#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229764.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_2229764_Fobs loop_ _publ_author_name '\,Serb, Mihaela-Diana' 'Wang, Yutian' 'Dumitru, Florina' 'Englert, Ulli' _publ_section_title ; Triaquabis[4-(methoxycarbonyl)benzoato-\kO^1^]zinc dihydrate ; _journal_coeditor_code NC2223 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m475 _journal_page_last m476 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.551 _cell_angle_gamma 90.000 _cell_length_a 13.7157 _cell_length_b 5.9719 _cell_length_c 25.8740 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high .7699 _[local]_cod_data_source_file nc2223Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zn9 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 519.44 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 33109.66 35881.07 501.14 o 4 0 0 326.75 378.63 20.95 o 6 0 0 26289.04 27226.70 410.24 o 8 0 0 9116.62 9367.50 176.87 o 10 0 0 90.55 84.54 16.98 o 12 0 0 3094.79 2989.46 97.88 o 14 0 0 6923.20 7176.24 175.49 o 16 0 0 1415.88 1576.42 148.34 o 1 1 0 18695.41 20523.03 299.51 o 3 1 0 550.78 502.33 21.64 o 5 1 0 1.05 .51 3.44 o 7 1 0 327.00 343.07 24.73 o 9 1 0 420.92 420.72 29.01 o 11 1 0 327.97 321.77 22.43 o 13 1 0 283.48 342.83 24.47 o 15 1 0 837.95 818.96 80.76 o 17 1 0 36.85 -.48 40.86 o 0 2 0 4079.30 3916.79 102.24 o 2 2 0 25165.98 27495.81 337.25 o 4 2 0 246.37 180.66 12.04 o 6 2 0 3671.06 3488.25 59.96 o 8 2 0 3428.67 3306.42 74.08 o 10 2 0 1167.37 1210.61 40.10 o 12 2 0 3351.37 3542.09 96.05 o 14 2 0 2178.62 2283.29 93.32 o 16 2 0 796.05 803.33 109.21 o 1 3 0 6690.37 7011.15 135.16 o 3 3 0 785.16 908.90 57.10 o 5 3 0 2896.27 2921.43 76.44 o 7 3 0 7102.61 7330.55 115.09 o 9 3 0 1890.52 2022.55 57.58 o 11 3 0 144.63 144.14 22.75 o 13 3 0 2245.16 2052.65 116.93 o 15 3 0 226.04 271.46 41.95 o 0 4 0 1862.67 1935.15 91.27 o 2 4 0 2879.33 2895.08 80.65 o 4 4 0 7944.25 7795.10 143.70 o 6 4 0 127.01 85.72 13.64 o 8 4 0 1323.51 1314.09 64.52 o 10 4 0 192.28 163.07 30.97 o 12 4 0 990.09 945.41 84.32 o 14 4 0 281.54 232.82 41.71 o 1 5 0 4714.71 4648.34 165.70 o 3 5 0 702.95 731.49 42.96 o 5 5 0 3682.62 3631.61 106.75 o 7 5 0 1459.01 1321.14 66.27 o 9 5 0 155.61 128.05 29.91 o 11 5 0 32.88 103.99 24.37 o 13 5 0 893.63 811.99 92.81 o 0 6 0 329.65 372.54 46.03 o 2 6 0 202.43 256.40 30.73 o 4 6 0 373.31 466.68 44.56 o 6 6 0 217.70 417.02 53.21 o 8 6 0 530.63 560.79 63.86 o 10 6 0 79.83 57.85 29.67 o 1 7 0 139.77 115.59 25.38 o 3 7 0 421.61 422.35 52.38 o 5 7 0 463.39 578.21 62.21 o 7 7 0 615.24 769.45 81.45 o -17 1 1 512.09 647.28 102.48 o -15 1 1 2060.26 2095.34 82.40 o -13 1 1 2348.44 2284.24 