#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208680.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_2208680_Fobs loop_ _publ_author_name 'Zhang, Wei-Bing' 'Ruan, Shuang-Di' 'Zhu, Shu-Juan' 'Xiao, Hong-Ping' 'Ye, Sai-Ya' _publ_section_title ; Di-\m-2-sulfonatobenzoato-bis[aqua(1,10-phenanthroline)copper(II)] trihydrate ; _journal_coeditor_code NG2019 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m875 _journal_page_last m877 _journal_volume 62 _journal_year 2006 _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 97.334 _cell_angle_gamma 90.000 _cell_length_a 15.7402 _cell_length_b 11.0625 _cell_length_c 22.8274 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file ng2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h58m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.18 _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 43436.69 43650.40 1436.80 o 3 0 0 270.33 276.55 17.02 o 4 0 0 13701.70 15467.46 518.94 o 5 0 0 169.63 246.89 13.83 o 6 0 0 35.52 81.87 9.54 o 7 0 0 8792.45 8739.52 218.20 o 8 0 0 18577.99 18851.46 456.54 o 9 0 0 4646.35 4687.35 127.20 o 10 0 0 158.98 97.44 18.14 o 11 0 0 5716.28 6342.76 170.37 o 12 0 0 103.72 68.98 15.84 o 13 0 0 52.88 83.29 19.19 o 14 0 0 3662.19 3546.02 138.52 o 15 0 0 1734.44 1760.93 69.27 o 16 0 0 197.36 224.25 41.00 o 17 0 0 1766.18 1883.55 109.20 o 18 0 0 378.67 461.54 56.40 o 1 1 0 144.44 117.25 14.52 o 2 1 0 1091.48 1206.55 22.27 o 3 1 0 224.65 204.74 6.54 o 4 1 0 77725.16 77903.41 1302.97 o 5 1 0 3229.98 3046.18 80.71 o 6 1 0 1171.01 1249.59 49.20 o 7 1 0 2638.09 2703.89 62.04 o 8 1 0 623.75 631.99 22.76 o 9 1 0 356.08 333.01 17.86 o 10 1 0 1576.47 1529.40 38.30 o 11 1 0 905.72 835.85 28.42 o 12 1 0 1693.91 1568.69 66.49 o 13 1 0 1381.10 1409.44 39.98 o 14 1 0 70.21 68.36 14.78 o 15 1 0 48.10 49.48 17.50 o 16 1 0 79.61 95.49 18.31 o 17 1 0 23.34 0.00 26.84 o 18 1 0 94.87 160.51 41.37 o 0 2 0 1070.82 1151.94 33.00 o 1 2 0 18.95 0.00 4.19 o 2 2 0 166.52 187.83 8.74 o 3 2 0 45239.33 48061.98 718.34 o 4 2 0 80023.56 84735.01 1264.89 o 5 2 0 24.57 35.81 5.89 o 6 2 0 16916.66 18969.39 288.43 o 7 2 0 3526.09 4266.20 71.24 o 8 2 0 431.70 444.11 32.68 o 9 2 0 420.38 432.81 16.40 o 10 2 0 724.72 648.21 30.04 o 11 2 0 215.79 211.06 12.74 o 12 2 0 71.35 67.27 9.81 o 13 2 0 84.58 85.19 16.01 o 14 2 0 1407.68 1313.17 46.92 o 15 2 0 22.61 10.72 18.23 o 16 2 0 29.74 39.22 22.04 o 17 2 0 168.67 183.36 30.43 o 18 2 0 0.09 15.49 20.12 o 1 3 0 461.97 465.04 13.08 o 2 3 0 27.34 37.40 10.93 o 3 3 0 1612.66 1539.90 38.30 o 4 3 0 18993.73 19567.01 331.71 o 5 3 0 4536.31 5199.99 83.42 o 6 3 0 17992.45 18948.04 288.60 o 7 3 0 849.89 859.20 27.70 o 8 3 0 3471.66 3699.79 