41 o 0 3 0 2804.56 2126.83 89.49 o -2 4 0 49784.74 42425.58 2127.34 o -1 4 0 16876.45 17572.27 574.74 o 0 4 0 1787.32 2035.51 88.93 o -2 5 0 17699.65 16334.73 601.24 o -1 5 0 37622.52 36575.51 1266.55 o 0 5 0 103.00 128.27 12.57 o -3 6 0 5340.02 3953.60 189.49 o -2 6 0 1549.03 1343.19 46.45 o -1 6 0 45470.16 45009.86 1406.21 o 0 6 0 68330.41 64799.77 2611.41 o -3 7 0 12027.17 12215.03 450.05 o -2 7 0 21555.48 20739.09 692.02 o -1 7 0 4345.11 3777.68 115.51 o 0 7 0 19057.86 18325.83 719.54 o -4 8 0 91539.60 90434.18 5098.45 o -3 8 0 25090.45 24554.71 820.90 o -2 8 0 1378.97 1575.87 56.21 o -1 8 0 8242.20 8250.76 249.34 o 0 8 0 2894.42 2646.50 153.77 o -4 9 0 11791.72 11176.71 378.99 o -3 9 0 20321.58 20953.31 726.74 o -2 9 0 16531.98 16559.81 483.98 o -1 9 0 5349.59 5244.33 181.78 o 0 9 0 5707.02 5964.15 246.33 o -5 10 0 21936.00 21596.43 1089.74 o -4 10 0 7.62 35.32 10.85 o -3 10 0 2891.49 2680.23 106.36 o -2 10 0 35384.23 35415.03 1142.96 o -1 10 0 7573.50 7202.37 240.35 o 0 10 0 18.41 166.92 67.43 o -5 11 0 12498.66 12520.08 441.00 o -4 11 0 8307.05 7562.89 353.72 o -3 11 0 12770.99 12525.81 499.10 o -2 11 0 1905.08 2103.62 64.88 o -1 11 0 10758.69 10316.39 449.71 o 0 11 0 8398.66 7993.27 378.63 o -6 12 0 48216.25 49493.36 2344.82 o -5 12 0 5659.73 5998.85 220.55 o -4 12 0 915.79 893.70 42.38 o -3 12 0 2747.76 2746.19 98.20 o -2 12 0 39.22 51.77 16.49 o -1 12 0 3699.55 3591.29 158.31 o 0 12 0 18276.62 18719.57 1291.75 o -6 13 0 6236.91 5992.46 236.24 o -5 13 0 2532.65 2849.44 113.49 o -4 13 0 465.19 405.27 28.43 o -3 13 0 4184.19 4125.35 160.99 o -2 13 0 3560.00 3611.70 207.30 o -1 13 0 1526.19 1569.89 71.99 o 0 13 0 3002.04 3272.76 209.49 o -7 14 0 2020.79 2005.30 113.42 o -6 14 0 1620.17 1708.22 67.09 o -5 14 0 6424.08 6471.93 190.23 o -4 14 0 12247.42 13533.56 459.11 o -3 14 0 1082.47 1095.26 55.56 o -2 14 0 0.65 25.83 18.55 o -1 14 0 1686.88 1859.40 81.51 o 0 14 0 320.22 292.12 50.36 o -7 15 0 1920.24 1835.97 79.59 o -6 15 0 3666.42 3550.93 110.83 o -5 15 0 2155.00 2262.50 100.92 o -4 15 0 2224.47 2353.49 125.86 o -3 15 0 2604.29 2762.69 145.81 o -2 15 0 1593.13 1694.51 80.13 o -1 15 0 1770.32 1935.22 100.24 o 0 15 0 2685.38 2760.35 270.53 o -8 16 0 8011.47 7234.32 235.14 o -7 16 0 3202.37 3140.80 107.62 o -6 16 0 57.79 50.80 24.39 o -5 16 0 3316.96 3330.38 141.92 o -4 16 0 71.31 89.22 22.12 o -3 16 0 1453.82 1575.09 81.45 o -2 16 0 8651.49 9373.47 242.31 o -1 16 0 2004.18 