67.10 o -11 1 1 2397.83 2370.92 69.68 o -9 1 1 4543.62 4694.41 78.96 o -7 1 1 15888.51 16249.10 189.35 o -5 1 1 7197.60 7120.51 90.60 o -3 1 1 30978.14 34436.66 480.33 o -1 1 1 34732.43 37186.66 570.15 o 1 1 1 1265.38 1190.44 24.86 o 3 1 1 3675.96 3817.02 71.74 o 5 1 1 21754.53 22831.53 256.63 o 7 1 1 13600.58 13989.44 167.48 o 9 1 1 4128.83 4168.18 73.52 o 11 1 1 7927.22 8414.02 127.40 o 13 1 1 3893.90 4008.02 89.65 o 15 1 1 852.86 920.51 61.93 o 17 1 1 302.65 457.78 60.52 o -16 2 1 12.08 -14.02 24.99 o -14 2 1 820.10 898.65 63.60 o -12 2 1 969.44 984.56 54.28 o -10 2 1 142.27 144.09 14.23 o -8 2 1 3839.60 3844.41 68.78 o -6 2 1 13177.77 13689.43 183.28 o -4 2 1 1119.72 1123.35 50.14 o -2 2 1 912.78 842.97 27.95 o 0 2 1 17295.88 18915.24 244.10 o 2 2 1 8701.43 9352.73 133.09 o 4 2 1 11270.96 12303.86 155.04 o 6 2 1 2398.13 2405.32 47.40 o 8 2 1 6332.19 6183.34 96.05 o 10 2 1 974.32 1004.15 36.99 o 12 2 1 1350.23 1344.19 71.75 o 14 2 1 1148.09 1081.95 79.88 o 16 2 1 91.52 79.44 21.61 o -15 3 1 356.26 319.37 46.53 o -13 3 1 1569.80 1681.61 107.09 o -11 3 1 680.07 694.73 52.47 o -9 3 1 3729.16 3551.31 78.11 o -7 3 1 2948.42 2819.04 57.31 o -5 3 1 12646.85 12720.63 173.91 o -3 3 1 236.97 234.51 19.75 o -1 3 1 8254.48 8052.49 170.28 o 1 3 1 13618.83 14239.60 224.75 o 3 3 1 32.62 20.09 7.04 o 5 3 1 4004.29 3888.51 72.07 o 7 3 1 7566.60 7594.84 124.73 o 9 3 1 2468.45 2448.29 64.19 o 11 3 1 348.23 398.30 38.59 o 13 3 1 1253.52 1314.35 94.77 o 15 3 1 139.91 116.68 40.50 o -14 4 1 143.97 143.43 29.72 o -12 4 1 45.70 39.01 19.95 o -10 4 1 2886.11 2774.55 125.08 o -8 4 1 7463.27 7298.12 164.69 o -6 4 1 712.14 586.69 34.46 o -4 4 1 167.63 214.57 21.17 o -2 4 1 1222.18 1370.39 54.75 o 0 4 1 30.17 18.28 7.94 o 2 4 1 1045.27 798.20 42.04 o 4 4 1 2823.51 2652.43 63.73 o 6 4 1 12475.76 12505.71 181.58 o 8 4 1 14.43 18.21 10.60 o 10 4 1 202.28 207.66 34.85 o 12 4 1 645.79 624.91 66.23 o 14 4 1 57.84 66.36 27.06 o -13 5 1 358.17 306.14 44.10 o -11 5 1 93.24 81.79 28.59 o -9 5 1 589.14 559.68 72.44 o -7 5 1 1206.61 1289.35 88.19 o -5 5 1 170.19 183.96 26.95 o -3 5 1 1394.44 1451.42 57.28 o -1 5 1 409.11 449.53 40.31 o 1 5 1 494.08 495.00 37.07 o 3 5 1 417.67 465.97 39.59 o 5 5 1 1397.99 1426.58 71.24 o 7 5 1 12.60 19.27 15.16 o 9 5 1 1527.24 1522.13 107.76 o 11 5 1 498.71 524.73 64.51 o 13 5 1 16.99 -10.95 29.61 o -10 6 1 750.01 803.01 82.98 o -8 6 1 1337.72 1308.35 104.91 o -6 6 1 955.40 988.75 86.02 o -4 6 1 211.92 263.96 34.85 o -2 6 1 736.47 697.91 52.31 o 0 6 1 1464.29 1518.33 68.13 o 2 6 1 162.76 196.62 43.80 o 4 6 1 2070.84 2003.60 111.76 o 6 6 1 872.71 893.55 79.88 o 8 6 1 1679.67 1483.00 110.40 o 10 6 1 267.20 234.64 69.15 