64.04 o 9 3 0 1348.02 1411.29 30.42 o 10 3 0 30.96 37.03 7.54 o 11 3 0 859.83 791.94 41.89 o 12 3 0 1125.99 1181.82 35.29 o 13 3 0 1803.36 1874.23 101.00 o 14 3 0 2545.63 2467.13 91.69 o 15 3 0 1264.87 1292.05 73.73 o 16 3 0 143.73 166.60 28.98 o 17 3 0 73.93 122.67 32.18 o 18 3 0 144.18 120.49 28.68 o 0 4 0 36075.82 35662.11 1176.40 o 1 4 0 645.53 580.59 15.46 o 2 4 0 28623.24 28863.20 564.85 o 3 4 0 72.63 111.59 14.12 o 4 4 0 181.26 208.59 13.38 o 5 4 0 762.33 801.06 27.05 o 6 4 0 4808.37 4443.73 83.21 o 7 4 0 16.56 73.76 7.64 o 8 4 0 17646.35 17433.14 268.38 o 9 4 0 78.33 68.15 9.46 o 10 4 0 8013.61 8479.65 182.05 o 11 4 0 330.67 369.58 22.27 o 12 4 0 216.05 179.93 23.29 o 13 4 0 647.94 606.41 66.78 o 14 4 0 75.11 47.59 36.15 o 15 4 0 1028.71 997.90 57.14 o 16 4 0 379.10 462.92 42.60 o 17 4 0 718.60 867.09 58.16 o 1 5 0 0.39 5.55 6.03 o 2 5 0 609.53 475.15 13.93 o 3 5 0 246.62 294.59 16.06 o 4 5 0 4906.34 4893.08 118.03 o 5 5 0 531.51 613.69 33.22 o 6 5 0 5581.02 5670.35 125.34 o 7 5 0 234.20 187.63 15.87 o 8 5 0 4751.75 4539.80 105.74 o 9 5 0 233.59 243.11 26.01 o 10 5 0 114.75 136.64 30.10 o 11 5 0 572.19 513.30 27.30 o 12 5 0 280.24 294.88 30.81 o 13 5 0 399.69 444.61 37.97 o 14 5 0 193.48 221.00 31.30 o 15 5 0 508.41 348.15 38.21 o 16 5 0 27.73 43.78 25.90 o 17 5 0 70.49 132.86 46.40 o 0 6 0 1379.70 1164.69 41.25 o 1 6 0 3.58 0.00 4.15 o 2 6 0 273.65 211.93 9.97 o 3 6 0 241.92 238.90 16.12 o 4 6 0 750.65 807.50 29.84 o 5 6 0 17.15 16.62 8.73 o 6 6 0 185.83 192.70 16.66 o 7 6 0 101.39 81.54 13.14 o 8 6 0 1627.69 1625.77 49.84 o 9 6 0 2015.03 2005.33 83.86 o 10 6 0 1869.52 1657.84 94.06 o 11 6 0 223.17 190.67 19.66 o 12 6 0 110.75 47.45 22.42 o 13 6 0 15.98 2.60 44.35 o 14 6 0 206.42 199.83 31.18 o 15 6 0 359.51 368.03 39.79 o 16 6 0 50.44 18.61 21.09 o 1 7 0 3440.64 3615.88 85.69 o 2 7 0 4188.29 3852.92 91.14 o 3 7 0 1153.35 1109.58 37.12 o 4 7 0 14464.97 14244.66 299.84 o 5 7 0 2530.37 2454.29 66.26 o 6 7 0 5275.14 5189.43 120.50 o 7 7 0 468.02 440.60 25.57 o 8 7 0 52.81 54.85 13.40 o 9 7 0 857.80 752.47 33.62 o 10 7 0 543.74 562.88 54.62 o 11 7 0 742.73 785.22 36.26 o 12 7 0 780.82 862.69 49.23 o 13 7 0 1294.94 1491.36 66.76 o 14 7 0 1160.22 1091.77 60.55 o 15 7 0 40.54 54.55 23.15 o 0 8 0 8411.33 8397.90 323.88 o 1 8 0 51.03 63.64 11.74 o 2 8 0 1371.02 1369.47 55.32 o 3 8 0 567.18 561.19 26.87 o 4 8 0 31.43 32.80 11.41 o 5 8 0 51.42 28.22 11.53 o 6 8 0 118.38 97.56 16.06 o 7 8 0 1117.45 1011.18 39.98 o 8 8 0 2681.74 2845.40 78.68 o 9 8 0 23.33 40.10 14.45 o 10 8 0 1396.05 1403.90 50.64 o 11 8 0 6.72 1.73 25.42 o 12 8 0 3.06 5.25 17.17 o 13 8 0 16.01 36.75 19.51 o 14 8 0 6.05 11.03 19.82 o 15 8 0 117.00 93.23 26.40 o 