#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237354.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_2237354_Fobs loop_ _publ_author_name 'Wang, Liang' _publ_section_title ; Bis[\m-4-(4-carboxyphenoxy)phthalato]bis[triaquacobalt(II)] ; _journal_coeditor_code LH5557 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m101 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.749 _cell_angle_gamma 90.000 _cell_length_a 14.4515 _cell_length_b 9.5579 _cell_length_c 11.4041 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lh5557Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qq in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.05 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 5323.19 4928.33 89.33 o 4 0 0 1435.90 1380.65 107.87 o 5 0 0 72.61 146.16 58.00 o 6 0 0 5873.55 5547.43 130.36 o 7 0 0 2053.82 1905.33 96.38 o 8 0 0 861.77 955.04 84.25 o 9 0 0 338.36 453.23 77.70 o 10 0 0 2097.98 2190.10 129.56 o 11 0 0 42.50 50.35 76.31 o 12 0 0 368.72 336.69 96.96 o 13 0 0 183.04 139.77 186.18 o 14 0 0 206.46 71.31 141.27 o 15 0 0 125.41 207.62 159.32 o 16 0 0 30.33 0.00 141.27 o 17 0 0 92.20 152.10 182.79 o 1 1 0 213.18 314.58 39.72 o 2 1 0 0.96 2.81 15.25 o 3 1 0 2117.17 1837.92 102.46 o 4 1 0 3046.84 2733.19 58.75 o 5 1 0 1563.54 1342.56 73.66 o 6 1 0 755.43 787.54 71.58 o 7 1 0 1862.97 2023.57 67.61 o 8 1 0 319.62 299.08 44.84 o 9 1 0 2252.33 2260.18 84.93 o 10 1 0 1694.14 1946.87 111.14 o 11 1 0 2264.88 2419.63 103.84 o 12 1 0 2280.34 2601.54 131.66 o 13 1 0 25.04 41.65 71.61 o 14 1 0 74.65 69.21 93.55 o 15 1 0 18.22 0.00 106.89 o 16 1 0 560.78 358.37 184.60 o 17 1 0 402.36 300.59 190.01 o 0 2 0 1301.49 985.28 61.38 o 1 2 0 142.34 148.80 32.57 o 2 2 0 7182.72 7094.49 80.87 o 3 2 0 1096.71 1080.13 61.08 o 4 2 0 762.52 636.37 37.55 o 5 2 0 2671.90 2556.40 57.07 o 6 2 0 5495.43 5373.45 89.25 o 7 2 0 21.64 65.26 31.32 o 8 2 0 2356.10 2544.79 78.51 o 9 2 0 765.69 828.87 89.38 o 10 2 0 777.91 767.46 83.06 o 11 2 0 874.74 1013.10 94.14 o 12 2 0 607.77 785.73 90.24 o 13 2 0 4.53 0.00 85.66 o 14 2 0 662.21 657.51 130.37 o 15 2 0 301.11 390.24 123.93 o 16 2 0 71.89 0.00 123.89 o 17 2 0 118.43 0.00 174.67 o 1 3 0 352.00 420.02 30.98 o 2 3 0 8618.73 9235.34 85.76 o 3 3 0 5219.87 5420.01 104.63 o 4 3 0 286.44 447.11 48.22 o 5 3 0 431.05 432.06 52.53 o 6 3 0 56.12 51.69 36.73 o 7 3 0 1243.86 1258.77 51.59 o 8 3 0 16.82 23.92 47.10 o 9 3 0 283.85 230.93 61.88 o 10 3 0 3.30 7.59 79.20 o 11 3 0 1.85 58.70 89.67 o 12 3 0 755.06 862.29 158.87 o 13 3 0 627.94 769.21 192.50 o 14 3 0 860.94 941.22 147.13 o 15 3 0 565.14 292.93 155.04 o 16 3 0 66.37 0.00 290.21 o 17 3 0 54.55 64.89 201.75 o 0 4 0 239.95 409.16 40.56 o 1 4 