#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237644.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_2237644_Fobs loop_ _publ_author_name 'Chen, Ya-Li' 'Zhang, Chun-E' 'Fei, Peng' 'Deng, Chao' 'Su, Bi-Tao' _publ_section_title ; Aquabis(4-chlorobenzoato)-\k^2^O,O';\kO-bis(pyridine-\kN)cobalt(II) ; _journal_coeditor_code HY2620 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m210 _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 109.682 _cell_angle_gamma 90.000 _cell_length_a 15.1157 _cell_length_b 5.8696 _cell_length_c 28.5419 _exptl_crystal_F_000 1115.82 _reflns_d_resolution_high 0.8405 _cod_data_source_file hy2620Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.25 _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 2 0 0 4712.61 4930.27 93.06 o 3 0 0 1189.53 1223.30 16.27 o 4 0 0 66.54 143.17 12.29 o 5 0 0 873.12 893.63 15.38 o 6 0 0 10361.26 9563.14 126.84 o 7 0 0 1262.79 1240.73 20.37 o 8 0 0 2966.93 2846.36 38.51 o 9 0 0 915.73 913.96 19.42 o 10 0 0 1268.17 1301.19 24.41 o 11 0 0 1246.63 1197.87 32.53 o 12 0 0 47.89 68.79 24.28 o 13 0 0 476.99 564.44 42.48 o 14 0 0 551.09 610.97 44.51 o 15 0 0 2013.87 1857.20 76.88 o 16 0 0 139.87 74.85 32.37 o 1 1 0 21502.41 21198.06 630.45 o 2 1 0 11192.26 11459.08 224.26 o 3 1 0 1221.30 1237.54 16.42 o 4 1 0 5469.67 5505.48 48.41 o 5 1 0 1636.53 1630.78 18.62 o 6 1 0 1048.70 924.30 11.19 o 7 1 0 61.05 43.64 4.70 o 8 1 0 5479.69 5405.55 45.74 o 9 1 0 355.37 356.34 11.21 o 10 1 0 1284.79 1310.04 23.78 o 11 1 0 163.45 187.13 12.49 o 12 1 0 298.62 335.10 14.84 o 13 1 0 762.67 769.48 25.30 o 14 1 0 273.57 339.89 28.32 o 15 1 0 13.75 10.58 18.43 o 16 1 0 623.32 679.92 36.46 o 0 2 0 442.31 477.41 12.39 o 1 2 0 963.45 936.94 12.70 o 2 2 0 280.68 321.69 7.69 o 3 2 0 329.95 352.52 6.64 o 4 2 0 331.54 373.49 6.50 o 5 2 0 1123.36 1158.55 16.18 o 6 2 0 182.17 233.17 7.61 o 7 2 0 5609.32 5681.94 54.17 o 8 2 0 778.53 836.34 18.40 o 9 2 0 2.10 8.71 6.52 o 10 2 0 427.50 416.47 15.31 o 11 2 0 15.26 30.35 9.18 o 12 2 0 3.84 7.27 8.76 o 13 2 0 1.39 19.06 9.32 o 14 2 0 22.49 20.39 10.59 o 15 2 0 13.23 6.24 16.25 o 16 2 0 4.10 -16.18 36.42 o 1 3 0 1257.13 1220.72 17.96 o 2 3 0 10452.47 10955.68 85.55 o 3 3 0 1581.83 1652.67 19.00 o 