1 9 0 21.22 31.70 19.32 o 2 9 0 353.56 339.78 33.29 o 3 9 0 861.52 802.79 131.26 o 4 9 0 452.21 431.84 26.76 o 5 9 0 2619.66 2431.89 111.20 o 6 9 0 0.56 0.00 10.90 o 7 9 0 485.19 531.21 31.35 o 8 9 0 15.63 0.00 12.98 o 9 9 0 130.18 88.09 24.71 o 10 9 0 5.81 18.70 14.06 o 11 9 0 9.34 38.77 15.24 o 12 9 0 123.13 153.65 67.27 o 13 9 0 9.55 17.32 19.44 o 0 10 0 615.71 596.58 61.99 o 1 10 0 405.05 455.95 56.34 o 2 10 0 154.39 220.18 90.13 o 3 10 0 5.51 20.64 17.90 o 4 10 0 3.52 0.00 15.86 o 5 10 0 40.45 23.19 18.62 o 6 10 0 2.74 2.47 12.26 o 7 10 0 999.93 971.14 42.92 o 8 10 0 646.19 713.88 65.03 o 9 10 0 219.10 254.04 26.25 o 10 10 0 643.32 674.74 38.29 o 11 10 0 2.36 28.49 19.83 o 12 10 0 72.00 114.43 26.33 o 1 11 0 1373.35 1266.74 64.83 o 2 11 0 1305.74 1347.21 67.99 o 3 11 0 107.47 142.51 29.24 o 4 11 0 3239.07 3246.15 117.13 o 5 11 0 272.92 294.39 36.96 o 6 11 0 232.30 269.07 35.44 o 7 11 0 28.92 24.67 33.36 o 8 11 0 0.12 2.20 50.75 o 9 11 0 90.63 131.09 47.97 o 10 11 0 180.26 181.12 24.53 o 0 12 0 558.03 688.64 75.66 o 1 12 0 102.77 130.56 28.54 o 2 12 0 28.46 44.81 66.59 o 3 12 0 159.71 116.54 41.50 o 4 12 0 0.00 37.56 24.14 o 5 12 0 1.63 1.82 19.69 o 6 12 0 353.85 429.13 55.53 o 7 12 0 104.53 114.42 29.01 o 8 12 0 522.30 582.16 50.53 o 1 13 0 51.21 115.00 30.03 o 2 13 0 201.13 277.15 42.29 o 3 13 0 747.68 679.38 57.27 o -18 1 1 135.89 169.09 42.61 o -17 1 1 1065.45 1067.16 57.41 o -16 1 1 184.65 172.81 22.26 o -15 1 1 1323.24 1415.88 50.40 o -14 1 1 259.00 217.76 22.43 o -13 1 1 1.49 11.06 9.32 o -12 1 1 5.76 16.53 8.98 o -11 1 1 1191.00 1147.56 28.76 o -10 1 1 145.47 127.47 9.49 o -9 1 1 13.25 24.67 5.46 o -8 1 1 827.82 717.14 18.78 o -7 1 1 13.25 7.84 4.06 o -6 1 1 6730.97 6910.60 109.61 o -5 1 1 53.57 32.96 3.89 o -4 1 1 446.02 521.04 12.03 o -3 1 1 267.22 261.25 7.42 o -2 1 1 15292.18 16057.68 241.45 o -1 1 1 3836.78 3963.69 79.34 o 0 1 1 69672.65 60871.77 1024.14 o 1 1 1 5750.68 6401.18 109.23 o 2 1 1 32893.70 35114.98 586.00 o 3 1 1 1307.43 1233.11 25.45 o 4 1 1 29161.19 32073.70 535.90 o 5 1 1 106.86 101.12 7.46 o 6 1 1 2204.32 1978.97 46.55 o 7 1 1 46.77 40.37 6.98 o 8 1 1 2074.81 1752.49 45.12 o 9 1 1 1933.70 2006.71 57.67 o 10 1 1 577.23 479.51 31.50 o 11 1 1 4.32 3.91 7.01 o 12 1 1 430.29 436.85 21.11 o 13 1 1 743.42 750.60 28.06 o 14 1 1 57.44 50.14 14.73 o 15 1 1 20.89 42.51 14.98 o 16 1 1 713.33 749.64 50.46 o 17 1 1 424.81 484.65 57.65 o 18 1 1 59.42 78.39 36.77 o -18 2 1 5.30 30.99 22.04 o -17 2 1 57.64 89.64 23.89 o -16 2 1 2.45 0.00 17.42 o -15 2 1 2196.34 2189.12 228.53 o -14 2 1 140.10 173.42 19.82 o -13 2 1 3980.15 3998.63 98.88 o -12 2 1 7266.67 7370.88 139.24 o -11 2 1 5332.95 5281.15 91.40 o -10 2 1 