2172.67 95.77 o 0 16 0 29.11 97.61 35.12 o -8 17 0 594.32 652.74 52.62 o -7 17 0 1930.50 1941.47 94.81 o -6 17 0 1395.10 1321.20 88.33 o -5 17 0 1633.38 1556.79 97.87 o -4 17 0 2748.43 2546.64 153.26 o -3 17 0 1685.24 1646.16 97.73 o -2 17 0 692.63 872.04 52.03 o -9 18 0 1082.78 994.15 100.95 o -8 18 0 37.30 9.93 17.68 o -7 18 0 773.79 807.13 59.92 o -6 18 0 4248.72 4351.74 239.49 o -5 18 0 590.06 523.41 81.00 o -9 19 0 552.00 605.65 64.80 o -1 3 1 5136.28 4553.50 110.87 o -1 4 1 464.81 571.60 13.22 o -2 5 1 4133.74 4205.98 100.70 o -1 5 1 514.37 575.27 11.78 o -2 6 1 87.58 131.42 6.22 o -1 6 1 105.06 101.03 5.82 o -3 7 1 4671.41 4666.46 116.86 o -2 7 1 511.23 455.52 13.41 o -1 7 1 238.87 226.24 8.40 o -3 8 1 75.62 71.71 6.44 o -2 8 1 92.80 65.83 6.11 o -1 8 1 2395.25 2290.93 52.00 o -4 9 1 156.86 159.34 9.21 o -3 9 1 167.68 157.29 9.19 o -2 9 1 18.64 45.90 6.41 o -1 9 1 1574.84 1698.84 38.84 o -4 10 1 3.92 0.29 5.36 o -3 10 1 129.71 125.93 10.05 o -2 10 1 68.70 95.79 9.29 o -1 10 1 437.40 495.31 18.29 o -5 11 1 26.35 40.26 7.78 o -4 11 1 212.77 232.65 14.38 o -3 11 1 0.12 13.05 6.58 o -2 11 1 38.03 45.29 8.25 o -1 11 1 44.39 22.87 8.41 o -5 12 1 90.88 93.08 10.58 o -4 12 1 143.05 126.00 12.76 o -3 12 1 5.49 4.62 7.33 o -2 12 1 47.33 56.77 9.69 o -1 12 1 50.19 55.03 13.24 o -6 13 1 56.09 54.86 10.68 o -5 13 1 185.48 249.40 17.44 o -4 13 1 33.78 37.28 9.57 o -3 13 1 8.64 25.62 9.09 o -2 13 1 2.42 7.80 11.28 o -1 13 1 38.22 27.34 12.11 o -6 14 1 176.28 210.35 18.39 o -5 14 1 0.65 6.79 9.85 o -4 14 1 80.44 86.44 12.71 o -3 14 1 0.62 10.10 10.41 o -2 14 1 1.68 14.18 12.05 o -1 14 1 121.89 112.10 16.96 o -7 15 1 105.00 92.03 13.96 o -6 15 1 1.30 0.83 10.32 o -5 15 1 1.43 3.01 11.22 o -4 15 1 80.27 70.56 14.93 o -3 15 1 91.85 99.96 15.49 o -2 15 1 129.82 124.13 17.01 o -1 15 1 1.32 18.95 13.99 o -7 16 1 0.79 4.03 11.30 o -6 16 1 0.05 -2.80 10.91 o -5 16 1 4.36 15.91 12.97 o -4 16 1 23.03 3.81 14.70 o -3 16 1 39.46 48.39 16.43 o -2 16 1 3.26 14.47 13.31 o -1 16 1 0.81 3.33 13.68 o -8 17 1 20.27 25.56 13.60 o -7 17 1 14.96 10.62 13.54 o -6 17 1 2.38 7.93 13.42 o -5 17 1 44.14 40.96 18.08 o -4 17 1 21.67 50.26 14.51 o -3 17 1 0.23 35.51 13.59 o -2 17 1 12.98 24.04 23.09 o -8 18 1 6.25 5.67 13.00 o -7 18 1 4.49 8.82 13.90 o -6 18 1 8.88 14.89 18.75 o -5 18 1 1.39 48.60 36.14 o -9 19 1 9.88 57.33 36.14 o 0 0 2 15433.58 14604.25 173.22 o 0 1 2 7855.24 7865.14 162.12 o -1 2 2 106329.64 115710.48 