4 3 0 382.40 320.17 9.90 o 5 3 0 1035.90 1021.05 16.57 o 6 3 0 4.43 6.93 6.52 o 7 3 0 865.73 794.65 19.18 o 8 3 0 1281.28 1277.71 25.23 o 9 3 0 595.43 557.87 17.39 o 10 3 0 1321.48 1354.00 27.50 o 11 3 0 517.45 506.86 23.05 o 12 3 0 579.22 659.81 20.90 o 13 3 0 893.39 777.97 23.37 o 14 3 0 25.91 60.98 12.91 o 15 3 0 232.27 245.24 23.36 o 0 4 0 7390.74 7708.77 113.18 o 1 4 0 167.23 200.35 10.41 o 2 4 0 3104.10 3073.93 32.37 o 3 4 0 36.47 29.24 6.18 o 4 4 0 1264.36 1248.79 20.80 o 5 4 0 88.22 134.66 11.80 o 6 4 0 1245.27 1264.64 30.08 o 7 4 0 270.43 318.75 15.03 o 8 4 0 2039.40 2058.53 35.88 o 9 4 0 699.25 713.92 21.44 o 10 4 0 9.29 13.35 10.51 o 11 4 0 952.49 935.59 25.50 o 12 4 0 36.30 48.96 11.97 o 13 4 0 254.61 279.39 19.09 o 1 5 0 1058.90 1108.06 21.11 o 2 5 0 76.53 77.32 9.51 o 3 5 0 2344.16 2292.88 43.12 o 4 5 0 67.39 83.25 11.80 o 5 5 0 3139.62 3097.44 46.96 o 6 5 0 101.25 149.01 20.44 o 7 5 0 738.56 771.80 23.51 o 8 5 0 140.37 221.20 16.37 o 9 5 0 118.54 153.60 14.85 o 10 5 0 744.63 701.32 23.47 o 11 5 0 132.85 150.53 19.05 o 0 6 0 890.46 801.72 32.81 o 1 6 0 1.28 5.58 11.25 o 2 6 0 159.12 213.99 22.89 o 3 6 0 92.31 119.57 15.93 o 4 6 0 149.67 183.06 18.62 o 5 6 0 151.17 170.61 15.65 o 6 6 0 39.75 53.74 13.28 o 7 6 0 86.02 115.37 14.79 o 8 6 0 212.19 221.48 21.69 o -16 1 1 579.32 615.95 34.24 o -15 1 1 0.54 12.14 22.25 o -14 1 1 464.28 489.79 29.30 o -13 1 1 62.77 79.50 13.01 o -12 1 1 1384.81 1482.85 27.24 o -11 1 1 522.73 517.30 15.95 o -10 1 1 2760.88 2792.03 37.71 o -9 1 1 388.39 409.31 10.75 o -8 1 1 4760.55 4605.47 39.80 o -7 1 1 70.20 87.22 4.71 o -6 1 1 1195.76 1156.37 13.41 o -5 1 1 901.75 972.93 10.94 o -4 1 1 8934.62 8951.81 74.85 o -3 1 1 9212.92 9279.69 76.47 o -2 1 1 17079.40 17305.58 244.58 o -1 1 1 10472.95 10350.76 95.09 o 0 1 1 6.82 22.44 2.56 o 1 1 1 2156.56 2185.75 23.23 o 2 1 1 75.80 69.04 4.96 o 3 1 1 107.76 113.75 8.18 o 4 1 1 79.31 73.38 7.43 o 5 1 1 4604.73 4822.73 49.94 o 6 1 1 115.23 153.04 8.91 o 7 1 1 1789.75 1837.00 18.92 o 8 1 1 2652.05 2662.06 28.85 o 9 1 1 4039.07 3993.46 47.88 o 10 1 1 224.25 236.17 11.82 o 11 1 1 646.88 608.22 17.33 o 12 1 1 7.52 6.61 9.48 o 13 1 1 881.07 987.42 37.19 o 14 1 1 71.00 71.86 19.27 o 15 1 1 430.27 429.78 31.97 o 