0 456.94 371.75 32.72 o 2 4 0 56.99 151.60 28.08 o 3 4 0 207.37 199.57 28.39 o 4 4 0 2059.40 1972.10 84.96 o 5 4 0 8730.30 8328.14 154.23 o 6 4 0 1014.84 1027.71 96.81 o 7 4 0 204.46 141.69 71.92 o 8 4 0 125.66 177.64 82.96 o 9 4 0 91.65 96.61 87.28 o 10 4 0 23.67 43.46 86.97 o 11 4 0 5.36 0.00 81.92 o 12 4 0 0.46 73.56 93.34 o 13 4 0 199.40 348.11 202.20 o 14 4 0 528.48 581.92 141.31 o 15 4 0 5.03 0.00 103.00 o 16 4 0 221.61 262.29 134.82 o 1 5 0 36.48 17.18 24.12 o 2 5 0 155.15 176.96 33.67 o 3 5 0 41.51 36.48 29.08 o 4 5 0 3321.70 3313.12 94.98 o 5 5 0 1586.06 1544.74 89.51 o 6 5 0 200.98 295.91 92.94 o 7 5 0 2166.65 2418.90 116.84 o 8 5 0 20.93 0.00 135.63 o 9 5 0 322.32 134.83 99.52 o 10 5 0 1996.70 1969.44 196.56 o 11 5 0 3757.82 3555.80 200.18 o 12 5 0 1552.74 1696.95 227.70 o 13 5 0 899.09 1154.44 256.59 o 14 5 0 1494.67 1641.17 237.63 o 15 5 0 699.57 610.00 151.27 o 16 5 0 233.09 208.48 250.27 o 0 6 0 1485.25 1391.81 76.00 o 1 6 0 5324.71 5236.30 191.59 o 2 6 0 1399.23 1387.39 61.62 o 3 6 0 438.07 320.89 52.16 o 4 6 0 108.28 165.20 63.00 o 5 6 0 1154.33 1298.67 108.14 o 6 6 0 295.11 356.01 62.53 o 7 6 0 2122.15 2129.25 99.80 o 8 6 0 4.66 0.00 60.12 o 9 6 0 148.13 196.49 135.18 o 10 6 0 64.29 96.96 141.27 o 11 6 0 1.11 0.00 87.30 o 12 6 0 7.24 175.20 110.26 o 13 6 0 19.96 110.29 110.70 o 14 6 0 109.33 42.90 187.31 o 15 6 0 14.07 0.00 113.66 o 1 7 0 65.44 87.10 43.40 o 2 7 0 1518.67 1668.78 164.56 o 3 7 0 3084.07 3096.53 107.37 o 4 7 0 533.80 531.66 67.46 o 5 7 0 2120.38 2088.69 102.05 o 6 7 0 1.07 0.00 55.86 o 7 7 0 104.54 152.81 61.59 o 8 7 0 43.64 15.23 56.98 o 9 7 0 628.49 892.16 116.20 o 10 7 0 345.96 409.57 106.75 o 11 7 0 472.68 442.32 94.56 o 12 7 0 422.77 566.04 99.95 o 13 7 0 55.21 132.95 118.99 o 14 7 0 59.47 0.00 115.09 o 0 8 0 248.31 184.60 118.70 o 1 8 0 200.02 127.03 65.12 o 2 8 0 249.44 322.72 75.38 o 3 8 0 66.99 43.53 61.48 o 4 8 0 11.22 68.61 56.02 o 5 8 0 75.37 69.23 55.84 o 6 8 0 0.32 90.80 59.81 o 7 8 0 246.37 253.81 74.20 o 8 8 0 154.87 37.27 63.24 o 9 8 0 3.51 0.00 73.75 o 10 8 0 35.68 44.21 175.21 o 11 8 0 98.37 0.00 80.40 o 12 8 0 60.71 179.13 92.89 o 13 8 0 1.88 0.00 125.10 o 1 9 0 15.41 58.49 75.31 o 2 9 0 5.57 5.42 58.64 o 3 9 0 147.23 138.78 68.89 o 4 9 0 22.81 10.53 63.06 o 5 9 0 1.79 9.17 69.82 o 6 9 0 851.44 761.24 101.03 o 7 9 0 74.42 47.54 67.59 o 8 9 0 564.66 467.12 84.48 o 9 9 0 118.78 128.22 87.58 o 10 9 0 247.62 158.73 90.16 o 11 9 0 4.80 15.53 88.53 o 0 10 0 1488.03 1282.26 193.17 o 1 10 0 1308.31 1165.79 134.68 o 2 10 0 763.57 526.61 109.62 o 3 10 0 885.18 821.27 122.61 o 4 10 0 1129.10 979.39 128.82 o 5 10 0 476.97 548.48 94.50 o 6 10 0 13.58 36.00 74.37 o 7 10 0 306.87 292.29 91.10 