2179.84 o 0 2 2 131154.34 118319.66 2579.42 o -1 3 2 887.16 1011.36 20.94 o 0 3 2 51760.06 49242.70 1633.42 o -2 4 2 7631.47 6135.08 179.32 o -1 4 2 7511.75 8291.49 182.16 o 0 4 2 46548.83 48519.93 1488.85 o -2 5 2 10561.19 11789.77 270.68 o -1 5 2 36358.14 32886.64 667.85 o 0 5 2 473.44 515.85 18.74 o -3 6 2 91444.99 84926.57 3106.71 o -2 6 2 32701.16 31194.13 700.33 o -1 6 2 2312.67 2056.60 47.15 o 0 6 2 37.28 93.89 9.45 o -3 7 2 7323.95 6840.82 158.38 o -2 7 2 45517.05 47283.08 1003.47 o -1 7 2 98.09 73.44 5.93 o 0 7 2 319.45 289.05 14.76 o -4 8 2 5766.11 6265.70 199.85 o -3 8 2 1823.74 1576.14 35.44 o -2 8 2 35427.18 34350.97 756.55 o -1 8 2 29175.59 29022.11 568.56 o 0 8 2 20431.67 20037.52 603.68 o -4 9 2 1907.91 1925.38 40.15 o -3 9 2 33907.59 33754.96 732.57 o -2 9 2 2887.68 2981.66 72.21 o -1 9 2 1577.60 1754.49 43.79 o 0 9 2 23451.88 23862.65 746.78 o -5 10 2 21365.31 20717.56 847.33 o -4 10 2 28947.84 28755.37 699.97 o -3 10 2 293.81 339.89 13.53 o -2 10 2 2350.80 2192.06 54.24 o -1 10 2 2304.34 2316.14 45.56 o 0 10 2 13313.10 13367.11 461.32 o -5 11 2 157.19 155.32 11.32 o -4 11 2 15353.96 15889.40 378.51 o -3 11 2 1363.05 1222.08 44.59 o -2 11 2 478.32 509.34 19.36 o -1 11 2 15569.23 15692.85 384.39 o 0 11 2 1414.71 1524.33 59.33 o -6 12 2 543.53 561.89 31.61 o -5 12 2 391.27 385.23 18.12 o -4 12 2 12470.86 12384.24 271.56 o -3 12 2 11603.11 11628.49 292.96 o -2 12 2 9027.93 8992.67 263.61 o -1 12 2 758.90 770.06 32.47 o 0 12 2 1145.78 1306.71 67.83 o -6 13 2 1320.35 1415.48 40.90 o -5 13 2 13490.57 13224.80 340.14 o -4 13 2 335.74 377.47 19.80 o -3 13 2 1115.50 1183.94 38.33 o -2 13 2 7501.27 7804.28 210.44 o -1 13 2 279.62 282.45 22.73 o 0 13 2 265.12 330.16 34.79 o -7 14 2 14568.15 14786.53 582.71 o -6 14 2 9689.66 9945.03 232.03 o -5 14 2 637.02 635.88 27.07 o -4 14 2 854.03 870.85 35.72 o -3 14 2 28.51 53.89 12.91 o -2 14 2 6329.76 6722.98 227.80 o -1 14 2 5914.67 6040.12 194.93 o 0 14 2 6145.53 6241.21 259.63 o -7 15 2 409.69 462.80 24.53 o -6 15 2 5930.93 5964.65 129.05 o -5 15 2 326.11 352.34 26.81 o -4 15 2 1011.28 949.45 42.27 o -3 15 2 6300.15 6545.78 228.66 o -2 15 2 678.13 686.49 32.41 o -1 15 2 58.11 61.08 14.31 o 0 15 2 3757.62 3647.72 268.16 o -8 16 2 410.34 430.69 43.49 o -7 16 2 317.80 285.66 22.86 o -6 16 2 2605.53 2517.82 68.48 o -5 16 2 4580.73 4798.50 130.44 o -4 16 2 3518.04 3773.40 122.38 o -3 16 2 308.74 415.32 31.95 o -2 16 2 673.30 709.33 37.05 