16 1 1 2.28 5.37 20.71 o -16 2 1 267.83 282.37 75.87 o -15 2 1 895.15 871.52 33.96 o -14 2 1 96.38 102.69 13.14 o -13 2 1 1083.98 1068.85 25.41 o -12 2 1 96.25 89.08 11.47 o -11 2 1 1977.73 1870.14 32.70 o -10 2 1 153.05 121.27 16.35 o -9 2 1 1314.23 1253.98 23.44 o -8 2 1 227.90 276.81 11.68 o -7 2 1 1312.34 1340.80 21.60 o -6 2 1 1592.71 1530.67 20.11 o -5 2 1 1180.64 1181.48 14.02 o -4 2 1 3418.66 3186.16 28.22 o -3 2 1 81.76 116.44 6.18 o -2 2 1 12481.28 12387.43 92.61 o -1 2 1 7.45 12.50 3.20 o 0 2 1 10434.06 10497.94 79.27 o 1 2 1 727.59 871.37 11.18 o 2 2 1 9014.10 9247.60 76.44 o 3 2 1 107.97 94.35 4.52 o 4 2 1 2825.58 2752.56 28.62 o 5 2 1 941.72 873.75 18.43 o 6 2 1 228.44 147.82 9.75 o 7 2 1 469.25 447.99 26.86 o 8 2 1 3016.86 3001.19 39.87 o 9 2 1 238.65 257.71 12.37 o 10 2 1 1127.99 1132.56 23.69 o 11 2 1 186.93 207.09 13.84 o 12 2 1 396.78 368.10 16.28 o 13 2 1 77.30 67.90 11.38 o 14 2 1 361.71 343.94 20.73 o 15 2 1 31.73 20.23 24.28 o 16 2 1 61.66 56.12 21.86 o -15 3 1 40.24 22.90 12.49 o -14 3 1 768.97 749.76 24.12 o -13 3 1 266.77 253.59 18.89 o -12 3 1 1449.05 1489.10 30.79 o -11 3 1 588.71 571.23 19.18 o -10 3 1 1988.25 1879.57 33.07 o -9 3 1 394.44 437.70 15.87 o -8 3 1 2123.96 1989.28 32.08 o -7 3 1 154.53 192.72 14.31 o -6 3 1 1491.41 1313.60 25.02 o -5 3 1 835.89 807.07 12.32 o -4 3 1 1214.73 1184.63 18.20 o -3 3 1 4037.05 3895.97 38.44 o -2 3 1 3730.50 3950.29 36.14 o -1 3 1 5438.14 5468.19 51.56 o 0 3 1 94.31 106.83 6.02 o 1 3 1 1727.36 1713.23 22.13 o 2 3 1 2524.69 2645.17 37.09 o 3 3 1 2535.34 2671.90 26.88 o 4 3 1 1.07 -4.75 3.68 o 5 3 1 1113.00 1058.51 16.98 o 6 3 1 0.55 -1.97 5.65 o 7 3 1 631.66 598.09 16.37 o 8 3 1 70.64 86.70 11.10 o 9 3 1 963.14 927.55 22.22 o 10 3 1 204.18 249.56 21.02 o 11 3 1 732.14 707.93 20.90 o 12 3 1 81.44 103.99 12.82 o 13 3 1 439.96 403.33 18.31 o 14 3 1 48.29 51.60 13.13 o 15 3 1 262.11 268.97 18.80 o -14 4 1 62.19 52.68 16.02 o -13 4 1 62.88 74.86 13.63 o -12 4 1 7.50 28.46 11.86 o -11 4 1 82.07 119.71 13.63 o -10 4 1 756.55 738.08 24.24 o -9 4 1 227.17 283.53 16.37 o -8 4 1 2.40 24.65 9.57 o -7 4 1 167.89 175.24 13.38 o -6 4 1 30.48 18.90 8.31 o -5 4 1 184.06 186.99 12.37 o -4 4 1 11.64 28.46 6.77 o -3 4 1 256.84 215.03 