o 8 10 0 327.52 207.39 85.49 o 9 10 0 47.16 25.66 165.19 o 1 11 0 18.72 0.00 83.08 o 2 11 0 0.29 56.64 88.54 o 3 11 0 87.99 79.32 120.06 o 4 11 0 113.74 44.73 91.36 o 5 11 0 37.10 0.00 144.88 o 6 11 0 117.37 137.28 88.34 o -17 1 1 31.08 0.00 162.03 o -16 1 1 24.31 2.26 161.13 o -15 1 1 149.60 139.33 148.22 o -14 1 1 1.43 0.00 71.69 o -13 1 1 943.60 852.30 100.91 o -12 1 1 177.46 98.04 75.19 o -11 1 1 10.07 37.97 54.12 o -10 1 1 631.01 696.31 66.27 o -9 1 1 2460.82 2394.57 86.33 o -8 1 1 6201.90 5908.63 111.88 o -7 1 1 3849.78 3805.82 123.22 o -6 1 1 198.53 61.10 39.49 o -5 1 1 4017.92 3645.97 71.51 o -4 1 1 123.66 101.32 35.44 o -3 1 1 2980.39 2809.22 68.26 o -2 1 1 1032.73 1072.27 41.15 o -1 1 1 2736.03 1420.69 1519.44 o 0 1 1 2774.73 1555.97 1394.64 o 1 1 1 6367.31 6510.87 295.85 o 2 1 1 6943.25 6856.92 70.65 o 3 1 1 1178.98 1091.90 48.26 o 4 1 1 1562.20 1589.49 70.54 o 5 1 1 752.24 736.45 45.34 o 6 1 1 471.11 495.96 41.63 o 7 1 1 1221.62 1399.34 108.08 o 8 1 1 575.14 579.88 51.96 o 9 1 1 229.16 238.78 47.89 o 10 1 1 764.92 819.47 83.60 o 11 1 1 2207.16 2358.80 100.72 o 12 1 1 604.84 645.23 90.07 o 13 1 1 275.86 375.07 88.50 o 14 1 1 77.12 36.79 111.97 o 15 1 1 63.44 0.00 126.60 o 16 1 1 72.43 147.14 172.86 o 17 1 1 162.79 0.00 156.16 o -17 2 1 226.92 0.00 167.00 o -16 2 1 348.44 476.76 133.95 o -15 2 1 390.17 513.68 134.71 o -14 2 1 1453.23 1277.15 150.96 o -13 2 1 8.18 0.00 90.50 o -12 2 1 69.08 157.12 93.82 o -11 2 1 881.92 1072.80 135.10 o -10 2 1 1043.37 1012.78 70.53 o -9 2 1 1765.25 1613.38 74.95 o -8 2 1 1419.61 1491.45 66.67 o -7 2 1 246.21 214.04 38.62 o -6 2 1 6080.64 6126.36 93.56 o -5 2 1 2561.60 2404.70 141.82 o -4 2 1 1744.69 1744.25 52.29 o -3 2 1 221.55 173.62 28.53 o -2 2 1 144.81 127.68 35.39 o -1 2 1 9078.91 9428.72 173.70 o 0 2 1 39619.46 42571.28 1449.94 o 1 2 1 2371.28 2501.69 154.66 o 2 2 1 10837.78 10817.88 204.33 o 3 2 1 3659.24 3598.56 110.43 o 4 2 1 13220.31 12112.76 305.98 o 5 2 1 4016.72 3580.29 68.93 o 6 2 1 4213.29 3648.13 118.89 o 7 2 1 4870.30 4602.50 123.44 o 8 2 1 2041.51 1954.20 98.43 o 9 2 1 1445.12 1322.41 95.89 o 10 2 1 116.71 124.16 78.08 o 11 2 1 29.93 16.31 56.58 o 12 2 1 1266.67 1254.39 147.57 o 13 2 1 133.17 149.70 76.67 o 14 2 1 225.25 139.70 282.31 o 15 2 1 76.35 160.41 113.77 o 16 2 1 0.19 0.00 146.69 o 17 2 1 65.32 245.98 190.47 o -17 3 1 156.55 0.00 115.07 o -16 3 1 341.40 206.81 121.26 o -15 3 1 125.52 62.69 113.42 o -14 3 1 223.05 333.38 122.55 o -13 3 1 18.01 145.21 98.22 o -12 3 1 1150.91 1024.53 199.94 o -11 3 1 1347.23 1313.40 189.79 o -10 3 1 1516.58 1754.29 141.97 o -9 3 1 966.21 1032.01 82.26 o -8 3 1 1312.12 1162.90 76.02 o -7 3 1 6181.22 6346.60 99.11 o -6 3 1 