o -1 16 2 179.67 177.06 19.88 o 0 16 2 2652.81 3180.75 124.82 o -8 17 2 237.96 225.28 23.84 o -7 17 2 3033.70 3006.03 90.79 o -6 17 2 395.49 434.27 27.61 o -5 17 2 202.23 204.65 23.51 o -4 17 2 3552.33 3839.42 130.80 o -3 17 2 260.94 223.24 27.90 o -2 17 2 379.61 579.12 61.01 o -9 18 2 4192.47 4144.21 160.50 o -8 18 2 2574.66 2658.57 89.41 o -7 18 2 101.05 177.73 26.57 o -6 18 2 364.67 322.67 48.15 o -5 18 2 202.65 143.31 39.88 o -4 18 2 1857.14 2643.95 256.09 o -1 3 3 24121.41 24647.60 404.94 o -1 4 3 5456.03 5332.19 100.89 o -2 5 3 1982.37 1787.54 44.73 o -1 5 3 54.46 28.29 3.72 o -2 6 3 18.65 19.95 3.91 o -1 6 3 1262.27 1360.32 28.17 o -3 7 3 489.66 478.98 13.85 o -2 7 3 1874.45 1782.69 40.68 o -1 7 3 708.48 781.11 20.53 o -3 8 3 283.24 306.73 11.51 o -2 8 3 118.09 101.76 7.97 o -1 8 3 1497.13 1584.85 31.17 o -4 9 3 64.77 84.09 8.03 o -3 9 3 167.67 289.13 12.28 o -2 9 3 1966.49 1823.58 49.56 o -1 9 3 10.14 12.95 7.11 o -4 10 3 195.89 188.57 11.75 o -3 10 3 202.27 236.59 13.68 o -2 10 3 252.16 275.61 15.58 o -1 10 3 19.64 14.08 9.30 o -5 11 3 31.64 28.82 7.33 o -4 11 3 140.25 135.66 11.53 o -3 11 3 122.51 165.03 12.95 o -2 11 3 1107.23 1102.64 29.22 o -1 11 3 303.23 316.20 18.80 o -5 12 3 0.60 0.30 7.52 o -4 12 3 412.32 366.55 18.88 o -3 12 3 301.63 240.71 16.67 o -2 12 3 262.32 239.13 18.69 o -1 12 3 264.46 227.88 18.76 o -6 13 3 436.33 446.30 22.61 o -5 13 3 82.76 59.64 11.35 o -4 13 3 209.94 188.39 16.60 o -3 13 3 452.24 538.50 23.32 o -2 13 3 1.71 6.81 9.22 o -1 13 3 0.01 -2.13 9.54 o -6 14 3 663.64 660.17 29.60 o -5 14 3 9.86 9.66 9.71 o -4 14 3 242.63 185.02 19.29 o -3 14 3 200.19 195.47 18.31 o -2 14 3 130.70 127.16 19.04 o -1 14 3 31.45 30.07 12.18 o -7 15 3 135.10 103.85 15.16 o -6 15 3 104.83 70.62 13.56 o -5 15 3 0.26 -9.21 10.37 o -4 15 3 192.53 143.93 19.25 o -3 15 3 444.08 410.34 29.29 o -2 15 3 0.11 0.76 11.94 o -1 15 3 13.71 3.64 13.20 o -7 16 3 114.66 122.88 14.96 o -6 16 3 0.56 2.98 12.18 o -5 16 3 56.36 35.91 15.58 o -4 16 3 54.40 37.20 15.44 o -3 16 3 1.05 5.03 12.60 o -2 16 3 0.08 15.05 14.58 o -1 16 3 0.53 14.19 12.19 o -8 17 3 31.22 45.83 14.13 o -7 17 3 198.51 209.29 21.04 o -6 17 3 6.85 12.66 13.53 o -5 17 3 7.69 11.92 13.74 o -4 17 3 6.03 6.07 13.90 o -3 17 3 20.89 34.93 20.47 o -2 17 3 10.19 22.57 22.98 o -8 18 3 2.33 22.80 14.87 o -7 18 3 51.82 51.94 18.21 o -6 18 3 26.23 57.21 20.33 o -5 18 3 8.73 25.11 24.50 o 0 0 4 68822.24 76908.18 549.58 o 0 1 4 