12.49 o -2 4 1 42.29 56.10 7.01 o -1 4 1 55.91 80.03 7.26 o 0 4 1 312.76 382.64 11.68 o 1 4 1 61.25 74.45 7.74 o 2 4 1 224.10 281.98 13.83 o 3 4 1 359.58 358.23 10.18 o 4 4 1 214.34 218.80 15.77 o 5 4 1 2903.60 2841.10 58.99 o 6 4 1 88.03 102.32 14.94 o 7 4 1 378.32 425.92 16.67 o 8 4 1 444.84 449.60 18.69 o 9 4 1 34.03 23.80 12.40 o 10 4 1 244.10 246.62 16.37 o 11 4 1 211.18 210.50 16.14 o 12 4 1 36.24 35.14 12.56 o 13 4 1 88.25 92.28 14.24 o -11 5 1 223.65 218.27 30.57 o -10 5 1 3.71 18.85 10.94 o -9 5 1 23.71 16.18 11.13 o -8 5 1 956.07 1027.68 27.05 o -7 5 1 6.25 13.28 10.53 o -6 5 1 1.52 24.36 10.04 o -5 5 1 683.04 706.47 21.44 o -4 5 1 251.81 307.08 16.88 o -3 5 1 11.68 25.88 10.86 o -2 5 1 131.25 117.25 9.50 o -1 5 1 2.61 7.14 9.01 o 0 5 1 455.71 435.75 14.44 o 1 5 1 28.03 26.66 7.88 o 2 5 1 240.21 230.75 21.91 o 3 5 1 6.13 10.04 9.76 o 4 5 1 12.19 28.32 10.53 o 5 5 1 83.72 154.13 14.11 o 6 5 1 165.59 204.76 15.03 o 7 5 1 498.60 436.23 18.65 o 8 5 1 788.65 748.12 23.16 o 9 5 1 413.02 414.18 19.99 o 10 5 1 116.47 130.57 14.85 o 11 5 1 11.41 13.58 11.80 o -8 6 1 0.31 13.54 14.20 o -7 6 1 794.98 746.62 29.15 o -6 6 1 377.12 397.16 20.16 o -5 6 1 274.40 305.92 23.49 o -4 6 1 927.83 966.80 26.42 o -3 6 1 865.47 788.97 39.45 o -2 6 1 20.68 24.28 15.74 o -1 6 1 703.98 645.53 21.66 o 0 6 1 254.30 310.68 15.61 o 1 6 1 620.42 552.58 33.38 o 2 6 1 919.24 891.05 34.85 o 3 6 1 219.04 239.03 39.51 o 4 6 1 1210.91 1099.40 33.04 o 5 6 1 350.85 298.43 21.72 o 6 6 1 636.45 621.05 22.74 o 7 6 1 0.43 3.47 11.28 o 8 6 1 574.86 528.40 22.19 o -17 0 2 216.43 178.03 38.44 o -16 0 2 2019.61 1988.70 80.92 o -15 0 2 4.85 -8.09 22.25 o -14 0 2 1347.89 1308.94 60.69 o -13 0 2 9428.07 9166.63 204.33 o -12 0 2 476.16 497.07 23.31 o -11 0 2 214.01 240.27 12.62 o -10 0 2 709.40 716.53 17.45 o -9 0 2 88.39 81.85 7.89 o -8 0 2 499.14 486.27 19.72 o -7 0 2 1777.30 1849.39 27.14 o -6 0 2 1129.37 1126.36 18.40 o -5 0 2 3975.50 4293.38 48.95 o -4 0 2 1538.63 1496.55 20.09 o -3 0 2 22105.60 21326.34 388.37 o -2 0 2 315.15 350.74 8.09 o 1 0 2 26477.94 26213.20 481.50 o 2 0 2 75.09 91.46 8.09 o 3 0 2 1601.20 1609.35 20.09 o 4 0 2 595.65 619.01 11.14 o 5 0 2 8345.67 8304.22 120.78 o 6 0 2 1561.04 1679.85 24.17 o 7 0 2 