4385.68 4216.64 82.71 o -9 2 1 3426.30 3313.60 59.89 o -8 2 1 276.18 254.27 12.24 o -7 2 1 2304.88 2031.09 37.57 o -6 2 1 5975.06 5830.92 93.29 o -5 2 1 1963.20 2424.55 41.67 o -4 2 1 26564.67 26485.93 398.17 o -3 2 1 45080.38 46991.63 702.17 o -2 2 1 21569.56 22298.77 434.46 o -1 2 1 121.64 91.48 3.96 o 0 2 1 96.17 98.06 14.50 o 1 2 1 183.18 178.55 6.12 o 2 2 1 74653.40 76074.70 1268.93 o 3 2 1 43.43 17.64 5.01 o 4 2 1 120178.30 120162.37 1794.32 o 5 2 1 12864.29 14007.91 213.94 o 6 2 1 16802.56 17671.33 269.57 o 7 2 1 86.54 67.05 7.34 o 8 2 1 1453.33 1419.13 53.99 o 9 2 1 3562.10 3700.68 72.83 o 10 2 1 6444.04 5984.61 112.02 o 11 2 1 303.30 296.50 15.88 o 12 2 1 4913.67 4949.40 99.63 o 13 2 1 837.03 811.85 35.33 o 14 2 1 927.42 859.16 38.35 o 15 2 1 1324.19 1308.02 61.38 o 16 2 1 95.04 84.64 25.11 o 17 2 1 270.36 208.31 32.89 o 18 2 1 1.50 43.73 30.31 o -18 3 1 17.92 21.99 20.97 o -17 3 1 267.60 352.51 51.56 o -16 3 1 580.27 597.18 45.73 o -15 3 1 217.91 227.29 57.21 o -14 3 1 57.98 71.53 21.94 o -13 3 1 1504.04 1504.77 119.39 o -12 3 1 140.32 108.56 12.46 o -11 3 1 1505.30 1515.22 39.81 o -10 3 1 5.21 18.56 6.30 o -9 3 1 675.82 504.61 31.07 o -8 3 1 381.64 313.63 11.98 o -7 3 1 1840.75 2011.27 48.34 o -6 3 1 2921.77 2900.21 51.16 o -5 3 1 457.06 593.26 14.31 o -4 3 1 6105.63 6716.30 118.05 o -3 3 1 74.39 55.89 7.32 o -2 3 1 28806.77 30013.97 584.70 o -1 3 1 1.15 3.49 4.72 o 0 3 1 2079.20 2349.75 44.41 o 1 3 1 36.67 40.60 3.78 o 2 3 1 6760.23 7480.76 152.45 o 3 3 1 7820.03 8206.64 142.83 o 4 3 1 12439.31 13998.94 210.59 o 5 3 1 280.19 273.21 8.94 o 6 3 1 3984.57 3669.82 61.81 o 7 3 1 9152.38 10818.30 169.09 o 8 3 1 6711.16 6847.66 111.04 o 9 3 1 893.09 830.26 21.33 o 10 3 1 2857.63 2713.11 146.04 o 11 3 1 986.39 1003.74 42.09 o 12 3 1 632.37 590.18 27.76 o 13 3 1 721.41 742.56 34.59 o 14 3 1 1280.11 1182.43 58.31 o 15 3 1 133.27 144.26 26.75 o 16 3 1 42.58 10.69 18.09 o 17 3 1 2.61 0.00 19.88 o 18 3 1 26.83 10.11 22.74 o -17 4 1 24.11 15.97 21.57 o -16 4 1 13.89 27.63 21.34 o -15 4 1 76.89 77.03 23.58 o -14 4 1 638.31 636.32 50.50 o -13 4 1 16.79 0.00 14.66 o -12 4 1 31.37 24.26 11.43 o -11 4 1 841.11 795.53 39.69 o -10 4 1 429.37 445.78 23.10 o -9 4 1 2220.65 2266.68 50.01 o -8 4 1 613.97 553.34 16.43 o -7 4 1 1263.02 1453.10 33.66 o -6 4 1 6889.59 7425.59 132.74 o -5 4 1 8559.52 8898.33 184.04 o -4 4 1 849.16 803.55 26.08 o -3 4 1 12696.08 14150.83 283.31 o -2 4 1 60.65 46.13 8.69 o -1 4 1 1.28 25.74 7.81 o 0 4 1 3359.49 3440.56 64.03 o 1 4 1 5498.41 5981.15 106.25 o 2 4 1 615.53 612.40 15.66 o 3 4 1 1641.57 1776.63 45.32 o 4 4 1 5968.52 5712.75 122.43 o 5 4 1 122.01 99.52 6.88 o 6 4 1 5959.43 7276.36 113.99 o 7 4 1 1155.87 