1752.06 1596.16 57.46 o -5 3 1 13431.71 13040.85 126.93 o -4 3 1 19355.29 18998.72 165.14 o -3 3 1 9683.63 9854.51 155.27 o -2 3 1 2664.40 2847.84 56.58 o -1 3 1 5146.39 5833.14 73.58 o 0 3 1 738.62 766.61 74.27 o 1 3 1 539.12 568.60 34.27 o 2 3 1 7694.07 7801.00 184.10 o 3 3 1 7141.35 6907.12 118.26 o 4 3 1 1540.73 1377.78 50.55 o 5 3 1 11.35 26.32 38.65 o 6 3 1 199.18 132.81 38.50 o 7 3 1 258.82 276.95 51.10 o 8 3 1 51.13 20.04 47.33 o 9 3 1 488.28 578.38 72.77 o 10 3 1 164.05 238.86 67.90 o 11 3 1 1381.89 1472.64 284.80 o 12 3 1 359.99 502.50 117.57 o 13 3 1 183.95 288.10 110.33 o 14 3 1 1248.79 1325.80 159.50 o 15 3 1 686.67 850.94 156.90 o 16 3 1 1366.91 1747.57 254.33 o 17 3 1 369.18 330.83 206.26 o -16 4 1 123.48 126.14 125.07 o -15 4 1 215.55 254.05 122.09 o -14 4 1 577.77 592.09 134.46 o -13 4 1 23.41 93.22 107.51 o -12 4 1 79.68 223.90 133.15 o -11 4 1 0.84 46.20 130.89 o -10 4 1 20.72 32.68 94.46 o -9 4 1 260.56 156.30 113.06 o -8 4 1 685.48 549.19 97.31 o -7 4 1 0.00 8.34 63.43 o -6 4 1 111.02 206.53 45.54 o -5 4 1 60.49 43.57 26.62 o -4 4 1 2232.03 2268.54 58.28 o -3 4 1 1506.96 1554.63 55.94 o -2 4 1 155.72 142.50 28.29 o -1 4 1 49.05 75.01 27.79 o 0 4 1 1238.48 1333.80 45.25 o 1 4 1 484.00 447.75 42.02 o 2 4 1 66.63 36.02 26.94 o 3 4 1 390.34 358.07 48.72 o 4 4 1 816.46 790.51 63.85 o 5 4 1 6782.47 6437.85 172.42 o 6 4 1 9149.14 8417.32 164.85 o 7 4 1 3438.27 3152.60 327.45 o 8 4 1 270.06 219.70 131.57 o 9 4 1 280.05 74.45 90.14 o 10 4 1 8.96 0.00 89.35 o 11 4 1 165.80 171.88 98.98 o 12 4 1 1212.73 1215.86 153.00 o 13 4 1 841.64 848.52 139.94 o 14 4 1 2.73 13.77 130.66 o 15 4 1 38.84 0.00 109.79 o 16 4 1 0.47 31.86 118.78 o -16 5 1 19.97 0.00 256.81 o -15 5 1 65.03 40.79 110.34 o -14 5 1 453.73 504.62 136.24 o -13 5 1 244.66 253.95 167.00 o -12 5 1 251.56 71.25 96.77 o -11 5 1 172.78 142.10 152.55 o -10 5 1 164.82 190.74 99.22 o -9 5 1 27.64 0.00 88.29 o -8 5 1 38.09 53.34 80.90 o -7 5 1 14.99 6.20 45.98 o -6 5 1 611.71 700.60 63.42 o -5 5 1 400.47 449.03 52.94 o -4 5 1 49.24 81.14 32.30 o -3 5 1 289.34 380.09 39.16 o -2 5 1 0.38 27.66 29.34 o -1 5 1 59.11 0.32 22.47 o 0 5 1 1925.77 2183.34 73.77 o 1 5 1 1965.17 2043.82 53.06 o 2 5 1 798.20 971.04 62.17 o 3 5 1 105.73 132.63 56.68 o 4 5 1 102.02 54.86 39.01 o 5 5 1 940.39 1035.70 87.26 o 6 5 1 520.09 453.30 70.62 o 7 5 1 16.69 169.33 87.01 o 8 5 1 89.10 201.76 154.81 o 9 5 1 13.37 0.00 90.53 o 10 5 1 204.79 369.99 113.51 o 11 5 1 104.19 192.64 102.28 o 12 5 1 0.42 225.48 108.74 o 13 5 1 0.88 22.98 111.48 o 14 5 1 29.85 81.66 113.59 o 15 5 1 307.32 380.67 129.60 o 16 5 1 10.12 0.00 126.75 o -15 6 1 210.34 248.64 132.63 o -14 6 1 90.95 5.49 110.07 o -13 6 1 192.71 74.83 