o -7 7 1 13.91 -23.85 25.26 o -5 7 1 1378.24 1626.54 113.70 o -3 7 1 248.17 215.73 46.21 o -1 7 1 105.87 148.36 35.31 o 1 7 1 1041.22 1052.00 77.74 o 3 7 1 521.15 568.05 60.65 o 5 7 1 242.53 246.20 41.94 o 7 7 1 1.75 23.70 29.41 o -16 0 2 11.06 38.32 48.16 o -14 0 2 677.79 638.92 63.85 o -12 0 2 1673.64 1752.26 71.74 o -10 0 2 3491.92 3277.76 92.36 o -8 0 2 291.27 239.75 23.91 o -6 0 2 47301.20 50081.59 720.24 o -4 0 2 269813.34 268260.31 4550.95 o -2 0 2 25729.25 28369.99 463.41 o 2 0 2 13495.15 14262.64 208.52 o 4 0 2 8554.74 8545.17 142.40 o 6 0 2 2683.57 2583.33 65.94 o 8 0 2 17657.23 18296.32 302.52 o 10 0 2 3686.92 4129.22 107.98 o 12 0 2 10365.23 10801.98 221.50 o 14 0 2 3320.74 3423.92 110.59 o 16 0 2 1074.90 1333.00 100.27 o -17 1 2 32.33 34.15 33.34 o -15 1 2 23.20 -2.73 12.18 o -13 1 2 33.44 18.80 9.95 o -11 1 2 6.10 7.92 6.48 o -9 1 2 84.80 76.73 10.24 o -7 1 2 303.42 299.48 17.47 o -5 1 2 395.22 329.20 13.33 o -3 1 2 52748.96 58825.23 582.96 o 1 1 2 614.09 652.89 16.58 o 3 1 2 3263.62 3280.02 46.61 o 5 1 2 128.72 120.72 9.66 o 7 1 2 232.11 213.79 15.00 o 9 1 2 1706.64 1702.41 43.25 o 11 1 2 2014.38 2049.24 52.93 o 13 1 2 476.04 467.76 29.62 o 15 1 2 41.35 69.97 17.46 o 17 1 2 .47 -18.69 23.43 o -16 2 2 1265.08 1193.63 88.25 o -14 2 2 960.13 977.04 66.07 o -12 2 2 2406.32 2463.31 79.82 o -10 2 2 89.86 77.83 9.91 o -8 2 2 3571.21 3403.45 70.32 o -6 2 2 12708.26 13438.27 162.87 o -4 2 2 418.88 375.07 19.91 o -2 2 2 13551.68 14172.56 188.46 o 0 2 2 9148.84 9631.18 139.04 o 2 2 2 685.78 618.36 21.13 o 4 2 2 2848.21 2699.86 64.26 o 6 2 2 11113.22 11277.12 180.94 o 8 2 2 2070.20 2230.09 49.98 o 10 2 2 4979.30 5022.92 106.98 o 12 2 2 1228.28 1068.23 64.17 o 14 2 2 3129.61 3147.85 134.00 o 16 2 2 1150.59 1130.39 85.76 o -15 3 2 94.96 100.21 33.79 o -13 3 2 1065.99 1204.62 75.06 o -11 3 2 1985.51 2110.46 98.10 o -9 3 2 148.53 134.94 18.77 o -7 3 2 12.42 27.15 7.71 o -5 3 2 2535.22 2429.81 84.16 o -3 3 2 603.10 591.93 29.69 o -1 3 2 14149.22 14746.05 211.24 o 1 3 2 3454.36 3600.95 77.83 o 3 3 2 4754.94 5053.55 91.97 o 5 3 2 4658.28 4856.13 78.52 o 7 3 2 1639.81 1510.49 60.77 o 9 3 2 1362.47 1269.61 47.80 o 11 3 2 574.50 577.95 60.28 o 13 3 2 3153.79 3099.77 154.57 o 15 3 2 1125.71 1097.71 88.52 o -14 4 2 371.13 389.54 53.97 o -12 4 2 369.81 372.62 51.21 o -10 4 2 522.51 482.85 43.72 o -8 4 2 8055.58 8023.57 151.05 o -6 4 2 3955.78 4070.73 92.08 o -4 4 2 1525.37 1405.39 58.54 o -2 4 2 4316.24 4209.74 103.90 o 0 4 2 6982.41 7070.73 165.49 o 2 4 2 55.86 23.99 9.35 o 4 4 2 1145.73 1196.74 47.55 o 6 4 2 927.99 845.72 42.30 o 8 4 2 2441.64 2353.15 84.39 o 10 4 2 126.78 74.29 24.81 o 12 4 2 694.47 664.63 67.59 o 14 4 