1132.20 45.20 o 8 4 1 3856.76 3826.31 75.69 o 9 4 1 204.16 137.49 12.05 o 10 4 1 47.02 42.73 11.56 o 11 4 1 7.30 4.44 8.96 o 12 4 1 2039.06 1761.10 175.98 o 13 4 1 157.45 179.66 52.24 o 14 4 1 30.14 33.00 17.70 o 15 4 1 78.52 83.63 24.13 o 16 4 1 12.18 10.49 19.93 o 17 4 1 12.81 0.00 21.26 o -17 5 1 485.60 442.97 44.58 o -16 5 1 3.99 10.00 27.15 o -15 5 1 2331.01 2329.05 126.66 o -14 5 1 15.79 7.86 19.21 o -13 5 1 0.85 0.22 15.76 o -12 5 1 711.11 679.66 42.56 o -11 5 1 780.52 775.54 32.23 o -10 5 1 4311.02 4340.67 103.34 o -9 5 1 1241.16 1236.42 40.38 o -8 5 1 13618.78 13320.19 274.21 o -7 5 1 1373.26 1383.88 41.91 o -6 5 1 6089.61 5803.39 127.73 o -5 5 1 1011.37 977.64 33.41 o -4 5 1 2501.16 2211.23 56.16 o -3 5 1 374.68 392.61 18.12 o -2 5 1 6250.20 6194.74 96.98 o -1 5 1 3155.22 2972.39 57.91 o 0 5 1 11269.70 10660.69 185.55 o 1 5 1 737.67 605.85 17.43 o 2 5 1 5675.22 4888.72 89.67 o 3 5 1 2795.31 2943.88 70.15 o 4 5 1 6806.94 7511.80 159.20 o 5 5 1 4089.02 4089.93 94.15 o 6 5 1 7830.73 7416.61 159.46 o 7 5 1 4132.83 3901.99 92.46 o 8 5 1 18725.72 17894.74 818.17 o 9 5 1 1897.93 1885.61 54.92 o 10 5 1 762.45 744.43 45.36 o 11 5 1 1636.21 1578.18 50.69 o 12 5 1 485.24 528.88 28.61 o 13 5 1 72.50 67.80 19.02 o 14 5 1 622.39 617.55 45.72 o 15 5 1 857.98 959.59 63.48 o 16 5 1 512.71 492.77 45.42 o 17 5 1 488.18 472.37 93.05 o -16 6 1 12.77 0.00 19.02 o -15 6 1 300.03 339.30 72.18 o -14 6 1 53.19 75.97 57.89 o -13 6 1 1231.89 1257.60 199.21 o -12 6 1 293.42 321.91 25.89 o -11 6 1 1320.04 1383.30 46.98 o -10 6 1 1948.32 1957.68 57.70 o -9 6 1 329.95 292.12 22.44 o -8 6 1 315.13 274.68 20.23 o -7 6 1 765.23 815.79 31.46 o -6 6 1 129.75 109.82 13.86 o -5 6 1 1468.60 1450.97 43.62 o -4 6 1 7280.43 6632.48 144.31 o -3 6 1 1407.33 1507.98 43.60 o -2 6 1 2312.00 2057.52 37.19 o -1 6 1 59.84 63.65 13.28 o 0 6 1 368.67 274.28 12.11 o 1 6 1 1417.27 1442.65 33.06 o 2 6 1 3303.36 2944.75 58.34 o 3 6 1 168.88 167.16 14.21 o 4 6 1 13048.62 12995.63 267.29 o 5 6 1 2294.79 2445.58 64.89 o 6 6 1 1808.67 1574.77 47.62 o 7 6 1 421.58 465.27 24.87 o 8 6 1 739.73 716.32 30.96 o 9 6 1 73.93 60.18 13.98 o 10 6 1 2333.92 2332.70 66.69 o 11 6 1 136.49 90.87 16.21 o 12 6 1 4253.83 4272.43 107.86 o 13 6 1 1475.29 1477.69 65.20 o 14 6 1 550.92 509.49 61.25 o 15 6 1 97.56 132.10 36.65 o 16 6 1 346.68 336.45 40.38 o -16 7 1 18.98 33.07 23.16 o -15 7 1 73.07 127.79 37.71 o -14 7 1 35.93 86.66 23.95 o -13 7 1 19.53 47.07 19.56 o -12 7 1 94.30 114.76 24.10 o -11 7 1 81.24 76.67 15.35 o -10 7 1 34.47 28.58 12.51 o -9 7 1 194.07 172.38 18.97 o -8 7 1 991.40 982.63 80.78 o -7 7 1 500.50 517.17 29.36 o -6 7 1 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