108.78 o -12 6 1 21.64 103.95 104.71 o -11 6 1 102.47 92.00 113.29 o -10 6 1 3.54 59.10 61.87 o -9 6 1 0.19 5.08 61.49 o -8 6 1 29.66 55.17 56.62 o -7 6 1 214.51 145.41 58.39 o -6 6 1 181.56 141.59 64.43 o -5 6 1 25.30 0.00 46.20 o -4 6 1 4.37 50.86 43.98 o -3 6 1 284.24 292.85 43.53 o -2 6 1 362.15 393.41 44.99 o -1 6 1 1612.17 1694.32 72.60 o 0 6 1 181.28 186.90 51.06 o 1 6 1 627.32 678.04 41.95 o 2 6 1 6.92 0.00 33.67 o 3 6 1 213.45 182.03 49.37 o 4 6 1 301.32 409.59 57.18 o 5 6 1 1560.47 1504.44 84.64 o 6 6 1 29.34 20.95 48.74 o 7 6 1 122.86 160.44 109.22 o 8 6 1 1313.96 1306.29 143.73 o 9 6 1 401.44 511.41 117.44 o 10 6 1 278.16 265.63 173.09 o 11 6 1 296.24 327.42 116.41 o 12 6 1 102.99 147.02 111.07 o 13 6 1 63.45 18.88 109.57 o 14 6 1 34.11 250.22 123.66 o 15 6 1 27.00 75.44 124.47 o -14 7 1 64.14 120.90 163.16 o -13 7 1 83.12 0.00 99.41 o -12 7 1 525.71 698.04 144.34 o -11 7 1 622.07 579.49 97.81 o -10 7 1 515.76 641.30 97.81 o -9 7 1 485.97 465.75 90.02 o -8 7 1 792.92 846.37 83.56 o -7 7 1 1359.49 1371.04 104.91 o -6 7 1 687.06 731.78 122.02 o -5 7 1 146.96 139.24 61.43 o -4 7 1 463.39 513.42 65.64 o -3 7 1 722.11 700.66 68.33 o -2 7 1 303.59 421.96 58.30 o -1 7 1 413.06 385.92 66.06 o 0 7 1 874.89 1024.90 72.14 o 1 7 1 1946.64 1915.24 160.68 o 2 7 1 736.16 808.16 68.95 o 3 7 1 1026.12 1128.84 88.60 o 4 7 1 54.01 132.77 55.86 o 5 7 1 6.37 0.00 52.11 o 6 7 1 517.22 441.40 72.81 o 7 7 1 16.71 0.00 55.91 o 8 7 1 360.95 348.37 85.25 o 9 7 1 414.74 503.64 106.90 o 10 7 1 563.23 538.93 125.63 o 11 7 1 155.92 200.26 115.70 o 12 7 1 301.21 231.61 122.15 o 13 7 1 144.69 86.30 112.33 o 14 7 1 142.79 90.38 118.96 o -13 8 1 183.66 0.00 119.90 o -12 8 1 189.67 0.00 113.70 o -11 8 1 169.20 176.93 124.78 o -10 8 1 176.18 213.90 92.51 o -9 8 1 191.50 138.05 72.10 o -8 8 1 0.74 0.00 59.85 o -7 8 1 1.83 0.00 57.52 o -6 8 1 107.27 50.08 59.21 o -5 8 1 1307.54 1475.83 106.63 o -4 8 1 85.01 103.47 55.76 o -3 8 1 179.22 254.94 76.29 o -2 8 1 320.20 429.54 97.31 o -1 8 1 652.36 701.75 88.38 o 0 8 1 1094.06 1036.14 92.32 o 1 8 1 3463.49 3320.21 634.59 o 2 8 1 1479.23 1325.63 142.67 o 3 8 1 1416.59 1368.04 106.55 o 4 8 1 1304.15 1044.82 102.36 o 5 8 1 1857.08 1798.98 102.24 o 6 8 1 436.44 515.14 75.69 o 7 8 1 2759.88 2780.63 150.16 o 8 8 1 716.23 858.17 109.89 o 9 8 1 555.43 455.38 167.45 o 10 8 1 155.58 215.09 87.75 o 11 8 1 510.61 666.75 108.86 o 12 8 1 46.41 126.66 90.09 o -11 9 1 74.70 63.60 122.24 o -10 9 1 129.22 131.49 90.79 o -9 9 1 1355.48 1064.10 153.70 o -8 9 1 460.29 451.72 115.05 o -7 9 1 515.24 675.64 88.71 o -6 9 1 729.24 815.15 124.79 o -5 9 1 1814.82 1557.94 119.03 o -4 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