10580.05 10237.68 111.37 o 8 0 2 1463.16 1484.91 24.83 o 9 0 2 9808.47 10281.61 114.36 o 10 0 2 1231.22 1247.10 24.41 o 11 0 2 2864.33 2888.97 86.99 o 12 0 2 1341.82 1436.40 60.69 o 13 0 2 5620.96 5816.39 147.69 o 14 0 2 172.53 178.03 34.39 o 15 0 2 35.53 -4.05 26.30 o 16 0 2 955.66 900.28 58.67 o -17 1 2 377.52 304.13 51.59 o -16 1 2 73.69 92.43 22.75 o -15 1 2 856.28 771.06 35.76 o -14 1 2 4.60 1.58 12.77 o -13 1 2 38.72 48.31 10.26 o -12 1 2 669.65 660.62 18.66 o -11 1 2 295.97 248.46 12.65 o -10 1 2 74.46 88.21 11.25 o -9 1 2 1.60 -3.52 4.15 o -8 1 2 3059.70 3155.22 29.55 o -7 1 2 1866.08 2057.91 20.85 o -6 1 2 882.47 1038.57 12.45 o -5 1 2 380.76 346.03 6.50 o -4 1 2 5392.10 5495.41 42.96 o -3 1 2 2892.13 2772.80 22.99 o -2 1 2 11832.54 11906.78 98.15 o -1 1 2 730.25 706.49 9.35 o 0 1 2 30538.74 29355.01 891.38 o 1 1 2 6043.94 6107.03 68.62 o 2 1 2 2340.67 2350.52 56.67 o 3 1 2 1085.18 1119.38 15.91 o 4 1 2 71.17 80.75 5.49 o 5 1 2 1647.56 1650.38 22.46 o 6 1 2 334.05 327.95 7.74 o 7 1 2 181.53 192.43 7.84 o 8 1 2 3773.20 3663.17 39.72 o 9 1 2 338.97 333.83 12.19 o 10 1 2 1161.24 1075.87 25.70 o 11 1 2 497.26 437.42 15.43 o 12 1 2 1.76 -3.57 8.05 o 13 1 2 690.68 710.48 32.90 o 14 1 2 626.29 560.59 31.37 o 15 1 2 467.51 485.14 31.47 o 16 1 2 4.15 -6.74 19.27 o -16 2 2 39.97 21.86 17.95 o -15 2 2 0.28 -2.96 10.01 o -14 2 2 2.79 17.47 10.14 o -13 2 2 44.74 53.39 10.59 o -12 2 2 903.51 841.73 21.41 o -11 2 2 481.68 444.61 16.05 o -10 2 2 8.33 8.46 7.11 o -9 2 2 879.97 819.83 18.91 o -8 2 2 129.34 187.38 11.20 o -7 2 2 1248.39 1337.45 15.74 o -6 2 2 339.63 446.98 9.95 o -5 2 2 9.39 10.80 3.47 o -4 2 2 668.24 714.10 14.02 o -3 2 2 440.96 416.04 7.84 o -2 2 2 1940.29 2144.48 23.67 o -1 2 2 1414.84 1431.31 15.32 o 0 2 2 4307.06 4554.01 41.15 o 1 2 2 644.75 602.08 11.00 o 2 2 2 1113.84 1184.36 15.15 o 3 2 2 1556.00 1557.25 15.90 o 4 2 2 11.61 5.86 4.24 o 5 2 2 291.75 307.22 13.64 o 6 2 2 2947.67 3281.36 40.40 o 7 2 2 278.19 285.50 12.08 o 8 2 2 1071.10 1119.30 21.66 o 9 2 2 764.64 758.69 18.61 o 10 2 2 32.09 32.22 8.74 o 11 2 2 8.40 12.38 9.02 o 12 2 2 147.43 145.89 14.31 o 13 2 2 10.03 5.15 9.59 o 14 2 2 165.60 187.89 18.40 o 15 2 2 2.87 -25.81 17.84 o -15 3 2 139.32 158.20 16.11 o -14 3 