9835.00 10573.13 140.43 o -1 2 4 16783.65 17492.07 259.87 o 0 2 4 2517.61 3122.28 75.93 o -1 3 4 10781.28 10386.64 154.86 o 0 3 4 15707.75 15614.28 322.52 o -2 4 4 117466.64 116964.70 2085.12 o -1 4 4 36762.66 37139.04 611.27 o 0 4 4 25720.65 25814.84 611.98 o -2 5 4 22480.78 21520.87 381.60 o -1 5 4 30656.13 30384.51 597.53 o 0 5 4 46899.66 48186.86 1511.46 o -3 6 4 41531.96 41527.64 1123.46 o -2 6 4 148.93 107.76 6.57 o -1 6 4 8912.51 8619.96 185.57 o 0 6 4 90791.16 87481.31 2396.25 o -3 7 4 23340.90 23220.29 435.94 o -2 7 4 17357.71 16749.13 334.14 o -1 7 4 16556.61 16480.63 341.28 o 0 7 4 13204.45 12587.30 394.06 o -4 8 4 51628.71 54388.06 1624.38 o -3 8 4 10450.79 9597.07 183.75 o -2 8 4 1194.83 1081.26 28.07 o -1 8 4 9092.52 8791.28 193.58 o 0 8 4 3803.87 3584.41 109.27 o -4 9 4 3958.62 3188.70 67.64 o -3 9 4 4923.30 4721.20 123.82 o -2 9 4 5434.47 5049.33 119.53 o -1 9 4 13759.33 13877.72 269.62 o 0 9 4 12929.20 13565.67 438.46 o -5 10 4 2010.46 2134.65 91.17 o -4 10 4 113.95 130.34 10.87 o -3 10 4 4151.10 3760.46 94.61 o -2 10 4 34618.42 35207.86 748.17 o -1 10 4 5550.37 5366.92 129.05 o 0 10 4 26.96 87.93 17.11 o -5 11 4 2803.30 2603.61 62.67 o -4 11 4 5363.59 5020.75 96.62 o -3 11 4 4843.48 4889.51 95.51 o -2 11 4 5975.15 6360.82 148.54 o -1 11 4 8195.63 7813.02 192.47 o 0 11 4 4128.23 4315.62 176.63 o -6 12 4 24452.49 23478.09 833.23 o -5 12 4 6385.12 6409.89 150.52 o -4 12 4 34.89 45.97 10.23 o -3 12 4 4621.65 4598.35 120.08 o -2 12 4 267.20 317.42 19.33 o -1 12 4 5318.29 5325.82 125.64 o 0 12 4 19958.51 19612.88 1129.75 o -6 13 4 4736.16 4521.80 105.71 o -5 13 4 8080.24 8155.26 201.12 o -4 13 4 2850.57 2883.82 108.91 o -3 13 4 3559.97 3594.75 103.45 o -2 13 4 4598.47 4713.53 138.62 o -1 13 4 4105.40 4305.02 134.34 o 0 13 4 784.16 725.35 41.32 o -7 14 4 7681.58 8171.77 299.71 o -6 14 4 65.43 72.26 12.56 o -5 14 4 3101.45 2990.74 88.74 o -4 14 4 12723.85 13052.39 369.01 o -3 14 4 2852.08 2918.83 102.93 o -2 14 4 341.77 370.97 23.92 o -1 14 4 1383.91 1330.29 62.59 o 0 14 4 17.42 17.45 20.00 o -7 15 4 2185.04 2334.07 59.52 o -6 15 4 2625.28 2648.72 62.91 o -5 15 4 1627.18 1548.16 53.20 o -4 15 4 1590.77 1695.37 54.79 o -3 15 4 2197.60 2151.88 79.42 o -2 15 4 1525.16 1438.43 62.17 o -1 15 4 1043.43 1110.14 49.29 o 0 15 4 1474.33 1439.33 97.58 o -8 16 4 8894.67 9209.86 298.69 o -7 16 4 1970.49 2043.74 68.27 o -6 16 4 173.43 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