2 457.87 633.06 90.40 o -13 5 2 337.45 387.13 48.98 o -11 5 2 256.59 310.45 49.66 o -9 5 2 807.57 848.84 78.52 o -7 5 2 2134.32 2160.51 109.16 o -5 5 2 3316.03 3130.21 130.97 o -3 5 2 1698.75 1654.32 67.86 o -1 5 2 2945.16 2893.41 84.09 o 1 5 2 9061.29 8742.02 163.77 o 3 5 2 693.40 674.60 39.05 o 5 5 2 869.18 761.66 51.66 o 7 5 2 231.84 190.31 35.56 o 9 5 2 927.61 991.85 86.88 o 11 5 2 361.28 433.90 57.46 o 13 5 2 640.32 724.06 83.05 o -10 6 2 572.61 676.57 84.82 o -8 6 2 252.56 284.23 43.27 o -6 6 2 266.17 251.16 32.96 o -4 6 2 338.90 303.90 37.95 o -2 6 2 212.37 214.42 27.73 o 0 6 2 243.00 258.30 27.20 o 2 6 2 249.26 255.22 31.26 o 4 6 2 1002.40 909.85 76.53 o 6 6 2 322.53 326.50 45.28 o 8 6 2 592.07 584.00 67.42 o 10 6 2 834.96 872.19 86.81 o -7 7 2 712.06 741.54 79.81 o -5 7 2 14.64 35.90 23.11 o -3 7 2 352.43 381.92 45.29 o -1 7 2 1079.99 1146.79 106.65 o 1 7 2 1380.87 1486.82 110.48 o 3 7 2 380.67 446.24 56.85 o 5 7 2 136.86 204.60 47.85 o 7 7 2 76.73 76.73 28.58 o -17 1 3 56.42 48.94 30.05 o -15 1 3 569.25 668.90 48.12 o -13 1 3 3118.85 3078.30 88.71 o -11 1 3 1720.99 1807.00 48.56 o -9 1 3 4388.44 4421.11 87.15 o -7 1 3 28949.17 30924.72 331.63 o -5 1 3 1045.07 896.67 25.22 o -3 1 3 17367.09 20199.89 239.59 o -1 1 3 9017.36 9056.72 107.58 o 1 1 3 41061.31 44512.93 488.03 o 3 1 3 58.55 94.59 9.03 o 5 1 3 24251.99 26227.03 296.99 o 7 1 3 29388.57 31766.46 340.64 o 9 1 3 3181.47 3320.43 64.09 o 11 1 3 1067.52 1000.42 38.89 o 13 1 3 1834.20 2022.47 58.24 o 15 1 3 902.31 869.42 66.86 o 17 1 3 361.67 419.73 46.36 o -16 2 3 1.51 17.05 16.41 o -14 2 3 186.29 179.90 22.37 o -12 2 3 215.46 241.82 27.25 o -10 2 3 1284.35 1238.16 55.67 o -8 2 3 4.09 4.80 4.95 o -6 2 3 1639.43 1633.13 36.67 o -4 2 3 208.73 219.61 13.71 o -2 2 3 1136.97 959.81 30.33 o 0 2 3 13455.26 14483.32 193.92 o 2 2 3 1383.19 1305.70 29.77 o 4 2 3 4337.74 4469.52 69.74 o 6 2 3 3703.14 3632.59 62.45 o 8 2 3 3994.64 4199.98 74.61 o 10 2 3 978.02 1037.89 45.81 o 12 2 3 831.12 766.22 44.90 o 14 2 3 5.48 9.87 14.57 o 16 2 3 1.86 11.65 21.35 o -15 3 3 429.76 588.72 63.77 o -13 3 3 2696.32 2598.96 105.81 o -11 3 3 3952.92 4103.66 105.58 o -9 3 3 4208.81 4328.14 100.65 o -7 3 3 2089.97 1964.16 88.60 o -5 3 3 8510.73 8623.64 144.71 o -3 3 3 3923.23 4139.10 81.64 o -1 3 3 1921.17 1490.54 45.51 o 1 3 3 2440.51 2454.96 61.25 o 3 3 3 24995.03 26133.66 312.35 o 5 3 3 4450.49 4446.56 94.28 o 7 3 3 4537.38 4522.70 78.77 o 9 3 3 1573.05 1401.60 50.67 o 11 3 3 493.14 492.95 42.81 o 13 3 3 2184.16 2045.37 114.88 o 15 3 3 438.24 487.53 53.76 o -14 4 3 1647.78 1736.19 145.37 o -12 4 3 4553.30 4795.21 198.06 o -10 4 3 324.88 289.05 34.65 o -8 4 3 915.46 784.85 43.52 o -6 4 3 731.68 855.55 44.19 o -4 4 3 111.95 90.50 16.19 o -2 4 3 475.14 389.88 28.84 o 0 4 3 4968.10 4753.20 112.47 o 2 4 3 4837.81 4845.73 94.70 o 4 4 3 76.53 45.14 9.26 o 6 4 3 2494.82 2387.71 84.80 o 8 4 3 511.12 486.55 45.38 o 10 4 3 147.33 155.53 31.88 o 12 4 3 310.07 330.21 48.73 o 14 4 3 592.62 645.87 71.19 o -13 5 3 14.44 -15.61 26.89 o -11 5 3 703.67 662.48 70.26 o -9 5 3 1043.11 947.46 63.11 o -7 5 3 1372.50 1319.17 94.45 o -5 5 3 430.82 421.90 35.41 o -3 5 3 1644.17 1654.71 69.21 o -1 5 3 65.38 64.18 12.89 o 1 5 3 45.23 42.30 12.25 o 3 5 3 15.16 31.53 10.52 o 5 5 3 6496.25 6453.23 223.29 o 7 5 3 636.92 543.74 59.24 o 9 5 3 197.75 209.44 38.97 o 11 5 3 1041.09 1195.67 98.96 o 13 5 3 20.69 25.87 27.36 o -10 6 3 885.65 1011.54 131.18 o -8 6 3 305.42 246.97 44.51 o -6 6 3 2211.82 2303.79 97.16 o -4 6 3 691.45 716.53 60.60 o -2 6 3 778.21 819.94 61.98 o 0 6 3 3646.86 3639.46 110.15 o 2 6 3 296.42 301.69 30.02 o 4 6 3 1677.89 1607.45 99.74 o 6 6 3 3523.32 3506.46 145.94 o 8 6 3 2092.86 2051.16 127.55 o 10 6 3 46.43 -12.68 29.09 o -7 7 3 56.37 41.68 38.95 o -5 7 3 15.74 24.80 23.12 o -3 7 3 687.78 798.99 68.43 o -1 7 3 764.19 870.00 68.97 o 1 7 3 85.70 85.33 44.71 o 3 7 3 208.96 217.74 53.30 o 5 7 3 276.59 217.48 59.26 o 7 7 3 245.31 203.49 32.75 o -16 0 4 200.37 206.70 50.78 o -14 0 4 2553.95 2394.67 124.63 o -12 0 4 167.27 166.58 23.62 o -10 0 4 5926.76 5991.09 137.16 o -8 0 4 30250.84 32579.98 527.76 o -6 0 4 26312.16 27151.49 473.40 o -4 0 4 13540.77 15447.23 277.13 o -2 0 4 23983.19 26503.27 437.79 o 0 0 4 7942.68 8195.14 124.31 o 2 0 4 834.38 776.58 22.71 o 4 0 4 20687.31 21547.07 320.50 o 6 0 4 5666.71 5883.59 116.37 o 8 0 4 13573.66 14482.72 249.80 o 10 0 4 2638.88 2596.79 81.24 o 12 0 4 7232.99 7646.35 174.05 o 14 0 4 2679.61 2690.76 97.27 o 16 0 4 978.77 1129.79 84.75 o -17 1 4 39.36 49.34 30.10 o -15 1 4 67.17 50.20 22.09 o -13 1 4 638.74 618.75 43.49 o -11 1 4 700.37 645.35 29.19 o -9 1 4 263.84 274.56 19.25 o -7 1 4 19973.98 21185.31 285.72 o -5 1 4 679.56 697.83 19.82 o -3 1 4 11628.45 13432.81 191.18 o -1 1 4 4256.54 4381.82 63.05 o 1 1 4 530.11 497.29 10.10 o 3 1 4 15371.40 16113.03 171.54 o 5 1 4 282.36 309.23 15.40 o 7 1 4 268.20 289.75 17.77 o 9 1 4 1473.66 1612.06 42.95 o 11 1 4 251.37 265.76 20.70 o 13 1 4 62.82 93.70 13.99 o 15 1 4 318.71 347.27 34.98 o 17 1 4 75.46 92.51 20.96 o -16 2 4 543.48 586.81 62.38 o -14 2 4 988.25 1081.87 63.31 o -12 2 4 1413.56 1541.43 78.01 o -10 2 4 306.06 295.60 28.36 o -8 2 4 4065.91 3822.79 68.83 o -6 2 4 2544.17 2202.77 43.48 o -4 2 4 4667.03 4669.64 102.01 o -2 2 4 1012.12 937.78 38.86 o 0 2 4 34867.75 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