2 60.51 95.08 13.73 o -13 3 2 106.55 95.60 12.69 o -12 3 2 203.85 285.48 16.58 o -11 3 2 54.01 90.78 14.89 o -10 3 2 271.15 293.52 15.56 o -9 3 2 117.54 118.59 11.28 o -8 3 2 836.29 797.70 19.42 o -7 3 2 13.48 63.48 9.64 o -6 3 2 2956.81 2955.48 33.81 o -5 3 2 279.46 285.12 8.05 o -4 3 2 4549.06 4392.95 39.41 o -3 3 2 2972.17 2957.39 38.45 o -2 3 2 5561.38 5440.08 46.73 o -1 3 2 1166.62 1149.86 18.14 o 0 3 2 6683.37 6772.59 61.32 o 1 3 2 25.71 19.63 4.69 o 2 3 2 2313.20 2261.85 26.70 o 3 3 2 88.23 107.79 5.97 o 4 3 2 1342.40 1357.39 16.55 o 5 3 2 114.45 160.52 10.04 o 6 3 2 88.44 170.24 16.94 o 7 3 2 71.38 82.04 9.57 o 8 3 2 39.51 77.99 10.04 o 9 3 2 537.81 507.94 17.39 o 10 3 2 70.14 86.51 11.47 o 11 3 2 4.03 -1.38 9.57 o 12 3 2 118.34 192.92 25.40 o 13 3 2 312.58 325.24 22.19 o 14 3 2 296.21 286.03 19.11 o -14 4 2 285.83 250.89 41.00 o -13 4 2 210.15 204.27 20.49 o -12 4 2 708.02 639.77 22.22 o -11 4 2 31.76 40.40 11.06 o -10 4 2 1584.18 1534.92 35.81 o -9 4 2 6.24 14.16 8.82 o -8 4 2 4.10 25.46 8.74 o -7 4 2 142.02 159.70 14.60 o -6 4 2 16.09 13.15 8.55 o -5 4 2 3189.62 3013.33 36.38 o -4 4 2 443.32 494.84 14.97 o -3 4 2 535.33 531.75 12.03 o -2 4 2 583.51 662.67 13.21 o -1 4 2 1328.77 1285.87 18.58 o 0 4 2 30.27 31.77 6.82 o 1 4 2 3089.93 3172.15 52.27 o 2 4 2 244.79 257.53 11.06 o 3 4 2 402.48 413.10 14.00 o 4 4 2 10.72 18.29 9.93 o 5 4 2 3089.23 3106.95 53.15 o 6 4 2 634.22 623.69 19.56 o 7 4 2 479.95 457.32 17.15 o 8 4 2 305.35 296.38 19.27 o 9 4 2 567.51 567.78 19.71 o 10 4 2 601.12 550.81 20.19 o 11 4 2 451.52 489.57 19.96 o 12 4 2 135.07 149.98 15.56 o 13 4 2 621.36 617.89 28.32 o -12 5 2 11.65 12.25 14.76 o -11 5 2 567.11 533.01 28.83 o -10 5 2 226.21 197.56 19.86 o -9 5 2 301.28 217.98 27.54 o -8 5 2 923.57 848.99 24.21 o -7 5 2 79.83 108.47 13.09 o -6 5 2 377.83 387.09 22.48 o -5 5 2 214.69 298.27 16.58 o -4 5 2 685.39 703.58 21.17 o -3 5 2 38.00 60.11 10.59 o -2 5 2 388.79 368.88 12.53 o -1 5 2 26.80 16.76 7.08 o 0 5 2 1248.91 1265.92 22.75 o 1 5 2 3.80 0.49 7.75 o 2 5 2 1937.86 1879.21 46.95 o 3 5 2 21.21 9.91 10.86 o 4 5 2 138.15 109.77 12.72 o 5 5 2 311.06 353.45 17.39 o 6 5 2 2795.40 2639.29 43.69 o 7 5 2 179.55 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